########################################################################################################################################################################################################################## Database Name: UTHSC_ETHZ_BXD_Liver_Polar_Metabolites_Extraction_CD+HFD_Cohorts_Dec23_log2 GeneNetwork Accession Number: GN1057 For more information regarding this data set please visit: http://www.genenetwork.org/webqtl/main.py?FormID=sharinginfo&GN_AccessionId=1057 Z-Score. In general, the array data that we enter in GeneNetwork have been log transformed and then z-score normalized, but instead of leaving the mean at 0 and the standard deviation of 1 unit, the data is rescaled to a mean of 8 units with a standard deviation of 2 units (what we call 2Z + 8 normalized data). Usage Conditions and Limitations: Data sets that have been incorporated in the GeneNetwork belong to individuals, groups, and companies listed in the Status and Contacts page. 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Data providers shall not be responsible for any damage or loss of any kind arising out of or related to your use of the databases,including without limitation data loss or corruption, regardless of whether such liability is based in tort, contract, or otherwise. ########################################################################################################################################################################################################################## ProbeSet Gene Symbol Chr Mb Gene Id Strand Gene Blat Mb Start Blat Mb End Description Aliases Blat Sequence UniGeneId OMIM HomoloGeneID H0927 H1103 H1764 H0526 H0527 H2012 H2018 H0516 H0521 H0522 H1293 H1301 H1681 H1682 H1818 H1812 H1813 H1885 H1886 H1147 H0529 H1142 H1143 H0532 H1144 H1145 H1228 H1227 H1568 H1569 H1222 H1232 H1223 H1224 H1230 H1444 H1445 H1446 H2286 H2287 H2288 H2290 H1233 H1303 H1295 H1302 H1162 H1165 H0645 H0646 H1443 H1169 H1153 H1154 H1163 H0642 H0643 H1171 H1304 H1797 H1149 H1150 H1006 H0365 H0367 H2577 H2578 H1017 H1009 H0368 H0370 H0095 H0096 H1333 H1576 H1541 H1034 H1277 H1791 H1792 H2259 H2519 H2520 H0777 H0778 H2433 H2434 H1045 H1040 H1041 H0742 H0743 H1800 H1521 H0772 H0773 H0770 H0771 H0734 H0732 H1037 H0668 H0669 H1782 H1520 H1042 H1043 H1531 H2349 H2350 H0087 H0088 H1801 H1802 H2494 H2495 H2035 H2032 H2033 H1137 H1470 H1471 H0596 H2030 H2031 H0286 H0288 H0765 H0766 H0273 H0275 H1048 H1054 H1052 H1053 H0272 H1056 H0673 H0675 H1322 H1473 H1474 H2040 H1327 H0679 H0680 H1482 H1057 H1058 H1483 H1691 H2037 H1593 H1594 H1488 H1481 H1688 H1689 H2154 H2315 H1325 H1326 H1756 H1757 H0244 H0246 H1505 H1822 H1823 H1501 H1502 H1824 H1825 H1687 H1826 H1827 H1391 H1762 H1830 H2160 H0136 H0132 H1835 H1913 H0004 H0005 H2054 H1377 H1378 H0588 H2046 H2053 H1188 H1189 H1454 H1455 H0069 H0070 H0209 H0211 H1239 H1772 H0698 H0699 H1452 H1453 H0214 H0216 H0210 H2058 H2056 H2057 H1918 H1919 H1518 H0703 H0704 H1515 H0598 H0600 H1181 H1182 H0851 H0854 H0847 H0848 H0833 H0836 H0556 H0557 H0762 H0763 H0236 H0169 H0170 H0171 H0234 H0235 H1065 H1280 H1840 H1841 H2145 H2146 H1724 H1770 H2063 H1842 H1843 H2148 H2149 H0218 H0219 H1722 H1922 H1798 H1206 H1844 H1478 H1436 H1847 H1848 H1315 H1434 H1435 H0701 H0702 H2092 H1872 H0820 H0821 H1414 H1741 H0818 H0819 H2090 H2091 H1416 H1751 H0474 H0475 H1716 H1199 H1203 H1204 H1200 H1201 H0807 H0808 H1786 H1787 H1283 H1284 H2098 H2097 H1720 H1784 H1285 H1298 H0458 H1411 H2107 H2108 H1793 H1794 H1595 H1596 H1412 H1413 H1410 H1710 H1766 H1714 H1789 H1790 H1597 H1598 H1406 H1407 H1708 H1712 H1713 H1558 H0222 H0224 H2127 H2128 H1560 H0221 H0223 H2124 H2125 H1343 H1344 H0758 H0759 H0393 H0394 H2316 H1079 H1080 H1898 H1899 H1068 H1069 H1081 H1290 H1070 H1071 H1850 H0591 H0592 H2142 H1328 H0574 H0575 H1087 H1281 H1903 H2069 H1486 H1487 H1491 H1511 H1512 H1855 H1936 H0451 H0453 H1728 H1905 H1928 H0186 H0188 H1860 H1906 H1907 H1450 H1451 H1859 H2072 H1506 H1448 H1862 H2071 H2089 H1466 H1546 H0265 H0267 H0182 H0184 H1179 H1180 H0780 H0782 H1329 H1330 H1463 H1544 H1545 H1197 H1198 H0181 H0183 H0623 H0624 H1561 H1562 H0030 H0031 H1397 H1398 H0146 H0148 H0328 H0330 H1866 H1867 H0145 H0147 H0831 H0832 H1429 H1554 H1555 H0824 H0826 H0823 H0825 H0582 H0583 H1781 H1683 H1684 H1733 H0238 H0240 H0237 H0239 H0299 H0301 H0637 H0638 H2575 H0559 H0560 H0254 H0252 H0614 H0615 H2452 H1090 H1091 H0296 H0298 H2498 H0549 H0550 H1945 H0547 H0548 H0241 H0243 H0897 H0929 H2077 H0554 H0555 H2076 H1320 H1321 H0178 H0179 H0176 H0177 H1096 H0755 H0756 H1702 H1095 H0736 H0737 H1097 H1098 H1093 H1094 H0883 H0884 H0881 H1564 H1565 H1742 H1270 H1271 H1273 H0856 H0857 H1275 H1276 H2251 H2252 H1524 H1769 H1522 H0628 H0629 H1354 H1355 H1356 H0258 H0480 H1241 H1313 H1190 H1184 H1296 H1799 H1213 H1297 H0247 H0248 H2086 H1300 H1186 H1187 H1513 H1192 H1193 H2084 H2085 H2114 H1426 H1424 H1425 H0468 H0469 H1421 H1422 H1942 H0465 H0466 H1420 H0448 H0450 H1499 H1746 H1695 H0229 H1697 H1363 H1364 H1358 H1498 H1916 H1750 H1696 H1362 H1360 H1361 H1590 H1140 H1131 H1132 H1141 H1156 H1158 H1159 H1160 H1216 H1217 H1352 H1221 H1254 H1256 H1084 H1085 H1236 H1237 H1262 H1263 H1264 H1376 H1585 H1589 H1753 H1917 H1305 H1350 H2015 H2132 H2007 H2008 H2009 H2010 H1107 H1776 H1266 H1267 H1438 H1439 H1440 H1441 H1369 H1743 H1915 H1883 H0882 71.01382126_MZ Pyruvaldehyde, Methylglyoxyl Un 1.0 None None None None methylglyoxyl (MGO, also known as pyruvaldehyde) is the organic compound with the formula CH3C(O)CHO) associated with the formation of advanced glycation end products (AGEs). It is a reduced derivative of pyruvic acid. It is a reactive compound that is implicated in the biology of diabetes. Methylglyoxal is produced industrially by degradation of carbohydrates using overexpressed methylglyoxal synthase.[1] It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals. C3H4O2, Malondialdehyde None None None 13.154 13.96 13.907 14.076 14.231 14.085 14.181 14.111 14.303 13.827 14.191 14.104 14.35 14.615 14.197 14.472 13.99 13.739 13.956 13.745 14.171 14.302 13.716 14.047 14.023 14.404 14.137 14.002 14.071 13.797 14.067 13.981 14.23 14.303 14.418 13.946 14.234 14.315 14.31 14.478 13.985 14.127 14.345 14.475 13.979 14.041 13.386 14.268 14.196 13.976 14.172 13.787 13.382 14.222 14.157 13.966 14.231 14.255 14.405 14.52 13.979 14.175 13.948 14.136 14.298 14.023 13.978 14.179 14.16 14.267 13.851 13.873 13.787 13.832 13.624 13.836 13.346 13.832 14.148 14.007 14.617 14.147 13.979 14.114 13.768 13.769 14.382 13.914 13.969 13.921 14.364 13.95 14.1 14.26 13.798 13.974 13.89 13.726 14.395 13.891 14.226 14.18 14.173 14.324 14.354 14.176 14.018 14.123 14.271 14.323 14.2 13.73 14.106 13.916 14.263 13.716 13.705 13.418 14.397 14.502 14.157 14.199 14.415 14.027 13.676 14.263 14.052 13.46 13.555 13.449 13.204 13.916 13.646 14.268 14.401 13.851 14.305 13.966 14.075 13.907 14.234 14.239 13.202 14.052 13.433 13.662 13.863 13.7 14.119 13.91 13.97 13.632 14.013 13.982 13.702 13.936 14.351 14.011 14.116 13.935 14.294 14.301 14.553 14.104 13.344 13.544 14.244 14.025 13.84 14.129 14.23 14.501 14.466 14.181 14.221 14.067 13.943 14.105 14.143 14.225 14.088 13.991 14.228 14.186 14.184 13.562 13.729 14.395 14.212 14.487 14.144 13.973 13.717 13.943 14.03 14.144 13.547 13.882 13.926 14.081 14.463 14.223 14.355 14.349 14.198 14.211 14.33 14.39 14.39 14.034 14.5 14.642 13.855 14.021 13.789 14.15 14.242 13.911 14.215 14.309 14.293 14.209 14.363 14.021 14.117 14.173 14.101 14.1 14.108 13.895 13.68 13.757 13.977 13.711 14.196 13.237 14.21 14.038 14.297 14.355 13.955 14.084 13.887 13.566 14.11 14.186 13.936 13.956 13.752 14.465 14.04 13.636 13.491 14.434 14.367 13.992 13.686 13.74 13.89 13.932 14.214 13.662 13.964 14.099 13.942 14.241 14.415 14.207 14.191 13.961 14.109 13.83 14.134 13.762 14.078 13.682 14.308 14.084 14.037 13.863 13.9 13.825 13.517 13.92 14.231 14.32 14.212 14.056 14.016 14.208 14.386 13.92 13.447 14.046 14.165 14.369 14.343 14.402 14.139 13.993 13.555 13.636 13.786 14.134 14.254 13.993 14.115 13.981 13.924 14.274 14.309 14.083 13.805 14.415 14.103 14.191 14.308 14.262 14.251 14.111 14.055 14.268 13.982 13.806 13.578 14.237 14.313 14.352 14.265 13.45 14.758 14.505 13.604 13.61 13.726 13.599 14.025 14.132 14.064 13.972 14.039 13.647 13.823 13.844 14.046 13.66 14.008 13.435 13.568 13.93 13.691 14.038 13.859 13.938 13.893 14.015 14.138 13.976 13.377 13.988 14.17 13.892 14.084 14.201 14.367 14.429 14.154 14.143 13.889 14.058 14.029 14.116 13.896 14.103 14.238 13.967 14.104 14.381 14.263 14.524 14.178 14.174 14.232 14.4 13.898 13.83 14.412 14.08 13.879 13.735 14.161 13.355 14.344 14.144 14.193 14.119 14.364 14.186 14.582 14.449 14.329 13.828 13.606 14.087 13.924 13.989 13.912 14.306 14.192 13.862 14.028 14.101 13.74 13.841 13.81 14.31 14.524 14.178 13.57 14.376 14.326 13.22 13.736 13.825 14.044 14.055 13.667 14.086 14.013 13.804 14.105 13.488 14.438 14.364 14.215 14.166 13.377 13.069 14.057 14.124 13.776 13.499 13.794 14.191 13.517 13.786 14.289 13.707 13.983 13.845 14.03 14.044 13.993 14.289 13.423 13.665 13.972 14.016 13.87 14.191 14.136 13.943 13.549 13.69 14.409 14.18 14.269 13.684 14.345 13.899 14.066 14.154 14.217 14.437 13.427 13.803 14.118 13.946 13.583 14.081 14.227 14.152 14.287 14.063 14.043 14.011 13.945 14.219 14.201 14.27 13.971 13.596 13.845 14.296 13.935 13.149 14.623 14.429 13.977 14.391 14.094 13.946 13.75 13.811 14.445 14.351 14.4 13.968 14.401 14.399 14.018 13.884 13.774 14.226 14.175 14.128 13.893 14.309 13.94 14.224 14.377 14.149 14.32 14.402 14.184 14.264 14.42 13.831 13.697 14.339 14.461 13.1 13.923 14.051 14.1 14.236 14.229 14.002 14.167 14.126 14.367 14.536 13.824 14.032 14.375 14.16 14.103 14.331 14.182 14.481 13.954 13.896 14.262 14.256 14.327 14.589 14.259 13.592 14.116 14.104 14.04 14.471 14.136 14.425 14.176 14.049 13.234 14.107 13.497 14.049 14.273 13.674 14.044 14.178 14.095 13.636 13.886 14.335 14.258 13.84 13.946 14.37 14.051 13.905 13.658 14.215 14.239 13.821 14.881 14.27 14.122 14.345 14.405 14.444 14.051 13.914 14.204 14.246 14.417 14.576 14.37 13.961 14.185 13.755 14.158 13.465 13.95 14.382 72.99314123_MZ Glyoxylic acid Un 1.0 None None None None Glyoxylic acid or oxoacetic acid is an organic compound that is both an aldehyde and a carboxylic acid. Glyoxylic acid is a liquid with a melting Point of -93 degree centigrade and a boiling Point of 111 degree centigrade. It is an intermediate of the glyoxylate cycle, which enables certain organisms to convert fatty acids into carbohydrates. The conjugate base of gloxylic acid is known as glyoxylate. This compound is an intermediate of the glyoxylate cycle, which enables organisms, such as bacteria, fungi and plants to convert fatty acids into carbohydrates. Glyoxylate is the byproduct of the amidation process in biosynthesis of several amidated peptides. The glyoxylate cycle is a metabolic pathway occurring in plants, and several microorganisms, such as E. coli and yeast. Recent research shows that it is present in vertebrates (including humans) and insects. The glyoxylate cycle allows these organisms to use fats for the synthesis of carbohydrates. [PMID: 16396466]. C2H2O3 None None None 11.206 11.508 10.813 12.267 11.617 12.016 11.603 11.594 11.952 11.284 12.285 12.072 11.956 11.634 11.566 11.828 11.48 11.021 11.346 11.065 11.738 12.021 11.611 11.472 11.456 11.686 11.727 11.764 11.792 11.273 11.678 11.353 11.573 11.623 12.03 11.483 11.827 12.197 11.852 12.091 11.889 11.754 11.831 11.816 11.549 11.5 11.164 11.369 11.535 11.594 11.42 11.475 10.841 11.49 11.918 11.212 11.516 11.972 11.737 11.67 11.732 11.448 11.689 11.791 12.186 12.439 11.439 11.7 11.69 11.687 11.451 11.52 11.388 11.344 11.42 11.482 11.356 11.522 11.708 11.398 12.428 11.817 11.558 11.462 11.323 11.606 11.723 11.682 11.475 11.462 11.587 11.422 11.968 12.322 11.166 11.413 11.492 11.554 11.723 11.765 11.78 12.064 11.659 11.089 12.042 11.653 11.9 11.499 11.824 11.873 12.087 11.412 11.652 11.381 11.848 11.67 10.875 11.367 12.11 11.776 12.026 11.896 11.916 11.247 11.492 11.325 11.366 11.103 11.228 11.149 11.128 11.264 11.09 11.808 11.707 11.447 12.001 11.561 11.56 11.415 11.558 11.459 11.208 12.013 10.947 11.529 11.267 11.474 11.821 10.755 11.387 11.023 11.671 11.683 11.518 11.318 11.737 11.54 12.323 11.896 11.779 11.433 11.934 11.258 11.839 11.329 11.497 11.535 11.372 11.67 11.829 11.688 11.411 12.032 11.434 11.448 11.214 11.49 11.746 11.945 11.363 11.487 11.636 11.353 11.977 11.163 11.293 12.435 11.851 12.24 11.607 11.643 11.442 11.681 11.958 11.245 11.271 11.634 11.284 11.921 12.281 11.873 11.971 12.059 12.235 12.081 12.181 11.557 11.959 11.575 12.096 12.183 11.514 11.556 12.344 11.723 11.82 11.893 11.92 11.867 11.695 11.74 11.538 11.23 11.874 11.721 11.655 11.669 11.803 11.684 11.143 11.271 11.442 11.397 11.666 11.438 12.019 11.695 11.684 12.12 11.657 11.394 11.32 11.33 11.618 11.748 11.753 11.562 11.577 11.927 11.473 11.748 12.206 11.491 11.836 11.884 11.289 11.659 11.716 11.543 11.287 11.287 11.698 11.627 11.291 11.855 11.825 11.548 11.868 11.736 11.624 11.565 11.549 11.408 11.209 11.4 11.951 11.45 11.301 11.74 12.3 11.44 11.463 11.351 11.795 12.462 12.141 11.608 11.58 11.152 11.572 11.529 11.272 11.891 11.34 11.79 12.138 11.979 11.659 12.218 11.206 11.479 11.394 11.684 11.761 11.219 11.846 11.732 11.585 11.272 11.473 11.411 12.151 12.052 11.885 11.914 12.087 11.444 11.988 11.222 11.283 11.877 11.799 11.686 11.288 11.774 11.543 12.122 12.041 10.966 11.696 12.037 12.225 11.758 11.815 11.384 11.69 11.518 11.669 11.58 11.366 11.323 11.456 11.954 11.376 11.967 11.522 10.971 11.796 11.316 11.119 11.135 11.252 12.039 11.545 11.632 11.795 11.524 11.223 11.435 11.347 11.524 11.76 11.871 11.772 12.088 11.562 11.846 12.191 11.885 11.381 11.725 12.137 12.273 12.074 11.902 12.078 11.984 11.805 11.613 11.265 12.2 11.676 11.342 11.323 11.898 11.485 11.619 11.606 11.236 11.378 10.868 11.775 12.055 11.756 12.168 11.833 11.68 11.638 12.291 11.808 12.554 11.141 11.283 11.331 11.634 11.18 12.095 11.675 11.614 11.324 11.29 10.909 11.498 11.27 12.069 11.785 11.779 11.047 11.821 11.928 11.333 11.225 11.336 11.441 11.822 11.405 11.673 11.738 11.6 11.772 11.138 12.511 12.071 11.791 11.862 11.332 10.856 11.816 12.229 11.308 11.297 11.524 11.697 11.045 11.5 11.788 11.411 11.499 11.427 11.551 11.122 11.637 11.644 11.358 10.917 11.549 11.573 11.87 11.409 11.402 11.579 11.057 11.613 11.558 11.446 11.424 11.174 11.842 11.636 12.156 11.853 11.956 11.741 11.94 12.265 11.482 11.757 11.024 11.599 11.683 11.774 11.519 11.424 11.541 11.838 11.593 11.355 12.287 12.232 11.615 12.046 11.634 12.084 11.346 11.89 12.134 11.917 11.792 12.094 11.737 11.407 11.12 11.558 11.89 11.711 11.667 11.3 12.007 11.933 11.55 11.255 12.198 11.867 12.104 11.691 11.456 11.695 11.454 11.226 11.993 11.289 11.492 12.26 11.349 11.655 11.514 12.464 11.058 12.044 11.96 11.133 11.524 11.686 11.456 11.758 11.339 11.886 11.928 11.709 11.527 12.005 11.468 11.6 11.607 11.561 11.691 11.622 11.424 11.831 12.017 11.135 11.918 11.781 12.164 11.901 11.263 11.937 11.413 11.728 11.717 12.321 11.435 12.176 12.205 11.842 10.949 11.567 11.307 11.768 11.793 11.616 11.274 11.637 11.739 11.584 11.357 11.974 11.686 11.571 11.489 11.767 11.401 11.227 11.167 11.635 11.795 11.352 11.885 11.493 11.129 11.291 11.948 11.762 11.281 11.248 11.974 11.185 12.145 12.679 11.955 11.518 12.009 11.473 11.619 10.762 11.755 12.415 73.02946956_MZ Propionic acid Un 1.0 None None None None Propionic acid (PA) is widely used as an antifungal agent in food. It is present naturally at low levels in dairy products and occurs ubiquitously, together with other short-chain fatty acids (SCFA), in the gastro-intestinal tract of humans and other mammals as an end-product of the microbial digestion of carbohydrates. It has significant physiological activity in animals. PA is irritant but produces no acute systemic effects and has no demonstrable genotoxic potential. (PMID 1628870) Propionic aciduria is one of the most frequent organic acidurias, a disease that comprise many various disorders. The outcome of patients born with Propionic aciduria is poor intellectual development patterns, with 60% having an IQ less than 75 and requiring special education. Successful liver and/or renal transplantations, in a few patients, have resulted in better quality of life but have not necessarily prevented neurological and various visceral complications. These results emphasize the need for permanent metabolic follow-up whatever the therapeutic strategy. (PMID 15868474) Decreased early mortality, less severe symptoms at diagnosis, and more favorable short-term neurodevelopmental outcome were recorded in patients identified through expanded newborn screening. (PMID 16763906). C3H6O2, Lactaldehyde, Hydroxyacetone, D-Lactaldehyde, 3-Hydroxypropanal None None None 14.019 14.548 14.527 14.23 14.545 14.273 14.431 14.49 14.635 14.416 14.319 14.401 14.389 14.626 14.211 14.534 14.66 14.609 14.513 14.615 14.356 14.72 14.508 14.73 14.839 14.713 14.714 14.229 14.566 14.2 14.573 14.734 14.683 14.574 14.768 14.454 14.67 14.673 14.778 14.776 14.404 14.589 14.713 14.766 14.695 14.609 14.42 14.659 14.583 14.494 14.648 14.48 14.054 14.856 14.594 14.621 14.567 14.667 14.759 14.671 14.313 14.723 14.385 14.273 14.605 14.45 14.188 14.459 14.427 14.568 14.519 14.434 14.567 14.38 14.327 14.353 14.246 14.53 14.546 14.695 14.797 14.517 14.405 14.41 14.326 14.556 14.59 14.178 14.292 14.36 14.77 14.584 14.58 14.645 14.676 14.496 14.434 14.564 14.622 14.586 14.256 14.511 14.962 14.614 14.598 14.496 14.489 14.567 14.505 14.411 14.546 15.224 14.464 14.425 14.378 14.441 14.164 14.112 14.746 14.732 14.33 14.64 14.447 14.576 14.566 14.33 14.104 14.4 14.869 14.187 14.022 14.478 14.341 14.568 14.524 14.321 14.54 14.47 14.416 14.131 14.473 14.663 14.479 14.531 14.51 14.654 14.466 14.454 14.373 14.438 14.562 14.405 14.332 14.464 14.142 14.422 14.289 14.388 14.251 14.309 14.668 14.658 14.593 14.52 14.529 14.655 14.752 14.11 14.08 14.734 14.609 14.842 14.775 14.12 14.455 14.56 14.585 13.913 14.631 14.282 14.662 14.567 14.496 14.564 14.529 14.101 14.397 14.572 14.477 14.824 14.498 14.522 14.458 14.347 14.491 14.519 14.37 14.425 14.332 14.318 14.525 14.175 14.681 14.612 14.833 14.74 14.539 14.659 14.799 14.234 14.352 14.715 14.479 15.155 14.499 14.707 14.702 14.577 14.614 14.607 14.29 13.995 14.82 14.667 14.296 14.398 14.132 14.183 14.48 14.383 14.516 14.387 14.57 14.291 14.487 14.045 14.67 14.669 14.673 14.901 14.594 14.466 14.308 14.377 14.591 14.33 14.573 14.657 14.308 14.436 14.428 14.712 14.741 14.652 14.298 14.679 14.088 14.073 14.442 14.221 14.584 14.264 14.656 14.623 14.595 14.7 14.664 14.869 14.416 13.805 14.645 14.131 14.435 14.574 14.268 14.367 14.472 14.477 14.552 14.537 14.711 14.453 14.49 14.571 14.574 14.911 14.583 14.76 14.729 14.389 14.589 14.686 14.279 14.323 14.314 14.208 14.636 14.61 14.518 14.702 14.311 14.311 14.43 14.293 14.502 14.652 14.65 14.546 14.531 14.666 14.363 14.289 14.353 14.721 14.704 14.66 14.741 14.658 14.558 14.546 14.104 14.317 14.535 14.57 14.244 14.241 14.486 14.929 14.517 14.382 14.944 14.717 14.249 14.401 14.514 14.688 14.553 14.734 14.457 14.752 14.548 13.923 14.131 14.486 14.69 14.56 14.576 14.351 14.468 14.427 14.4 14.075 14.446 14.345 14.284 14.123 14.696 14.667 14.328 14.589 14.578 14.399 14.586 14.458 14.495 14.564 14.511 14.174 14.526 14.452 14.696 14.519 14.699 14.888 14.268 14.365 14.262 14.725 14.712 14.565 14.392 14.349 14.565 14.58 14.615 14.238 14.65 14.593 14.033 14.389 14.277 14.119 14.679 14.594 14.381 14.47 14.569 14.604 14.749 14.758 14.526 14.538 14.346 14.355 14.47 14.396 14.518 14.742 14.415 14.825 14.823 14.551 14.304 14.41 14.238 14.431 14.762 14.411 14.605 14.581 14.367 14.114 14.427 14.155 14.429 14.35 14.332 14.601 14.575 14.255 14.239 14.308 14.638 14.05 14.516 14.313 14.356 14.433 14.451 14.72 14.514 14.488 14.469 14.377 13.864 14.347 14.628 14.518 14.368 14.728 14.718 14.394 14.444 14.504 14.201 14.427 14.451 14.65 14.419 14.361 14.666 14.535 14.089 14.475 14.947 14.667 14.728 14.124 14.853 14.526 14.759 14.421 14.455 14.565 14.462 14.677 14.419 14.282 14.071 14.364 14.716 14.507 14.595 14.552 14.646 14.569 14.448 14.516 14.352 15.159 14.369 14.207 14.115 14.49 14.632 14.452 14.818 14.757 14.506 14.661 14.598 14.436 14.472 14.623 15.1 14.459 14.698 14.522 14.654 14.608 14.549 14.77 14.465 14.068 14.378 14.413 14.328 14.533 14.528 14.585 14.801 14.548 14.406 14.572 14.863 14.492 14.851 14.61 14.411 14.837 14.713 14.042 14.231 14.324 14.192 14.5 14.725 14.44 14.402 14.677 14.279 14.497 14.441 14.451 14.599 14.671 14.624 14.687 14.422 14.555 14.373 14.272 14.748 14.735 14.787 14.659 14.722 14.264 14.628 14.55 14.281 14.42 14.637 14.846 14.77 14.632 13.813 14.226 14.225 14.422 14.622 14.453 14.571 14.665 14.325 14.447 14.586 14.652 14.507 14.239 14.564 14.729 14.227 14.318 14.345 14.531 14.181 14.285 14.621 14.364 14.65 14.99 14.828 14.692 14.378 14.565 14.731 14.668 14.637 15.083 14.813 14.275 14.41 14.278 14.361 13.974 14.626 14.954 74.02469911_MZ Glycine Un 1.0 None None None None Glycine is a simple, nonessential amino acid, although experimental animals show reduced growth on low-glycine diets. The average adult ingests 3 to 5 grams of glycine daily. Glycine is involved in the body's production of DNA, phospholipids and collagen, and in release of energy. Glycine levels are effectively measured in plasma in both normal patients and those with inborn errors of glycine metabolism. (http://www.dcnutrition.com/AminoAcids/) Nonketotic hyperglycinaemia (OMIM 606899) is an autosomal recessive condition caused by deficient enzyme activity of the glycine cleavage enzyme system (EC 2.1.1.10). The glycine cleavage enzyme system comprises four proteins: P-, T-, H- and L-proteins (EC 1.4.4.2, EC 2.1.2.10 and EC 1.8.1.4 for P-, T- and L-proteins). Mutations have been described in the GLDC (OMIM 238300), AMT (OMIM 238310), and GCSH (OMIM 238330) genes encoding the P-, T-, and H-proteins respectively. The glycine cleavage system catalyses the oxidative conversion of glycine into carbon dioxide and ammonia, with the remaining one-carbon unit transferred to folate as methylenetetrahydrofolate. It is the main catabolic pathway for glycine and it also contributes to one-carbon metabolism. Patients with a deficiency of this enzyme system have increased glycine in plasma, urine and cerebrospinal fluid (CSF) with an increased CSF: plasma glycine ratio. (PMID 16151895). C2H5NO2 None None None 13.387 13.631 13.334 13.964 13.401 13.613 13.371 13.074 13.715 13.378 13.599 13.409 13.711 13.595 13.607 13.617 13.318 13.21 13.279 13.488 13.169 12.94 13.186 13.318 13.466 13.46 13.085 14.157 13.374 13.087 13.845 13.831 13.63 13.423 13.27 13.042 13.589 14.318 13.169 13.3 13.215 13.014 13.704 13.983 13.412 13.572 13.199 13.439 13.735 13.397 13.618 13.567 13.57 13.764 13.388 13.087 13.467 13.533 13.641 13.714 13.647 13.407 13.849 13.59 13.695 13.325 13.425 13.388 13.637 13.53 13.377 13.437 13.755 13.467 13.721 13.338 13.228 13.502 13.366 13.235 13.532 13.307 13.075 13.259 13.117 12.946 13.155 13.311 13.05 13.268 14.012 13.551 13.52 13.676 13.712 13.566 13.637 13.812 13.529 13.505 13.553 13.768 13.43 13.214 13.53 13.764 14.033 13.38 13.474 13.518 13.666 14.1 13.335 13.255 13.671 13.083 13.386 13.076 13.076 13.415 13.116 13.117 13.193 13.439 13.423 14.091 13.946 13.015 13.344 13.166 13.152 13.359 12.783 13.402 13.179 13.097 13.631 13.448 13.731 13.726 13.482 13.71 13.621 14.088 13.581 13.457 13.672 13.708 13.531 13.535 13.561 13.159 13.797 13.993 13.275 13.45 13.586 13.333 13.633 13.76 13.473 13.763 13.546 13.646 13.899 13.654 13.065 13.38 13.385 13.165 13.225 13.622 13.492 13.301 13.741 13.499 13.346 13.301 13.175 13.301 13.267 13.336 13.401 13.158 13.602 13.432 13.626 13.507 13.377 13.538 13.448 13.345 13.704 13.559 13.413 13.437 13.468 13.624 13.5 13.556 13.374 13.413 13.156 13.369 13.314 13.262 13.77 13.255 13.272 13.498 13.489 13.5 13.232 13.317 13.559 13.414 13.32 13.359 13.459 13.5 14.159 14.151 13.465 13.626 13.532 13.661 13.832 13.797 13.311 13.097 13.189 13.32 13.533 13.4 13.292 13.182 13.427 13.375 13.505 13.445 13.223 13.307 13.308 13.386 13.487 13.8 13.234 13.271 13.281 13.244 13.166 13.631 13.506 13.736 13.831 13.345 13.159 13.102 13.106 13.064 13.465 13.217 13.78 13.065 13.173 13.215 13.335 13.747 14.104 13.608 13.454 13.732 13.516 13.794 13.544 13.148 13.916 13.513 13.544 13.514 13.685 13.316 13.334 13.265 13.487 13.625 13.46 13.595 13.455 13.449 13.628 13.801 13.384 13.49 13.595 13.626 13.44 13.879 13.826 13.706 13.282 13.309 13.269 13.571 13.809 13.337 13.711 13.463 13.767 13.664 13.854 13.739 13.3 13.393 13.207 13.568 13.476 13.242 13.264 13.382 13.169 13.339 13.097 13.617 13.341 13.366 13.288 13.921 13.526 12.71 13.618 13.58 13.469 13.815 13.664 13.492 13.479 13.233 13.169 13.475 13.148 13.118 13.071 13.664 13.478 13.24 13.412 13.641 13.473 13.617 13.517 13.333 13.169 13.31 13.264 13.36 13.569 13.359 12.987 13.354 13.394 13.316 13.343 13.651 13.59 13.31 13.428 13.322 13.23 13.287 13.021 13.466 13.56 13.498 13.809 13.484 13.507 13.499 13.818 13.894 13.371 13.117 13.338 13.386 13.317 13.743 13.595 13.592 13.711 13.407 13.448 13.196 13.479 13.224 13.167 13.31 13.433 12.897 13.589 13.454 13.386 13.811 13.156 13.058 12.891 13.396 13.428 13.502 13.274 14.177 13.34 13.559 13.154 13.555 13.438 13.629 13.277 13.449 13.294 13.725 13.52 13.481 13.373 13.163 13.48 13.127 13.35 13.303 13.461 13.536 13.626 13.386 13.307 13.327 13.508 13.392 13.362 13.243 13.383 13.365 13.616 13.136 13.913 13.573 13.577 13.418 13.329 13.563 12.988 13.573 13.641 13.397 13.258 13.238 13.332 13.291 13.635 13.526 13.672 13.139 13.514 13.237 13.321 13.589 13.684 13.925 13.649 13.325 13.551 13.355 13.238 13.208 13.225 13.466 13.395 13.646 13.469 13.498 13.349 13.705 13.343 13.582 13.449 13.641 13.434 13.347 13.34 13.429 13.598 13.673 13.61 13.41 13.606 13.467 13.491 13.703 13.283 13.562 13.498 13.442 13.637 13.421 13.527 13.283 13.628 13.375 13.56 13.731 13.529 13.431 13.9 13.991 13.579 13.506 13.588 13.592 13.329 13.504 13.596 13.531 13.719 13.482 13.642 13.72 13.626 13.328 13.433 13.721 13.319 13.378 13.516 13.343 13.869 13.556 13.712 13.577 13.717 13.52 13.565 13.334 13.91 13.86 13.289 13.91 13.439 13.867 13.788 13.714 13.533 13.764 13.426 13.203 13.266 13.745 13.367 13.844 13.566 13.395 13.23 13.176 13.697 13.491 13.433 13.277 13.092 13.608 12.89 13.503 13.297 13.833 13.843 13.519 13.888 13.616 13.602 13.424 13.741 13.545 13.3 13.413 14.022 14.301 13.804 13.655 13.542 13.786 13.909 13.692 14.072 13.903 13.555 13.684 13.739 13.916 13.91 13.535 13.858 13.674 13.929 13.825 13.598 13.726 13.783 13.749 13.9 13.157 13.442 13.696 75.00881472_MZ Glycolic acid Un 1.0 None None None None Glycolic acid (or hydroxyacetic acid) is the smallest alpha-hydroxy acid (AHA). In its pure form, glycolic acid is a colorless crystalline solid. Due to its excellent capability to penetrate skin, glycolic acid finds applications in skin care products, most often as a chemical peel. Glycolic acid is also used for tattoo removal. C2H4O3 None None None 12.446 12.015 11.821 12.669 11.924 12.219 12.474 12.194 11.999 12.594 12.624 12.554 12.378 12.07 11.904 12.059 12.502 12.02 12.088 11.976 11.88 12.459 12.517 12.215 12.034 12.35 12.558 11.879 12.194 12.133 12.043 11.83 12.289 12.16 12.449 12.245 12.483 11.924 12.545 12.425 12.602 12.074 12.151 12.079 12.189 12.165 12.177 12.356 12.159 12.168 11.924 11.783 11.69 12.184 12.47 12.136 12.007 12.486 11.862 12.139 11.972 11.641 12.376 12.558 12.426 13.244 12.306 12.568 11.971 12.138 12.576 12.069 11.776 12.105 12.033 12.183 12.233 12.521 11.934 12.071 12.181 12.263 12.455 12.368 12.254 12.362 12.189 12.238 12.212 11.849 12.562 12.201 12.536 12.402 11.251 12.219 13.051 12.044 12.093 12.506 11.926 12.177 11.967 12.326 12.388 11.846 11.759 12.153 12.141 12.682 12.033 11.727 12.58 12.151 12.156 12.211 11.879 11.885 12.247 11.692 13.044 12.841 11.958 11.94 12.195 11.705 11.82 12.22 12.046 12.406 12.214 12.243 12.216 12.373 12.209 12.091 12.07 11.847 11.74 12.064 12.263 12.035 12.068 12.13 12.444 11.957 12.197 12.348 12.699 11.52 11.948 11.835 11.881 11.754 11.897 12.126 12.135 12.088 12.547 12.351 12.449 11.937 12.129 12.302 12.183 12.164 12.465 12.133 11.871 12.253 12.398 12.184 12.149 12.166 11.899 11.987 12.498 12.272 12.399 12.347 12.219 12.556 11.996 11.848 12.376 11.594 12.021 12.856 12.631 12.361 12.174 12.393 12.086 11.796 12.436 12.341 12.057 11.947 11.914 12.208 12.682 12.13 12.407 12.48 12.902 12.895 12.06 11.956 12.601 12.143 12.418 12.231 12.148 12.914 12.737 12.574 12.449 12.741 12.166 12.15 11.801 11.802 12.288 11.71 12.397 11.948 12.053 12.006 12.169 12.241 11.968 11.763 12.295 11.831 12.558 11.78 12.303 12.509 12.355 12.04 12.465 12.114 12.093 12.325 12.117 11.954 12.412 12.061 12.212 12.175 11.967 12.593 12.76 11.688 11.663 12.434 11.529 12.025 12.303 11.915 11.999 12.211 11.766 12.191 12.134 12.23 12.082 12.195 11.997 11.965 12.384 12.204 12.281 12.464 11.565 12.268 11.953 11.958 11.986 12.67 13.007 12.387 12.205 12.169 12.408 12.784 12.581 11.897 12.302 11.592 11.631 11.925 11.952 12.388 12.29 11.969 12.675 12.116 11.585 12.838 12.298 11.961 11.913 12.342 12.012 12.007 12.221 12.019 11.973 12.324 11.854 11.746 12.967 12.424 12.403 12.392 12.386 12.406 12.452 11.651 12.055 12.349 12.376 12.112 11.977 12.033 12.347 12.271 11.966 12.219 11.936 12.282 12.517 11.851 12.007 11.792 12.134 12.135 12.105 11.991 11.711 12.017 11.899 12.257 12.218 12.806 12.357 11.988 12.696 12.083 12.094 12.273 11.88 12.328 12.485 12.622 12.272 12.308 11.726 12.056 12.17 12.184 12.094 11.83 12.329 12.351 12.273 11.813 13.156 12.725 12.333 12.035 12.785 13.026 11.809 12.167 12.339 12.341 12.124 12.175 11.89 12.826 11.991 12.042 11.803 12.089 12.621 12.29 12.068 11.978 11.866 11.619 12.055 12.482 11.911 12.414 12.289 11.832 12.235 12.762 12.376 12.797 11.602 12.221 12.016 11.977 11.82 12.766 12.178 12.077 11.601 12.176 11.528 12.125 12.144 12.418 12.228 12.372 11.835 11.912 12.17 12.638 12.169 12.065 12.443 12.373 12.37 12.324 12.339 11.855 12.496 12.208 12.882 12.319 12.705 12.232 11.908 11.933 12.356 12.608 11.84 12.323 11.781 12.187 11.91 12.388 12.108 12.27 12.573 12.332 12.483 11.867 12.553 12.163 11.989 11.618 12.006 12.034 12.761 12.132 11.809 12.322 11.91 12.249 12.142 12.013 12.145 12.406 12.062 12.06 13.13 12.739 12.38 12.223 12.89 12.94 12.361 12.039 12.202 12.127 12.299 12.071 12.189 11.51 12.181 13.446 12.256 11.983 12.308 12.429 11.953 12.161 11.984 12.415 12.119 12.794 11.988 12.235 12.306 12.614 12.173 12.143 12.006 12.509 12.081 11.886 11.933 11.784 12.127 12.331 11.462 11.745 12.832 12.022 12.329 12.303 11.958 11.748 11.63 11.876 12.209 11.761 12.144 12.444 11.846 12.147 12.409 12.914 12.014 12.272 12.436 12.286 11.814 12.275 11.982 12.029 11.754 12.301 12.394 12.368 11.578 11.963 12.132 12.065 12.08 12.034 12.191 12.206 11.997 12.307 12.611 12.131 12.632 12.122 13.216 12.281 11.64 12.628 12.63 12.304 12.228 12.414 12.196 12.255 12.819 12.505 11.756 13.08 12.525 12.108 12.204 12.015 12.115 12.044 12.145 11.989 11.39 12.256 11.788 11.981 12.126 12.088 11.676 11.664 12.511 12.122 12.105 12.01 12.061 12.076 11.76 11.785 12.491 12.324 12.004 11.839 12.306 12.195 12.376 12.422 12.25 12.249 12.468 12.457 12.586 11.587 12.373 12.629 87.00865528_MZ Pyruvic acid Un 1.0 None None None None Pyruvic acid is an intermediate compound in the metabolism of carbohydrates, proteins, and fats. In thiamine deficiency, its oxidation is retarded and it accumulates in the tissues, especially in nervous structures. (From Stedman, 26th ed.) Biological Source: Intermediate in primary metabolism including fermentation processes. Present in muscle in redox equilibrium with Lactic acid. A common constituent, as a chiral cyclic acetal linked to saccharide residues, of bacterial polysaccharides. Isolated from cane sugar fermentation broth and peppermint. Constituent of Bauhinia purpurea, Cicer arietinum (chickpea), Delonix regia, Pisum sativum (pea) and Trigonella caerulea (sweet trefoil) Use/Importance: Reagent for regeneration of carbonyl compdounds from semicarbazones, phenylhydrazones and oximes. Flavoring ingredient (Dictionary of Organic Compounds). C3H4O3, Malonic semialdehyde None None None 12.0 12.742 12.588 12.933 13.091 13.253 13.278 12.934 13.628 12.026 12.635 12.536 12.855 13.508 12.874 13.378 12.614 12.468 12.723 12.895 13.533 13.153 12.969 12.777 12.407 12.819 12.903 13.628 12.301 12.022 12.653 12.932 12.937 13.073 12.773 12.723 12.961 13.206 13.258 13.072 12.621 13.042 13.695 13.587 12.708 12.689 12.376 13.13 12.928 12.975 12.731 12.063 13.048 13.072 13.061 12.233 13.683 13.306 13.773 13.714 13.362 13.597 13.095 12.748 12.821 12.235 12.762 12.945 13.119 13.47 12.325 12.274 12.722 12.64 12.421 12.479 12.271 12.202 13.294 12.27 13.668 12.465 12.606 12.824 12.397 12.363 12.865 12.33 12.626 12.876 12.784 12.857 12.697 12.89 13.175 12.349 12.001 12.807 13.374 12.594 13.205 13.564 13.408 13.138 13.128 13.119 13.22 12.49 13.055 12.889 13.379 12.8 12.649 13.196 13.467 12.622 12.602 12.184 13.581 13.312 12.552 12.732 13.533 12.898 12.896 12.592 12.189 12.461 12.186 12.163 12.159 12.622 12.089 13.035 13.471 12.434 13.488 12.299 12.221 12.36 13.052 13.183 11.841 13.18 11.991 12.16 12.746 12.136 12.555 13.048 12.946 12.472 13.388 13.239 12.38 12.353 13.071 12.852 12.671 12.518 12.614 13.002 13.67 12.644 12.541 12.594 13.166 12.543 12.454 12.568 12.82 13.277 13.077 13.302 12.889 13.175 12.499 12.255 12.93 13.117 12.464 12.299 12.877 13.13 12.624 12.061 13.123 12.971 12.894 13.254 12.854 13.044 12.29 12.649 12.57 12.752 11.827 12.625 12.404 12.527 13.198 13.111 13.437 13.142 12.68 12.774 13.27 13.645 13.177 12.722 13.152 13.377 12.75 12.239 12.07 12.477 12.41 12.604 13.464 13.487 12.607 12.431 12.674 12.567 12.96 13.193 12.346 12.283 12.387 12.599 12.752 12.544 12.736 12.483 12.904 12.637 12.593 12.786 13.096 13.593 12.545 13.284 12.519 12.289 13.016 13.102 13.063 12.823 12.379 13.199 12.612 12.452 12.444 13.569 13.272 12.768 12.094 11.947 12.32 12.363 12.806 12.375 13.002 12.606 12.856 13.5 13.712 12.753 13.483 13.079 12.705 13.105 13.171 12.311 12.949 12.204 13.555 13.242 13.35 12.789 12.454 12.498 12.235 12.412 12.685 12.798 12.894 12.562 12.551 12.83 13.078 13.021 12.505 12.822 13.122 13.29 12.717 13.49 13.257 12.53 12.216 12.18 12.63 12.801 13.222 12.612 12.666 12.665 12.496 12.705 12.674 12.939 12.04 13.318 12.982 13.483 13.502 13.264 12.804 13.429 13.219 13.18 12.388 12.581 12.445 12.84 12.614 13.281 13.188 12.7 13.432 13.19 12.098 12.407 12.164 12.19 13.689 13.633 12.571 12.943 12.849 12.731 12.732 12.993 12.877 12.471 13.063 12.673 12.873 13.065 12.642 13.017 12.677 13.42 12.394 12.894 13.419 13.066 11.486 12.309 12.736 12.761 12.587 12.49 12.992 13.573 12.8 13.841 12.203 12.74 12.705 13.112 12.541 12.689 13.124 12.32 12.886 12.558 12.707 13.068 12.904 12.621 13.154 12.656 12.691 12.243 12.876 12.892 13.05 12.792 12.861 12.335 13.307 12.86 12.804 12.799 13.009 12.842 13.383 13.233 12.963 12.778 12.335 12.541 12.725 13.349 12.396 13.397 13.552 12.825 13.025 13.104 12.444 13.102 13.021 13.924 13.629 12.956 12.385 13.718 13.699 12.331 12.463 12.856 12.753 12.975 12.565 12.935 12.64 12.774 13.045 12.659 12.953 13.067 13.098 13.534 12.07 12.134 12.78 12.712 12.356 11.977 12.91 12.769 12.557 12.888 13.144 12.836 12.549 12.319 12.986 12.729 12.418 13.43 12.188 12.249 12.932 12.54 12.277 12.763 13.331 12.311 12.374 12.423 13.201 12.705 13.231 12.59 13.993 12.588 12.598 13.041 12.886 13.562 12.453 12.746 12.426 12.964 12.238 13.043 13.203 13.442 12.97 13.509 13.387 12.339 13.072 12.394 12.83 13.103 12.53 12.206 12.613 12.51 12.457 11.853 13.468 12.995 13.283 13.524 12.857 12.866 12.221 12.569 13.642 13.598 13.464 12.27 12.702 12.749 12.869 12.779 13.362 13.249 13.185 13.166 12.663 12.708 12.655 12.773 12.946 12.811 13.044 13.711 13.06 13.118 12.91 12.784 12.837 13.142 13.075 11.882 12.668 12.399 12.488 12.685 13.069 13.07 13.332 13.009 13.15 13.572 12.742 13.154 12.882 12.809 12.723 12.917 12.865 13.081 12.894 12.54 12.738 13.161 12.951 13.341 12.909 12.068 12.336 12.551 12.728 13.887 12.458 13.563 13.388 13.302 12.58 12.28 12.156 13.115 12.769 12.338 12.822 13.504 13.158 11.916 12.972 12.806 12.618 12.35 12.551 13.565 13.389 12.542 12.127 13.468 13.475 12.722 13.098 12.983 12.629 13.051 13.299 13.225 12.937 12.918 13.422 13.05 13.226 12.918 13.482 13.037 13.055 12.508 12.797 12.451 12.749 13.052 87.04518183_MZ Butyric acid Un 1.0 None None None None Butyric acid, a four-carbon fatty acid, is formed in the human colon by bacterial fermentation of carbohydrates (including dietary fiber), and putatively suppresses colorectal cancer (CRC). Butyrate has diverse and apparently paradoxical effects on cellular proliferation, apoptosis and differentiation that may be either pro-neoplastic or anti-neoplastic, depending upon factors such as the level of exposure, availability of other metabolic substrate and the intracellular milieu. In humans, the relationship between luminal butyrate exposure and CRC has been examined only indirectly in case-control studies, by measuring fecal butyrate concentrations, although this may not accurately reflect effective butyrate exposure during carcinogenesis. Perhaps not surprisingly, results of these investigations have been mutually contradictory. The direct effect of butyrate on tumorigenesis has been assessed in a no. of in vivo animal models, which have also yielded conflicting results. In part, this may be explained by methodology: differences in the amount and route of butyrate administration, which are likely to significantly influence delivery of butyrate to the distal colon. (PMID: 16460475) Butyric acid is a carboxylic acid found in rancid butter, parmesan cheese, and vomit, and has an unpleasant odor and acrid taste, with a sweetish aftertaste (similar to ether). Butyric acid is a fatty acid occurring in the form of esters in animal fats and plant oils. Interestingly, low-molecular-weight esters of butyric acid, such as methyl butyrate, have mostly pleasant aromas or tastes. As a consequence, they find use as food and perfume additives. Butyrate is produced as end-product of a fermentation process solely performed by obligate anaerobic bacteria. C4H8O2, Isobutyric acid None None None 10.993 11.002 11.055 11.456 11.695 10.64 10.818 11.011 10.843 11.136 11.106 11.268 11.054 11.156 11.024 11.103 11.434 11.136 11.295 11.28 11.571 11.192 11.141 11.299 11.402 11.408 11.207 11.572 11.432 11.046 11.346 11.796 11.311 11.307 11.072 11.108 11.332 11.45 11.468 11.24 11.077 11.111 11.27 11.393 11.192 11.224 11.226 11.058 11.253 11.096 11.096 11.095 11.247 11.504 11.178 11.225 11.264 11.184 11.525 11.5 11.088 11.544 11.568 10.903 11.532 11.049 10.93 11.325 10.831 11.172 11.083 11.13 11.04 11.306 11.453 10.982 11.009 10.9 11.183 11.421 11.206 11.167 10.832 10.764 10.861 11.16 10.996 10.924 11.205 11.032 11.216 10.978 11.046 10.992 11.361 11.101 11.038 10.708 11.07 11.224 11.288 11.298 11.59 11.129 11.176 10.982 10.778 11.046 11.202 10.941 11.298 11.419 10.957 10.993 11.169 11.23 10.773 11.422 11.189 11.3 10.876 11.273 11.152 11.005 11.305 13.538 13.136 13.405 14.0 13.759 13.736 13.299 13.384 14.108 14.252 13.563 11.275 11.214 11.382 11.055 11.161 11.499 11.349 11.225 11.045 11.084 11.421 11.185 10.592 11.183 11.377 11.498 11.128 11.064 11.062 10.876 10.975 11.175 11.026 11.203 11.495 11.323 11.522 11.217 11.294 10.942 11.592 10.805 10.989 11.208 10.7 11.268 11.224 10.874 11.259 11.298 11.116 10.609 11.159 11.08 11.339 10.937 10.876 11.143 11.312 11.406 11.247 11.049 11.175 11.317 10.977 11.245 11.374 11.326 11.055 11.204 11.359 11.279 10.938 11.079 10.963 11.099 10.956 10.991 11.124 11.171 11.074 11.302 10.93 11.101 11.218 11.28 11.002 11.48 11.302 10.989 11.02 11.503 11.219 11.088 11.098 11.124 11.32 11.356 11.207 10.772 10.939 10.975 11.181 11.035 11.561 11.172 11.343 11.076 10.857 11.364 11.169 11.138 10.993 11.328 11.131 11.005 11.287 11.082 11.428 11.12 11.473 11.754 10.981 11.029 10.735 11.207 11.192 11.635 11.163 12.015 11.07 10.709 11.741 11.064 11.192 10.934 11.056 11.217 11.204 11.439 11.282 11.299 12.165 11.232 11.175 11.033 11.253 11.774 11.187 11.063 11.222 11.348 10.978 11.057 11.294 11.177 11.068 11.023 11.242 11.753 11.029 11.573 11.337 11.158 10.999 11.532 10.591 11.109 11.132 11.03 11.012 11.196 11.258 11.093 11.246 11.162 11.261 10.917 11.157 11.248 11.308 11.156 11.507 11.163 11.197 11.043 11.004 11.328 11.46 11.356 11.457 11.132 11.11 11.182 11.241 11.179 11.116 11.101 10.896 11.136 11.108 11.317 11.141 11.361 11.444 11.187 10.795 11.224 11.455 11.152 11.273 11.052 13.765 14.157 13.776 14.49 14.346 14.212 14.31 13.872 14.549 13.559 13.624 11.04 11.226 10.624 11.151 10.705 10.99 10.772 11.133 10.918 11.38 11.354 11.127 10.706 10.974 11.101 11.251 10.885 11.007 11.235 11.006 11.426 11.468 11.263 11.112 11.35 11.125 11.143 11.371 11.2 11.291 11.191 11.059 11.139 11.082 11.082 11.471 11.065 10.809 11.192 10.687 10.873 10.969 11.036 10.978 11.18 10.904 10.849 11.531 11.266 11.081 11.262 11.108 11.273 11.216 11.185 11.502 11.149 11.157 11.283 11.006 11.494 11.196 11.193 11.31 11.11 11.319 10.656 11.085 11.16 11.366 11.094 11.324 11.185 11.02 10.991 11.237 11.148 11.029 11.139 11.144 10.82 11.074 10.689 11.354 10.406 11.169 10.885 10.997 10.991 11.16 11.096 11.161 10.968 11.27 10.806 11.035 11.039 11.226 11.215 10.785 11.448 11.533 10.907 11.243 11.017 11.419 11.634 11.254 11.286 11.327 11.02 11.251 10.893 10.898 10.948 11.536 11.439 11.479 10.869 11.78 11.418 11.239 11.495 11.022 11.542 11.043 11.409 11.346 11.01 10.893 10.861 11.942 11.069 11.503 11.195 11.333 10.689 11.858 11.266 10.808 11.56 10.687 11.081 10.949 10.894 11.424 11.838 11.291 11.277 11.223 11.027 11.479 10.989 11.325 11.36 11.723 11.135 11.585 11.204 11.265 10.948 11.565 11.82 13.324 10.704 11.289 10.984 11.031 11.029 11.083 11.383 11.212 11.144 10.911 11.408 11.299 11.02 11.189 11.321 11.153 11.265 11.174 12.499 11.14 11.117 11.052 10.96 11.241 11.071 11.123 11.095 11.249 11.302 10.99 10.98 11.346 11.576 11.083 11.177 10.855 11.24 11.054 11.02 11.204 11.223 10.914 11.285 11.618 11.757 11.088 11.275 10.796 10.96 10.958 11.127 11.423 11.194 10.86 11.154 10.935 11.14 10.686 11.287 11.568 11.017 11.151 14.004 14.124 11.336 10.856 11.197 11.038 11.619 11.067 11.505 11.132 11.472 11.056 10.961 11.239 11.054 11.394 11.225 11.424 11.308 10.711 11.552 11.426 11.06 11.237 11.404 11.276 10.816 11.226 10.931 10.893 10.942 11.245 11.42 88.04051410_MZ L-Alanine Un 1.0 None None None None Alanine is a nonessential amino acid made in the body from the conversion of the carbohydrate pyruvate or the breakdown of DNA and the dipeptides carnosine and anserine. It is highly concentrated in muscle and is one of the most important amino acids released by muscle, functioning as a major energy source. Plasma alanine is often decreased when the BCAA (Branched Chain Amino Acids) are deficient. This finding may relate to muscle metabolism. Alanine is highly concentrated in meat products and other high-protein foods like wheat germ and cottage cheese. Alanine is an important participant as well as regulator in glucose metabolism. Alanine levels parallel blood sugar levels in both diabetes and hypoglycemia, and alanine reduces both severe hypoglycemia and the ketosis of diabetes. It is an important amino acid for lymphocyte reproduction and immunity. Alanine therapy has helped dissolve kidney stones in experimental animals. Normal alanine metabolism, like that of other amino acids, is highly dependent upon enzymes that contain vitamin B6. Alanine, like GABA, taurine and glycine, is an inhibitory neurotransmitter in the brain. http://www.dcnutrition.com/AminoAcids/). C3H7NO2, Beta-Alanine, Sarcosine None None None 13.713 14.086 14.123 14.151 13.84 13.879 13.645 13.733 13.993 14.26 14.095 13.935 14.411 14.362 13.825 14.043 13.959 14.094 14.028 14.115 13.802 14.066 13.654 14.1 14.453 14.575 14.344 14.259 14.108 13.901 14.31 14.472 14.162 13.999 14.076 14.132 14.248 14.931 13.609 14.014 13.815 13.845 14.322 14.025 14.164 14.341 14.281 13.798 14.246 13.941 14.383 13.74 14.048 14.332 14.025 14.237 13.802 14.324 14.302 14.254 14.253 14.163 14.311 14.167 14.244 13.958 13.648 13.937 13.636 14.137 14.277 14.117 13.925 14.207 14.33 13.863 13.851 14.18 13.947 14.293 13.89 13.601 13.222 14.187 13.818 13.745 13.959 13.844 13.636 13.74 14.161 13.905 13.702 14.44 13.953 14.198 14.248 14.298 14.195 14.087 13.7 13.991 13.792 13.85 14.179 14.161 14.412 14.053 14.095 14.198 14.447 14.351 13.875 13.709 13.513 13.32 14.051 13.917 14.025 14.347 13.802 13.873 13.851 14.92 14.651 13.977 13.995 14.1 14.493 13.813 13.621 14.117 13.692 13.732 13.369 13.678 13.92 13.644 13.877 14.012 14.158 14.231 13.538 14.447 13.88 13.74 13.576 13.761 14.222 13.795 13.78 13.808 13.925 14.278 13.781 14.086 13.982 14.224 13.61 14.022 14.002 14.137 14.277 13.593 14.287 14.101 14.0 13.564 13.916 14.012 14.41 14.41 14.311 13.946 14.378 14.083 14.165 14.141 13.929 13.833 14.014 13.975 13.928 13.901 14.254 14.056 13.973 14.265 13.85 13.801 14.299 14.153 13.671 14.252 13.925 14.115 13.94 14.05 14.057 14.15 14.034 13.764 14.049 14.233 13.908 13.913 14.221 13.818 14.345 14.017 13.826 14.176 13.88 14.346 14.145 14.17 13.976 13.815 14.174 14.184 14.084 14.098 13.722 14.165 13.856 13.958 14.0 13.918 14.001 13.776 13.993 13.765 13.956 13.794 13.985 13.569 13.963 14.149 14.297 14.293 13.985 14.109 13.796 13.818 14.043 13.869 13.788 13.89 14.007 13.803 13.82 13.839 14.591 14.716 14.007 14.163 14.031 13.796 13.815 13.786 14.343 13.748 14.058 14.544 14.054 14.32 13.805 14.03 13.804 14.097 14.395 14.05 13.651 14.294 14.086 13.988 14.284 14.263 14.556 13.783 14.166 14.257 13.712 13.981 14.174 14.425 14.206 14.254 14.06 14.084 14.048 14.233 13.666 13.961 14.022 13.916 14.198 14.148 14.057 14.092 13.602 13.408 13.406 14.173 14.363 14.054 14.233 14.11 14.249 14.131 14.02 14.286 13.872 14.213 13.958 14.134 14.1 13.524 13.652 14.059 13.706 13.876 13.681 13.78 13.456 13.818 13.871 13.963 14.151 13.828 14.496 14.173 13.835 14.305 14.583 14.078 14.065 13.713 13.575 13.782 13.738 13.299 13.59 14.015 13.992 13.481 13.831 14.012 13.891 14.131 14.297 14.158 14.172 14.119 13.589 14.238 14.397 13.709 13.242 13.825 14.312 14.041 14.119 13.988 13.737 14.163 13.987 13.798 13.779 13.649 13.86 13.921 14.042 14.004 13.765 14.029 13.887 14.073 14.337 14.321 13.946 13.863 14.109 14.218 14.095 13.964 14.376 13.949 13.817 13.782 13.625 13.822 14.005 13.668 13.729 14.006 13.807 13.377 14.323 14.32 14.294 14.22 13.612 13.654 13.557 13.905 13.999 14.376 13.994 14.649 13.499 14.25 13.642 13.839 13.92 14.166 14.294 13.858 13.82 14.425 13.772 13.775 14.206 13.561 14.238 13.76 13.869 13.727 14.266 13.891 14.116 13.913 13.791 13.777 13.892 14.111 14.156 13.685 13.862 14.5 13.989 13.597 14.188 14.343 13.975 14.211 14.183 14.055 13.14 14.417 14.387 13.862 13.884 13.958 13.905 13.632 13.857 13.841 14.249 13.664 14.211 13.998 13.841 13.982 14.339 14.155 14.196 13.844 14.081 14.31 13.809 13.84 14.02 14.069 13.705 14.204 14.339 13.757 13.798 14.029 14.119 13.977 14.332 14.105 14.164 14.28 14.119 14.458 14.354 14.291 13.737 13.83 14.102 14.279 14.312 14.161 13.941 14.581 14.314 14.269 13.717 13.522 14.232 13.902 14.169 14.105 14.092 14.113 14.621 13.925 14.056 14.377 13.913 13.476 13.8 13.981 13.903 13.696 14.065 14.038 13.867 13.931 13.961 13.819 14.413 13.953 14.144 14.153 14.032 14.248 14.222 13.988 13.938 14.2 14.113 14.075 13.779 13.615 14.117 13.849 14.254 13.9 14.177 13.822 13.813 14.296 14.095 14.371 13.936 14.098 13.612 13.571 13.705 14.239 14.273 14.227 14.329 13.686 14.023 13.974 14.019 14.085 14.051 13.852 13.933 14.166 13.358 14.085 13.764 14.454 14.391 13.915 14.115 13.834 13.621 13.741 14.305 14.321 14.022 13.798 14.173 14.395 14.043 13.956 13.922 13.952 13.474 13.9 14.474 14.229 14.447 14.142 14.0 14.492 14.477 13.841 13.863 14.021 14.179 14.574 14.441 13.905 14.27 13.432 13.916 13.491 14.114 14.637 89.02459351_MZ L-Lactic acid Un 1.0 None None None None Lactic acid plays a role in several biochemical processes and is produced in the muscles during intense activity. Lactate measurement in the critically ill has been traditionally used to stratify patients with poor outcome. However, plasma lactate levels are the result of a finely tuned interplay of factors that affect the balance between its production and its clearance. When the oxygen supply does not match its consumption, organisms such as man who are forced to produce ATP for their integrity adapt in many different ways up to the point when energy failure occurs. Lactate, being part of the adaptive response, may then be used to assess the severity of the supply/demand imbalance. In such a scenario, the time to intervention becomes relevant: early and effective treatment may allow the cell to revert to a normal state, as long as the oxygen machinery (i.e. mitochondria) is intact. Conversely, once the mitochondria are deranged, energy failure occurs even in the presence of normoxia. The lactate increase in critically ill patients may therefore be viewed as an early marker of a potentially reversible state. (PMID 16356243) A number of studies have demonstrated that malignant transformation is associated with an increase in glycolytic flux and in anaerobic and aerobic cellular lactate excretion. Using quantitative bioluminescence imaging in various primary carcinomas in patients (uterine cervix, head and neck, colorectal region) at first diagnosis of the disease, lactate concentrations in tumors in vivo could be relatively low or extremely high (up to 40 micromol/g) in different individual tumors or within the same lesion. In all tumor entities investigated, high molar concentrations of lactate were correlated with a high incidence of distant metastasis already in an early stage of the disease. Low lactate tumors (< median of approximately 8 micromol/g) were associated with both a longer overall and disease free survival compared to high lactate lesions (lactate > approximately 8 micromol/g). Lactate dehydrogenase was found to be upregulated in most of these tumors compared to surrounding normal tissue. (PMID 15279558). C3H6O3, Hydroxypropionic acid, Glyceraldehyde, Dihydroxyacetone None None None 14.813 15.811 16.479 16.069 16.125 14.643 15.805 16.089 15.796 15.741 15.82 16.037 16.342 16.526 15.757 16.338 16.387 16.228 16.508 16.377 16.12 15.931 15.168 15.762 15.763 16.553 16.26 15.769 15.918 15.968 16.361 16.461 15.824 16.322 16.284 16.215 16.389 16.518 16.215 16.381 15.801 16.194 16.276 16.448 16.283 16.096 16.481 16.453 16.543 16.424 16.293 15.807 16.009 16.812 15.793 16.788 16.382 16.284 16.006 16.373 15.81 16.161 16.061 16.571 16.42 16.349 16.353 15.694 15.719 16.381 16.211 16.107 15.869 16.111 15.584 15.972 15.709 16.135 16.036 15.916 16.101 15.74 15.938 16.623 16.008 15.703 16.188 15.613 15.898 15.84 16.339 16.041 16.179 16.357 15.416 15.907 15.954 15.95 16.185 15.62 15.626 15.752 15.973 16.914 15.824 15.78 15.639 16.568 16.024 16.289 16.368 15.61 16.059 15.809 16.0 15.866 16.291 14.756 15.998 16.205 15.955 15.876 16.006 16.553 15.83 15.709 15.612 16.278 16.275 15.756 14.864 15.996 15.807 15.851 15.972 15.813 16.063 15.621 15.514 15.528 16.354 16.087 15.145 16.304 15.821 15.361 15.596 15.593 16.089 16.154 16.21 15.268 15.99 15.852 15.084 15.997 16.396 15.949 15.455 15.696 16.347 15.947 16.128 16.039 15.222 14.791 16.92 15.712 15.634 16.095 15.974 16.607 16.732 15.69 16.129 16.176 16.93 16.132 15.955 15.738 16.336 16.463 16.116 16.28 15.746 15.453 16.424 16.269 15.948 15.926 16.386 16.617 15.372 15.56 16.241 16.556 15.231 15.454 15.906 16.117 15.943 15.89 16.438 16.474 15.956 16.007 15.948 16.318 16.277 16.51 16.144 16.095 16.048 16.303 15.7 16.539 16.192 15.831 16.141 16.421 15.753 15.495 16.631 15.757 16.236 16.182 15.311 15.272 15.649 15.356 16.559 15.999 16.31 15.577 16.682 15.242 15.939 16.36 16.274 15.875 16.222 16.592 15.607 15.542 16.461 16.423 15.569 15.536 15.767 15.84 15.732 15.406 15.344 16.536 15.735 16.282 15.366 15.024 15.401 15.418 16.405 15.837 16.452 16.093 15.871 16.228 15.689 16.027 16.378 15.77 16.273 16.176 16.622 16.469 16.296 15.991 15.944 16.346 16.508 15.79 15.618 15.918 16.129 16.022 16.201 16.193 15.919 16.081 16.114 16.08 16.292 15.795 15.758 16.858 16.696 15.985 15.851 15.707 15.546 15.826 16.257 15.568 15.489 16.616 16.187 15.933 16.24 16.285 16.203 16.609 16.178 16.302 16.097 15.988 15.877 16.186 16.282 16.122 15.58 16.156 16.114 16.287 15.86 15.433 15.313 15.998 16.711 16.066 15.828 16.391 16.675 16.876 15.237 15.255 15.454 15.623 15.562 15.122 15.857 16.027 15.692 15.541 15.779 16.05 16.467 15.415 15.895 15.339 15.559 16.699 16.479 16.919 16.65 15.501 15.764 16.362 16.239 15.614 14.751 16.057 16.543 15.804 16.015 15.304 15.888 15.958 16.361 15.463 15.401 15.978 15.933 15.645 15.767 15.898 15.622 15.723 15.51 16.344 16.255 16.908 16.659 15.937 16.261 16.613 15.825 15.659 16.912 16.001 15.695 15.863 15.771 15.551 15.636 15.463 15.637 15.658 15.635 15.702 16.731 16.169 16.406 15.826 15.268 15.785 15.462 15.955 16.401 16.24 15.911 16.343 15.235 16.526 15.178 15.983 15.674 15.957 16.429 15.763 15.314 16.347 16.324 14.762 15.947 15.351 16.205 16.082 15.572 16.058 16.343 15.986 16.025 15.878 15.609 15.958 15.843 16.225 15.315 15.755 15.903 16.313 15.829 16.011 15.758 15.773 15.631 16.103 16.034 15.684 15.908 16.462 16.364 15.913 15.82 15.701 15.685 14.858 16.063 15.799 15.953 15.67 16.028 15.969 15.659 15.803 16.86 16.624 16.33 15.882 16.512 15.841 15.914 15.678 16.151 16.325 15.244 15.466 16.54 16.039 16.063 15.844 16.186 15.896 16.295 16.295 16.396 16.146 16.197 16.503 16.271 16.264 15.601 15.69 16.042 15.875 16.243 15.482 15.776 16.14 15.894 16.2 15.607 15.809 16.117 16.312 16.16 16.291 16.165 16.192 16.775 16.519 15.689 16.056 15.38 15.638 15.965 16.612 15.877 15.784 15.623 16.091 16.112 16.276 16.32 15.855 16.819 16.604 16.447 16.243 16.31 15.965 16.552 15.4 16.173 16.226 16.5 16.174 16.096 15.716 16.08 16.101 16.153 16.08 16.114 15.715 16.516 16.347 16.125 16.497 16.099 16.893 16.196 15.896 15.763 16.332 16.043 16.453 15.576 15.499 16.631 15.9 15.863 16.005 16.569 16.118 15.499 15.907 15.702 16.702 16.065 16.022 16.104 15.857 16.315 16.221 15.78 15.702 16.026 16.292 16.114 15.713 16.442 16.635 16.403 15.762 15.823 16.242 16.083 16.502 17.036 16.35 16.547 16.475 16.542 17.076 16.337 15.03 15.959 16.263 16.321 16.603 16.38 16.657 16.877 15.46 15.928 15.176 16.504 16.369 92.97471690_MZ Un 1.0 None None None None C2H3ClO2 None None None 7.388 7.857 7.219 7.962 7.821 7.159 7.371 8.423 7.69 7.164 7.97 7.147 8.211 7.956 8.289 7.755 7.39 7.776 7.207 7.486 7.415 7.098 7.77 7.653 7.598 7.523 7.015 7.405 7.942 7.778 7.372 7.436 6.948 7.747 7.42 7.026 7.755 7.313 7.534 8.304 7.305 8.547 8.032 8.101 6.778 7.414 7.544 7.757 7.289 7.649 7.118 7.709 7.116 7.436 7.633 8.052 8.119 8.213 7.83 7.952 8.262 8.822 7.186 7.47 7.343 6.843 7.533 7.715 7.862 7.758 7.459 7.403 7.531 7.144 6.733 7.568 7.492 7.173 8.12 7.145 7.641 7.685 7.237 7.585 7.288 7.98 7.999 7.511 7.975 7.415 7.706 7.397 7.834 7.917 7.831 7.539 7.734 7.665 7.871 7.47 7.755 7.831 8.048 7.369 7.618 7.941 7.476 7.409 7.688 7.478 7.11 7.101 6.759 7.448 7.787 8.09 6.673 7.47 7.722 7.937 6.928 7.194 7.828 7.309 7.544 7.537 8.074 7.317 6.95 7.22 6.919 7.124 7.109 7.295 7.407 7.909 8.126 7.335 7.51 7.603 7.215 7.875 7.836 7.694 8.131 7.772 8.212 7.48 7.549 7.149 7.589 7.668 8.408 7.34 7.53 7.56 7.938 7.646 7.475 7.217 7.478 7.75 7.185 7.971 7.334 7.203 7.051 7.358 6.96 7.091 7.293 7.389 7.164 7.756 7.617 7.762 7.457 7.937 8.323 7.597 7.397 6.792 7.531 7.304 7.064 7.249 7.102 7.467 8.178 8.069 6.867 7.783 7.74 7.825 7.698 7.507 7.574 7.658 7.291 7.297 8.018 7.933 7.583 7.673 7.789 8.11 7.87 7.234 7.906 7.238 7.345 7.659 8.295 7.188 7.665 7.538 6.614 7.602 7.942 7.116 7.828 7.648 7.737 7.409 7.923 8.215 8.11 7.852 7.543 7.031 7.304 7.586 6.871 7.615 7.565 7.708 6.902 7.772 7.766 8.275 7.072 7.101 7.556 6.891 7.69 7.452 7.84 7.965 8.037 7.267 7.947 7.927 7.362 7.134 7.833 7.513 7.11 7.766 7.731 7.885 7.686 7.724 8.206 7.143 7.598 7.738 7.684 7.718 7.901 7.653 7.613 7.39 7.656 6.821 7.228 7.593 7.891 7.732 7.928 7.414 8.065 7.686 6.905 7.636 7.504 7.654 7.431 7.641 7.202 7.443 6.834 7.144 7.972 6.935 7.858 7.545 7.581 8.108 7.553 7.561 6.466 8.169 7.916 7.41 8.015 7.564 7.662 7.512 7.399 7.314 7.676 7.547 7.628 8.022 8.047 7.378 7.955 7.831 7.678 7.768 7.601 7.417 8.196 7.634 7.601 7.829 8.076 7.372 7.78 6.959 7.773 7.546 7.141 7.132 7.595 7.352 7.972 7.296 7.58 7.839 6.986 7.813 7.685 7.487 7.304 7.236 7.884 7.767 7.529 7.602 7.664 7.259 6.522 7.839 7.193 7.311 8.28 7.541 7.411 7.711 7.641 8.209 7.598 7.164 7.299 8.317 7.635 7.561 8.087 7.922 7.47 7.34 8.647 7.9 7.886 7.299 7.225 7.604 7.666 7.172 7.454 7.547 7.622 7.705 7.942 7.39 7.557 8.18 7.586 7.435 7.876 7.836 7.459 7.737 8.007 7.582 8.006 8.343 7.644 7.378 7.96 7.71 7.596 7.464 8.255 7.508 7.367 7.384 7.919 7.724 8.052 7.268 8.0 7.059 7.541 7.724 7.74 7.662 7.318 8.07 8.168 7.237 7.065 7.562 7.286 7.983 7.903 7.035 7.042 7.542 7.933 7.567 7.918 6.729 7.637 7.121 7.372 7.473 7.637 7.473 8.036 7.663 7.263 7.139 7.228 7.297 8.162 8.25 7.137 7.84 7.608 7.009 7.779 7.588 7.685 7.343 8.07 7.646 8.07 7.842 7.693 6.978 7.82 7.587 7.743 7.106 7.67 6.981 7.401 7.385 8.128 7.506 7.544 7.302 8.05 7.733 7.543 7.55 6.841 7.122 8.042 8.036 7.907 7.674 7.227 7.883 7.696 7.069 7.313 7.973 7.136 7.955 7.876 6.402 7.149 7.226 8.03 7.946 7.297 7.361 7.706 7.094 7.277 7.255 7.902 7.112 7.259 6.925 7.084 7.532 7.569 7.812 7.726 7.642 7.679 7.14 7.557 7.602 11.091 7.363 7.664 7.028 7.388 8.044 7.756 7.715 7.614 7.875 7.396 7.83 7.651 7.091 7.089 7.52 7.755 7.602 7.761 7.616 7.539 8.004 8.448 7.64 7.272 7.331 6.863 7.568 7.4 7.083 7.466 7.544 7.526 7.363 7.94 7.479 7.293 7.207 7.846 7.66 7.601 7.517 7.518 7.863 7.778 7.843 7.945 8.078 7.33 7.75 7.645 8.323 8.099 7.513 7.856 8.076 7.686 7.787 7.425 7.719 7.099 7.58 6.868 8.126 7.959 7.309 7.493 8.597 8.083 7.851 7.468 7.758 8.01 7.667 7.507 7.961 7.364 7.359 8.014 7.802 7.564 7.929 7.437 7.155 7.912 7.058 7.889 7.144 7.812 7.433 100.0767784_MZ 5-Aminopentanal Un 1.0 None None None None The aminoaldehydes 5-aminopentanal, derived from the oxidation of the diamines putrescine and cadaverine,is produced utilizing a copper amine oxidase (CAO) from Euphorbia characias latex and tested with in vitro cultivation of Leishmania infantum promastigotes.Whereas the aminoaldehydes derived from the oxidation of the diamines were stimulating factors for growth of Leishmania infantum promastigotes, the aldehydes derived from polyamines oxidation had a drastic inhibitory effect on the vitality and growth of these parasites. Thus, a double scenario arises, showing the use of aldehydes from diamines to obtain a large number of organisms of Leishmania infantum promastigotes to use in serological studies, whereas the aldehydes derived from polyamines could be used as a new strategy for therapeutic treatment against these parasites. C5H11NO None None None 10.686 10.865 10.894 11.297 10.789 10.796 10.668 10.827 10.817 10.579 11.031 10.667 10.749 10.628 10.774 10.638 10.566 10.656 10.659 10.66 10.735 10.687 10.669 10.536 10.851 10.942 10.487 11.349 10.675 10.447 11.026 11.103 10.891 10.303 10.578 11.116 10.828 10.813 10.827 10.68 10.36 10.458 10.935 10.876 11.035 10.702 10.544 10.606 10.979 10.863 10.637 11.068 10.801 10.722 10.451 10.635 10.699 10.89 10.923 11.035 10.973 10.844 11.128 11.005 11.068 10.973 10.816 11.078 10.729 10.94 10.969 10.791 10.694 11.047 11.572 10.686 10.688 10.74 10.791 10.757 10.679 11.114 10.511 10.439 10.388 10.78 10.902 10.89 10.59 10.53 10.772 10.678 11.07 11.032 10.982 10.83 10.93 11.195 10.515 10.829 10.955 10.784 10.982 10.806 10.822 10.923 10.923 10.553 10.687 10.669 10.799 11.266 10.477 10.577 10.841 10.834 10.447 11.554 10.705 10.894 10.403 10.48 10.565 10.877 10.869 10.513 10.642 10.232 10.957 10.476 10.5 10.936 10.321 10.69 10.826 10.466 10.899 10.238 11.03 10.653 10.742 11.146 10.946 11.193 11.115 10.935 11.024 11.018 10.716 10.98 10.928 11.047 11.134 11.093 10.797 10.543 10.585 10.687 10.463 10.607 10.873 11.006 11.265 11.055 11.051 10.571 10.59 10.465 10.669 10.623 10.636 10.89 10.968 10.635 10.978 10.934 10.615 10.683 10.748 10.708 10.757 10.534 10.337 10.469 10.72 11.086 10.811 10.7 10.816 10.871 10.899 10.662 11.185 11.0 10.762 10.574 10.941 11.177 10.803 10.571 10.635 10.668 10.636 10.503 10.694 10.832 10.629 10.565 10.475 10.659 10.526 10.697 10.831 10.743 11.208 10.541 10.408 10.42 11.061 10.966 10.378 10.459 10.355 10.961 11.158 10.895 10.22 10.422 10.676 10.508 10.851 10.622 10.821 10.452 10.58 10.662 10.695 10.791 10.754 11.119 10.65 10.56 10.682 10.842 10.731 10.921 10.646 10.818 10.971 10.75 10.879 10.621 11.008 11.036 10.844 10.447 10.67 10.739 10.86 10.819 10.74 10.552 10.774 10.86 10.877 10.5 10.729 10.683 11.186 11.051 10.568 10.636 10.57 11.515 10.736 10.45 11.179 11.135 11.47 10.729 10.919 11.058 10.782 10.694 10.691 11.332 10.938 11.107 10.547 10.735 10.7 10.911 10.95 10.896 10.668 10.739 10.925 11.234 10.943 11.075 10.822 10.915 10.801 10.848 10.842 10.964 10.915 10.859 11.248 10.899 10.999 10.749 10.769 11.006 10.973 10.704 10.894 10.772 10.652 10.922 11.276 10.814 10.638 10.788 10.864 10.62 10.61 10.834 10.721 10.158 11.159 10.76 10.45 10.702 11.116 10.524 10.686 10.525 10.671 10.905 10.748 10.697 10.699 10.84 10.752 10.447 10.635 10.622 10.676 11.096 10.96 10.745 10.824 10.615 10.593 10.67 10.702 10.442 10.934 10.934 10.656 10.633 10.634 11.018 10.687 11.111 10.397 10.642 10.789 10.569 10.541 10.917 10.672 10.775 10.653 10.518 10.914 10.726 10.801 11.072 10.868 10.448 10.922 10.706 10.912 11.017 10.739 10.851 10.973 10.755 10.752 10.702 11.108 10.689 10.369 10.551 10.767 10.782 10.547 10.716 10.45 10.729 10.621 10.794 10.678 10.693 10.598 10.713 10.786 11.323 10.646 10.435 10.836 10.896 10.893 10.652 10.628 10.525 11.21 10.762 10.752 10.69 10.841 10.618 10.358 10.644 11.163 10.518 10.659 10.821 10.989 10.913 10.895 10.474 10.615 10.983 10.886 10.949 10.778 10.808 11.28 10.683 11.436 10.874 10.457 10.879 10.976 10.908 10.345 10.924 10.967 10.69 11.01 10.868 10.827 10.939 10.731 10.927 11.205 10.412 10.771 10.445 10.606 10.62 10.849 11.223 10.953 10.849 11.071 10.655 11.056 10.879 10.352 10.609 10.741 10.906 11.196 10.936 10.634 11.059 10.764 10.983 10.725 10.76 11.033 10.8 10.638 10.732 10.758 10.997 10.423 10.547 10.32 10.352 10.84 10.947 10.597 10.98 10.637 10.549 11.004 10.904 11.096 10.855 11.075 10.699 10.781 10.732 10.573 10.294 10.983 11.361 11.086 10.634 10.662 11.064 10.612 10.753 10.692 10.75 10.597 10.761 10.724 10.945 10.979 10.751 10.748 10.894 10.751 10.761 10.844 10.66 11.048 10.649 10.799 10.938 10.957 10.617 10.816 10.513 11.052 10.699 10.581 11.115 10.729 10.961 10.88 10.993 10.783 11.12 10.951 10.484 10.9 10.91 10.77 11.088 11.219 10.557 10.461 10.606 10.895 10.642 10.609 10.597 11.0 10.908 10.438 10.689 10.77 10.82 11.255 11.207 11.402 11.03 10.959 10.86 11.321 10.924 10.475 10.579 10.92 11.173 10.861 10.801 11.045 11.027 10.886 10.867 10.894 10.866 10.813 11.12 11.209 10.815 10.853 11.225 10.901 10.877 11.288 10.751 11.048 10.749 10.51 10.864 10.734 10.721 10.85 11.125 101.0245480_MZ Acetoacetic acid Un 1.0 None None None None It is a weak organic acid and can be produced in the human liver under certain conditions of poor metabolism leading to excessive fatty acid breakdown (diabetes mellitus leading to diabetic ketoacidosis), it is then partially converted to acetone by decarboxylation and excreted either in urine or through respiration. Persistent mild hyperketonemia is a common finding in newborns. These compounds serve as an indispensable source of energy for extrahepatic tissues, especially the brain and lung of developing rats. Another important function of ketone bodies is to provide acetoacetyl-CoA and acetyl-CoA for synthesis of cholesterol, fatty acids, and complex lipids. During the early postnatal period, acetoacetate (AcAc) and beta-hydroxybutyrate are preferred over glucose as substrates for synthesis of phospholipids and sphingolipids in accord with requirements for brain growth and myelination. Thus, during the first 2 wk of postnatal development, when the accumulation of cholesterol and phospholipids accelerates, the proportion of ketone bodies incorporated into these lipids increases. On the other hand, an increased proportion of ketone bodies are utilized for cerebroside synthesis during the period of active myelination. In the lung, AcAc serves better than glucose as a precursor for the synthesis of lung phospholipids. The synthesized lipids, particularly dipalmityl phosphatidylcholine, are incorporated into surfactant, and thus have a potential role in supplying adequate surfactant lipids to maintain lung function during the early days of life. (PMID 3884391) The acid is also present in the metabolism of those undergoing starvation or prolonged physical exertion as part of gluconeogenesis. When ketone bodies are measured by way of urine concentration, acetoacetic acid, along with beta-hydroxybutyric acid or acetone, is what is detected. C4H6O3, 2-Ketobutyric acid, Acetoacetic acid, 2-Methyl-3-oxopropanoic acid, Succinic acid semialdehyde, (S)-Methylmalonic acid semialdehyde, 4-Hydroxycrotonic acid None None None 15.074 15.99 15.881 15.584 16.085 15.322 15.695 15.54 15.321 15.955 15.436 15.674 15.433 15.865 15.73 15.885 15.907 16.046 15.76 15.889 15.965 15.823 15.291 15.786 16.294 15.877 16.435 15.05 16.15 15.494 15.923 15.834 15.858 15.976 15.913 15.8 15.786 15.68 15.926 15.951 15.726 15.65 15.992 15.839 15.881 15.719 15.817 15.952 16.073 15.779 16.09 16.139 15.033 16.047 15.696 15.993 15.951 15.806 15.871 15.734 15.522 16.25 15.512 15.625 16.324 15.766 15.522 16.05 15.673 15.882 15.934 15.736 15.705 15.733 15.486 15.74 15.522 15.878 15.693 16.302 16.016 16.135 15.788 15.429 15.399 16.175 15.938 15.104 15.674 15.69 15.844 15.636 15.83 15.598 15.461 15.753 15.733 15.301 15.808 15.628 15.819 15.621 16.368 15.913 15.649 15.915 15.621 15.672 15.802 15.716 15.794 15.583 15.828 15.575 15.592 15.905 15.165 14.811 15.866 16.155 15.553 15.807 15.712 15.839 15.6 16.073 15.599 15.309 15.946 15.506 15.374 15.858 15.787 15.763 15.735 15.757 15.92 16.051 15.94 15.395 15.915 16.181 15.759 16.041 15.987 16.103 15.879 15.636 15.301 15.787 16.056 16.354 15.459 15.761 15.571 15.714 15.604 15.797 15.682 15.64 16.138 16.309 16.134 15.853 15.854 15.441 16.246 15.294 15.301 16.119 15.838 16.143 16.204 15.25 15.954 15.941 15.747 15.227 16.075 15.659 16.116 15.617 15.649 15.748 15.755 15.545 15.507 15.557 15.803 15.761 15.475 15.818 15.776 15.493 15.932 15.702 15.92 15.742 15.577 15.273 15.754 15.217 15.843 15.724 15.936 15.741 15.527 16.087 15.638 15.417 15.457 16.081 15.432 16.615 15.571 15.981 15.837 15.875 15.925 15.946 16.242 15.997 15.974 16.481 15.514 15.507 15.579 15.645 15.758 15.642 15.767 15.782 15.699 15.731 15.525 15.009 15.694 15.581 16.184 16.133 15.886 15.786 15.635 15.744 15.839 15.592 15.849 15.912 15.563 15.582 15.703 15.814 15.575 16.054 15.667 16.045 15.406 15.493 15.992 15.465 15.903 15.611 15.624 15.774 15.89 15.814 15.814 16.677 15.572 15.136 16.114 15.38 15.84 15.682 15.795 15.65 15.54 15.526 15.711 15.662 16.031 16.068 15.804 15.977 15.712 16.314 15.255 16.12 16.019 15.802 15.815 15.764 15.139 15.538 15.408 15.491 15.693 15.948 15.982 15.632 15.532 15.616 15.882 15.573 15.801 16.042 16.179 15.582 15.844 16.15 15.972 15.784 15.639 15.983 16.055 15.824 16.033 15.821 15.805 15.986 15.638 15.654 15.665 15.979 15.317 15.413 15.687 16.16 15.547 15.932 16.42 16.161 15.882 15.797 15.873 15.769 15.588 15.89 15.635 15.9 15.868 15.2 15.559 15.668 16.076 15.514 15.703 15.675 15.532 15.906 15.749 14.932 15.821 14.698 15.421 15.219 15.629 15.895 16.197 16.015 15.668 15.594 15.476 15.735 15.803 15.581 15.723 15.311 15.954 15.818 15.996 15.885 15.715 15.785 15.474 15.922 15.538 16.052 15.944 15.758 15.72 15.623 15.685 15.709 15.959 15.449 15.737 15.777 14.957 15.838 15.4 15.467 16.082 15.496 15.591 15.504 15.944 15.752 15.952 16.15 15.803 15.487 15.894 15.71 15.949 15.72 15.969 15.538 15.253 15.904 16.085 15.994 15.84 15.505 15.544 14.957 16.074 15.836 15.995 15.84 15.626 15.205 15.73 15.516 15.73 15.584 15.576 15.818 15.988 15.322 15.489 15.549 15.809 14.702 15.742 15.637 15.479 15.577 15.568 15.805 15.901 15.792 15.691 15.227 15.014 15.362 15.748 15.977 15.647 15.866 15.943 15.758 15.826 15.737 15.646 16.235 15.762 15.989 15.541 15.734 15.926 15.838 15.385 15.446 16.157 15.935 16.039 15.625 15.971 15.642 16.051 15.717 15.549 16.057 15.51 15.96 15.512 15.637 15.503 15.611 15.854 15.602 16.032 15.686 16.013 15.093 15.673 15.721 14.696 16.415 15.54 15.591 15.411 15.579 15.895 15.629 16.228 16.186 15.902 15.618 15.813 15.671 15.694 15.904 15.965 15.845 16.025 15.668 15.871 15.706 15.928 16.157 15.517 15.013 15.467 15.405 15.633 15.758 15.567 15.923 15.891 15.611 15.51 15.791 16.187 15.378 16.123 15.729 15.746 15.982 15.979 15.291 15.446 15.78 15.679 15.496 16.293 15.702 15.494 15.876 15.853 15.878 15.707 15.58 15.819 16.067 15.787 15.912 15.242 15.908 15.574 15.586 16.19 15.948 15.969 15.848 16.467 15.42 16.041 15.86 15.547 15.536 16.037 15.781 16.024 15.744 15.143 15.839 15.58 15.754 15.636 15.609 15.87 15.856 15.728 15.937 15.88 15.947 15.639 15.688 15.528 16.164 15.855 15.98 15.796 16.087 15.465 15.63 15.87 15.869 16.01 16.62 16.261 16.207 15.551 16.183 15.987 15.954 15.638 16.255 16.155 15.419 15.778 15.569 15.599 15.305 15.589 15.77 102.0559894_MZ Dimethylglycine Un 1.0 None None None None Dimethylglycine (DMG) is an amino acid derivative found in the cells of all plants and animals and can be obtained in the diet in small amounts from grains and meat. The human body produces DMG when metabolizing choline into Glycine. Dimethylglycine that is not metabolized in the liver is transported by the circulatory system to body tissue. Dimethylglycine was popular with Russian athletes and cosmonauts owing to its reputed ability to increase endurance and reduce fatigue. DMG is also a byproduct of homocysteine metabolism. Homocysteine and betaine are converted to methionine and N, N-dimethylglycine by betaine-homocysteine methyltransferase. C4H9NO2, Gamma-Aminobutyric acid, L-Alpha-aminobutyric acid, 2-Aminoisobutyric acid, (S)-b-aminoisobutyric acid, (R)-b-aminoisobutyric acid, 3-Aminoisobutanoic acid None None None 15.229 14.895 14.582 14.923 14.937 15.709 15.412 14.923 14.936 14.813 15.026 15.0 15.144 14.942 14.801 14.883 15.014 14.57 14.632 14.514 15.275 15.009 15.312 15.273 15.01 14.971 14.598 15.457 14.755 14.459 14.993 14.575 14.953 14.617 14.788 14.752 14.87 16.033 14.773 15.288 14.789 14.618 14.917 14.686 14.889 14.987 14.2 14.323 14.487 14.343 14.895 14.63 14.615 14.47 15.171 14.565 14.525 14.923 14.685 14.672 14.696 14.585 15.657 14.585 14.654 14.613 14.457 15.156 15.287 14.535 14.5 14.679 15.261 15.148 15.643 14.761 14.524 14.539 14.681 14.646 15.288 14.78 14.7 14.734 14.553 14.824 14.816 14.725 14.668 14.787 15.108 14.874 14.754 14.795 15.312 15.062 15.14 14.884 14.746 15.071 15.011 15.596 14.666 14.7 15.207 14.729 14.934 14.909 14.794 14.865 14.883 16.158 14.799 14.636 15.082 14.606 14.813 16.123 15.168 15.223 15.031 15.206 14.473 15.083 15.18 15.231 15.362 15.337 15.641 15.163 15.398 15.042 15.164 15.378 15.083 14.896 15.483 14.863 15.263 15.193 14.955 14.952 15.463 15.471 14.706 14.564 14.685 14.953 14.917 14.888 14.992 14.969 15.172 15.064 14.853 14.907 14.807 14.882 14.816 14.97 15.052 15.286 15.257 14.569 15.288 15.58 14.242 14.371 14.589 14.743 15.008 14.875 14.782 14.868 15.058 15.119 14.683 14.725 14.719 15.224 14.718 15.035 14.852 14.696 14.861 15.149 14.654 15.014 14.944 14.906 15.037 14.895 15.003 14.996 14.726 14.603 14.906 14.994 15.194 15.022 15.467 14.818 14.89 15.025 15.057 14.844 15.053 14.855 15.017 14.755 14.999 14.974 14.838 15.034 15.131 14.826 14.779 15.797 15.018 14.658 15.327 15.16 15.574 15.157 14.69 14.443 15.437 15.303 15.202 15.179 14.429 14.559 15.319 15.078 14.417 15.149 14.819 14.747 15.054 14.994 14.693 14.513 14.77 14.762 14.677 14.458 15.378 15.122 14.856 15.265 15.049 15.222 15.478 14.838 15.279 15.899 14.944 14.878 14.797 15.281 14.937 14.548 15.182 15.019 14.912 14.84 15.134 15.012 15.288 15.096 14.757 14.374 14.604 14.757 14.468 14.59 15.128 14.982 14.691 14.886 14.953 14.701 14.699 14.902 14.816 15.213 14.957 15.505 15.055 14.84 15.197 14.927 14.676 14.925 14.687 15.188 15.375 15.199 15.121 15.314 15.391 14.924 14.972 14.722 15.406 14.682 15.281 14.787 14.936 15.086 15.102 14.94 14.809 15.456 15.012 14.983 15.067 15.054 15.289 14.765 14.597 14.863 15.236 14.825 14.793 14.834 14.986 15.087 14.816 14.411 15.084 14.856 14.911 15.172 15.587 15.115 15.059 14.83 15.089 15.409 14.703 15.192 15.212 15.197 15.744 15.026 15.198 15.51 15.606 14.891 15.397 14.622 14.51 15.785 14.551 14.531 15.049 14.763 15.019 14.977 14.627 14.594 15.524 15.133 15.296 15.026 14.643 15.69 15.321 14.786 15.471 14.691 15.003 14.962 15.074 15.093 14.988 15.506 15.225 15.169 14.63 15.302 14.87 15.196 14.844 14.652 14.762 14.942 14.763 14.548 14.971 14.271 15.51 15.158 15.068 15.239 15.638 14.994 15.078 15.025 14.807 14.994 14.68 14.887 14.987 14.983 14.901 14.804 14.776 15.089 14.853 14.552 14.719 15.047 14.848 14.83 14.875 14.858 15.086 14.957 14.795 15.085 14.703 14.933 14.78 14.533 14.782 14.465 14.644 14.748 14.865 15.101 15.218 14.912 14.997 14.973 15.147 14.827 15.059 15.158 14.84 14.493 15.152 15.075 15.171 14.674 15.089 14.701 14.649 14.687 14.789 14.57 14.531 14.877 15.591 14.922 15.257 15.116 15.066 15.113 15.157 15.089 14.774 15.056 15.288 15.181 15.367 15.596 15.162 15.354 14.959 15.206 14.962 14.81 15.052 15.193 15.434 14.628 14.709 15.277 15.439 14.741 15.005 15.165 14.659 14.902 14.94 15.285 15.107 14.985 14.893 14.671 14.732 15.237 14.892 15.803 15.198 15.195 15.173 15.23 15.313 14.65 15.061 15.038 15.816 14.753 15.294 14.903 14.949 14.64 15.42 15.609 15.317 14.807 14.909 14.511 14.438 14.993 15.363 15.189 15.095 15.112 15.12 15.505 14.925 14.744 14.843 14.916 14.685 15.079 15.054 15.491 14.811 14.988 14.759 15.05 14.807 14.867 15.223 14.889 14.972 14.923 14.925 15.259 15.119 15.355 15.379 14.972 14.715 15.036 14.657 14.631 15.158 15.075 15.107 14.946 15.308 14.858 15.102 15.146 15.315 14.8 15.004 14.667 15.096 14.908 14.488 14.243 14.107 14.677 14.735 14.227 14.314 14.796 15.287 14.893 15.442 15.211 15.382 15.182 14.69 15.177 14.725 14.54 14.483 14.622 14.624 14.431 14.696 14.839 15.163 14.854 14.725 14.4 14.761 14.871 15.319 14.917 15.435 15.665 14.974 14.29 14.353 14.89 14.933 15.368 16.03 15.352 103.0399000_MZ 2-Hydroxybutyric acid Un 1.0 None None None None 2-Hydroxybutyric acid (alpha-hydroxybutyrate) is an organic acid derived from alpha-ketobutyrate. Alpha-ketobutyrate is produced by amino acid catabolism (threonine and methionine) and glutathione anabolism (cysteine formation pathway) and is metabolized to propionyl-CoA and carbon dioxide (PMID: 20526369). 2-Hydroxybutyric acid is formed as a by-product during the formation of Alpha-ketobutyrate via a reaction catalyzed by lactate dehydrogenase (LDH) or alpha–hydroxybutyrate dehydrogenase (alpha–HBDH). Alpha-hydroxybutyric acid is primarily produced in mammalian hepatic tissues that catabolize L-threonine or synthesize glutathione. Oxidative stress or detoxification of xenobiotics in the liver can dramatically increase the rate of hepatic glutathione synthesis. Under such metabolic stress conditions, supplies of L-cysteine for glutathione synthesis become limiting, so homocysteine is diverted from the transmethylation pathway (which forms methionine) into the transsulfuration pathway (which forms cystathionine). 2-Hydroxybutyrate is released as a byproduct when cystathionine is cleaved to cysteine that is incorporated into glutathione. Chronic shifts in the rate of glutathione synthesis may be reflected by urinary excretion of 2-hydroxybutyrate. 2-hydroxybutyrate is an early marker for both insulin resistance and impaired glucose regulation that appears to arise due to increased lipid oxidation and oxidative stress (PMID: 20526369). 2-Hydroxybutyric acid is often found in the urine of patients suffering from lactic acidosis and ketoacidosis. 2-Hydroxybutyric acid generally appears at high concentrations in situations related to deficient energy metabolism (e.g., birth asphyxia) and also in inherited metabolic diseases affecting the central nervous system during neonatal development, such as "cerebral" lactic acidosis, glutaric aciduria type II, dihydrolipoyl dehydrogenase (E3) deficiency, and propionic acidemia. More recently it has been noted that elevated levels of alpha-hydroxybutyrate in the plasma is a good marker for early stage type II diabetes (PMID:19166731). It was concluded from studies done in the mid 1970's that an increased NADH2/NAD ratio was the most important factor for the production of 2-hydorxybutyric acid (PMID:168632). C4H8O3 None None None 14.977 14.061 14.07 14.501 14.485 14.952 15.142 14.253 14.527 14.175 14.266 14.241 14.26 14.261 14.017 14.294 14.313 13.976 14.351 13.634 14.331 14.066 15.372 14.35 13.741 14.436 14.067 13.86 14.282 14.066 14.071 13.835 13.959 13.936 14.494 14.237 14.319 14.83 14.312 14.601 13.933 14.279 14.043 14.057 13.787 13.929 14.185 13.881 14.137 13.988 14.395 13.814 13.427 14.035 13.971 14.262 13.92 14.122 13.851 14.14 14.004 14.128 14.048 13.823 14.09 14.186 14.118 14.28 14.2 13.882 13.87 13.946 13.96 14.033 14.436 13.799 13.368 13.588 14.063 14.04 14.77 14.83 14.419 13.927 13.793 14.401 14.517 14.219 14.097 14.163 15.078 14.704 14.561 14.339 14.325 14.227 14.092 13.57 14.12 13.968 14.388 13.827 14.04 14.876 14.564 13.99 13.848 14.586 14.128 14.175 13.704 15.384 14.31 13.843 14.683 14.802 13.362 15.124 14.473 14.171 14.671 14.391 13.488 14.263 14.05 13.449 13.203 13.493 14.088 14.269 14.717 14.183 13.718 14.26 14.213 14.383 14.259 13.805 13.484 13.721 14.275 14.189 15.396 14.048 14.555 14.01 14.283 14.123 14.069 14.256 13.953 14.165 13.901 13.922 14.07 14.54 14.156 14.054 13.75 13.862 14.608 14.664 14.566 14.325 14.108 14.114 14.167 14.102 13.863 14.395 14.227 14.656 14.557 14.383 14.213 14.198 14.326 14.196 14.202 14.077 14.382 14.063 13.926 13.961 14.071 14.061 13.855 14.265 14.305 14.422 14.361 14.351 14.507 14.084 14.43 14.33 13.866 14.14 14.053 14.049 14.312 14.417 14.348 14.185 14.661 14.27 14.338 14.578 13.931 13.909 14.156 14.376 13.977 14.313 14.058 13.779 13.728 15.048 13.957 14.074 13.769 13.57 14.886 14.102 14.275 13.96 13.832 13.816 13.981 13.795 14.202 13.761 14.485 14.041 13.861 14.482 14.249 14.083 14.226 14.577 13.889 13.865 14.294 14.662 14.237 14.05 14.342 14.859 14.576 14.543 14.553 14.976 14.428 14.088 14.197 14.196 13.419 13.684 14.212 13.826 14.116 13.574 14.093 14.055 13.955 13.823 14.364 14.387 14.353 14.164 14.722 13.671 14.119 14.138 13.713 13.683 14.083 14.274 14.227 14.211 14.674 14.211 14.03 14.668 14.39 14.134 14.055 14.103 14.177 14.153 14.456 14.19 14.18 14.245 14.422 14.313 14.397 14.389 14.322 14.85 15.489 14.217 14.565 14.106 14.192 14.137 14.415 14.051 14.041 14.651 14.38 14.196 14.497 14.292 14.249 14.516 14.539 14.441 14.642 14.015 13.904 14.051 13.98 14.392 14.131 14.255 13.983 14.32 13.805 14.146 14.581 14.675 14.037 13.861 14.314 14.239 14.179 14.244 14.403 14.297 13.952 14.74 14.375 13.855 14.307 14.112 14.477 14.521 14.677 14.415 14.042 13.855 14.073 14.227 14.02 14.027 14.288 14.678 14.928 14.564 14.118 14.117 14.232 13.972 14.274 14.18 14.369 14.924 14.351 14.22 14.089 13.872 13.986 14.138 14.75 13.66 13.79 14.146 14.193 14.554 13.98 14.434 13.965 14.361 14.11 13.688 14.476 14.168 13.974 13.844 14.188 13.768 14.399 14.539 14.345 14.355 14.52 14.333 14.56 14.471 14.334 14.234 13.773 14.294 14.124 14.319 14.373 14.013 13.877 14.03 13.64 13.938 13.679 14.295 13.971 13.782 14.061 14.121 14.508 13.954 13.953 13.574 13.589 13.738 14.033 13.898 13.986 14.128 13.548 13.666 13.74 13.695 14.171 14.086 14.08 13.843 13.881 14.162 14.342 14.1 14.263 13.916 13.878 13.702 14.891 13.868 14.063 14.272 14.355 14.04 13.853 13.835 14.092 14.145 14.838 14.036 14.774 14.265 14.592 14.389 14.294 14.103 14.169 14.332 14.413 14.136 14.126 13.84 14.298 14.552 14.482 14.109 14.212 13.877 14.314 14.495 14.684 15.006 15.043 14.589 14.362 14.478 14.603 14.417 14.388 14.607 14.409 13.787 13.872 14.544 13.831 13.84 13.726 13.814 14.198 15.157 14.033 14.366 14.577 14.611 14.263 14.0 14.425 14.783 14.813 14.095 14.202 14.116 14.342 14.25 13.943 14.358 14.071 13.985 13.855 13.811 13.466 14.262 13.75 14.094 14.111 13.978 14.19 14.198 14.235 14.093 14.392 13.972 13.912 14.208 14.473 13.903 14.04 13.943 14.137 14.252 14.666 14.253 14.057 14.159 14.063 14.221 14.091 14.548 14.681 14.493 14.673 14.675 14.167 14.751 14.163 14.245 14.801 14.25 13.795 14.481 14.033 13.704 14.659 14.356 14.666 13.856 14.331 14.501 13.851 14.117 13.248 14.005 13.519 13.946 14.147 13.523 13.816 13.989 14.054 14.112 13.976 14.277 13.894 13.936 14.493 14.38 14.095 13.771 14.198 14.339 14.296 13.529 14.596 14.031 14.345 14.227 14.232 14.151 13.888 13.829 14.385 14.444 14.617 14.604 14.375 13.716 13.873 14.828 14.589 14.306 15.356 14.1 104.0353471_MZ L-Serine Un 1.0 None None None None Serine is a nonessential amino acid derived from glycine. Like all the amino acid building blocks of protein and peptides, serine can become essential under certain conditions, and is thus important in maintaining health and preventing disease. Low-average concentration of serine compared to other amino acids is found in muscle. Serine is highly concentrated in all cell membranes. (http://www.dcnutrition.com/AminoAcids/) L-Serine may be derived from four possible sources: dietary intake; biosynthesis from the glycolytic intermediate 3-phosphoglycerate; from glycine ; and by protein and phospholipid degradation. Little data is available on the relative contributions of each of these four sources of l-serine to serine homoeostasis. It is very likely that the predominant source of l-serine will be very different in different tissues and during different stages of human development. In the biosynthetic pathway, the glycolytic intermediate 3-phosphoglycerate is converted into phosphohydroxypyruvate, in a reaction catalyzed by 3-phosphoglycerate dehydrogenase (3- PGDH; EC 1.1.1.95). Phosphohydroxypyruvate is metabolized to phosphoserine by phosphohydroxypyruvate aminotransferase (EC 2.6.1.52) and, finally, phosphoserine is converted into l-serine by phosphoserine phosphatase (PSP; EC 3.1.3.3). In liver tissue, the serine biosynthetic pathway is regulated in response to dietary and hormonal changes. Of the three synthetic enzymes, the properties of 3-PGDH and PSP are the best documented. Hormonal factors such as glucagon and corticosteroids also influence 3-PGDH and PSP activities in interactions dependent upon the diet. L-serine plays a central role in cellular proliferation. L-Serine is the predominant source of one-carbon groups for the de novo synthesis of purine nucleotides and deoxythymidine monophosphate. It has long been recognized that, in cell cultures, L-serine is a conditional essential amino acid, because it cannot be synthesized in sufficient quantities to meet the cellular demands for its utilization. In recent years, L-serine and the products of its metabolism have been recognized not only to be essential for cell proliferation, but also to be necessary for specific functions in the central nervous system. The findings of altered levels of serine and glycine in patients with psychiatric disorders and the severe neurological abnormalities in patients with defects of L-serine synthesis underscore the importance of L-serine in brain development and function. (PMID 12534373). C3H7NO3 None None None 13.022 13.604 13.459 13.707 13.611 14.058 13.505 13.573 13.847 13.427 13.777 13.339 13.841 13.605 13.602 13.909 13.329 13.38 13.579 13.608 13.777 13.682 13.346 13.509 13.574 13.411 13.566 13.647 13.517 13.094 13.696 13.595 13.866 13.518 13.741 13.588 13.813 14.779 13.588 13.745 13.834 13.201 13.672 13.91 13.306 13.616 13.585 13.705 13.387 13.191 14.153 14.256 14.879 13.648 13.737 13.353 13.435 13.625 13.732 13.694 13.48 13.618 14.109 13.871 13.744 13.735 13.766 13.642 13.754 13.396 13.782 13.828 13.447 13.803 14.351 13.336 13.2 13.34 13.773 13.379 13.964 13.804 13.283 13.686 13.706 13.358 13.786 13.705 13.162 13.281 13.859 13.966 13.42 13.816 13.425 13.91 13.937 13.773 13.438 13.49 13.917 13.515 13.658 12.997 13.854 13.927 13.826 13.994 13.695 14.046 13.456 13.015 13.598 13.333 13.668 13.317 13.908 13.413 13.529 13.686 13.455 13.21 13.137 13.826 13.669 15.714 15.515 13.188 13.923 12.998 13.334 13.9 12.652 13.673 13.257 13.424 13.514 15.09 15.392 13.442 14.169 13.375 13.719 13.555 13.372 13.205 13.376 13.461 13.68 13.159 13.085 13.62 13.321 13.488 13.345 13.583 13.846 13.782 13.394 13.916 13.695 13.679 13.463 13.596 13.755 13.387 13.244 13.792 13.549 13.713 13.635 14.071 13.753 13.622 13.789 13.478 13.39 13.371 13.454 13.286 13.205 13.649 13.655 13.443 13.451 13.094 13.641 13.394 13.261 13.692 14.247 13.426 13.434 13.471 13.392 13.319 13.283 13.585 14.095 13.452 13.481 13.589 13.508 13.5 13.433 13.402 13.754 13.836 13.801 14.017 13.901 13.953 13.557 13.549 13.572 13.762 13.811 13.358 13.752 13.893 15.715 15.685 13.296 13.544 13.397 13.749 15.333 15.239 13.802 13.725 13.224 13.82 13.707 13.61 13.584 12.992 13.621 13.255 14.008 13.41 13.238 13.182 13.863 13.726 13.691 13.227 13.507 13.274 12.814 13.695 13.325 13.944 13.531 13.588 13.436 13.825 13.441 13.51 13.409 13.439 13.459 13.391 13.887 13.754 13.831 13.414 13.828 14.523 13.636 13.249 13.487 13.046 13.111 13.868 13.454 13.634 14.226 13.861 13.531 13.639 13.798 13.832 13.688 13.307 13.544 13.96 13.408 13.296 13.455 13.689 13.314 13.75 13.328 13.451 13.673 13.78 13.697 13.833 14.479 13.898 13.183 12.968 13.06 13.634 13.975 13.622 13.604 13.546 13.349 13.925 13.629 14.011 13.38 13.501 13.366 13.638 13.627 13.546 13.453 13.341 13.184 13.425 13.365 13.679 13.254 13.843 13.934 13.723 13.499 13.828 13.77 13.624 13.397 13.899 14.094 13.487 13.736 13.293 13.32 13.712 13.404 13.524 13.466 13.459 13.534 13.493 13.768 13.542 13.125 13.62 13.545 13.664 13.514 13.521 13.661 13.918 13.762 13.622 13.083 14.081 13.581 13.479 13.596 13.748 14.062 13.504 13.686 13.585 13.38 13.665 13.264 13.917 13.821 13.805 13.509 13.766 13.521 13.907 14.216 13.97 13.467 13.497 13.719 13.531 13.77 13.245 13.748 13.713 13.75 13.472 13.436 13.357 13.737 13.814 13.282 13.548 13.469 13.388 13.979 13.829 13.741 13.471 13.212 13.48 13.164 13.236 13.491 14.08 14.021 14.125 13.261 13.536 13.357 13.632 13.673 13.788 13.695 13.814 13.114 13.819 13.538 12.981 13.273 13.184 13.544 13.349 13.481 13.693 13.38 13.316 13.397 13.221 13.577 13.76 14.129 13.506 13.199 12.756 13.49 13.38 13.769 13.116 14.212 14.244 13.665 13.434 13.79 13.909 13.227 13.917 13.873 13.87 13.571 13.397 13.398 14.088 13.413 13.473 13.651 13.445 13.997 13.635 13.206 13.523 13.298 13.75 14.354 14.153 13.494 13.614 14.106 14.089 13.906 13.94 13.42 13.756 13.672 13.507 13.251 13.681 13.529 13.581 13.922 13.159 13.352 13.455 14.035 14.178 14.02 13.797 13.805 13.845 13.945 13.719 14.011 14.215 13.988 13.889 13.859 13.797 13.203 12.99 13.964 13.5 13.15 13.422 13.555 13.543 13.645 13.395 13.6 13.801 13.328 13.542 13.738 13.576 13.449 13.843 13.826 13.814 13.977 13.529 13.827 14.184 13.427 13.357 13.654 13.268 12.93 13.983 13.564 14.158 13.555 13.89 13.442 13.519 13.935 13.571 13.572 13.203 13.805 14.042 13.378 13.432 13.717 13.803 14.016 13.748 13.731 13.945 13.532 13.345 13.199 13.638 14.114 13.476 13.852 13.066 13.266 13.24 13.479 13.465 13.834 13.747 13.656 13.651 13.157 13.408 12.924 13.557 13.567 13.198 13.456 13.329 13.435 13.407 13.543 13.762 13.576 12.864 13.559 13.631 13.41 13.891 13.438 13.138 13.067 13.562 14.096 13.695 13.56 13.664 13.681 13.879 13.826 13.239 13.629 13.389 13.582 13.689 13.62 13.58 13.73 13.398 13.871 13.168 13.562 13.929 105.0201586_MZ L-Glyceric acid Un 1.0 None None None None L-glyceric acid is a human urinary metabolite present in patients with L-Glyceric aciduria. The formation of L-glyceric acid from accumulated hydroxypyruvate is due to deficiency of human glyoxylate reductase/hydroxypyruvate reductase (GRHPR, EC 1.1.1.81), a D-2-hydroxy-acid dehydrogenase that plays a critical role in the removal of the metabolic by-product glyoxylate from within the liver. Deficiency of this enzyme is the underlying cause of primary hyperoxaluria type 2 (PH2) and leads to increased urinary oxalate levels, formation of kidney stones and renal failure. (PMID: 16756993). C3H6O4, Glyceric acid None None None 13.194 12.177 12.229 12.136 12.08 12.94 12.578 12.453 11.83 14.588 12.412 12.28 12.729 12.173 12.045 12.371 13.049 12.499 12.56 12.484 13.056 13.762 14.333 12.491 12.952 12.996 12.93 11.721 12.362 12.072 12.136 11.9 12.422 12.076 12.398 12.702 12.898 12.558 12.737 12.862 12.365 12.248 12.389 12.293 12.226 12.781 12.558 12.479 12.222 12.192 12.24 12.42 12.728 12.015 12.688 13.026 12.548 12.765 12.194 12.374 12.373 12.027 12.966 12.796 12.204 12.913 12.575 13.223 12.008 12.348 14.292 12.291 12.144 12.33 12.997 12.482 12.494 13.737 12.253 12.605 12.228 12.803 12.649 12.482 12.855 12.546 12.779 12.276 12.585 12.6 12.702 12.217 12.698 12.874 11.641 12.993 15.035 12.07 12.471 13.149 12.151 12.109 12.287 12.762 13.202 12.075 11.918 12.501 12.64 13.542 12.083 11.98 14.081 12.464 11.994 12.282 12.851 13.039 12.867 12.384 13.052 13.131 12.532 12.803 12.724 12.967 12.932 12.864 12.861 13.077 13.006 12.437 12.749 13.417 13.473 12.386 12.209 12.827 12.771 12.306 12.265 12.269 13.335 12.459 14.132 12.433 12.238 12.767 13.361 12.03 12.1 12.666 12.174 12.282 12.154 13.293 12.293 12.714 12.408 12.238 13.349 12.659 12.411 12.249 12.248 13.376 12.53 12.852 12.442 12.581 12.42 12.792 12.99 12.481 12.16 12.332 12.626 12.474 13.004 12.833 13.058 13.573 12.458 12.721 12.789 12.228 12.279 12.632 12.76 12.289 12.874 12.662 12.406 12.379 12.417 13.016 13.245 12.468 12.461 12.808 13.927 12.436 12.655 12.384 12.852 12.537 11.988 12.519 13.396 12.193 12.598 12.686 12.943 14.789 12.42 13.225 12.711 13.322 12.362 12.427 13.016 12.732 12.43 11.808 12.493 12.042 12.815 12.743 12.882 12.276 12.034 12.279 12.655 12.589 12.921 12.464 13.067 12.816 13.208 12.326 12.224 12.421 13.439 12.868 12.066 12.348 12.896 12.737 12.947 13.22 13.166 12.577 12.309 12.45 12.213 13.22 11.972 12.588 12.569 12.693 12.678 12.749 12.786 12.942 12.714 12.18 12.373 12.574 11.917 12.092 12.985 12.02 12.737 12.547 12.371 13.702 12.343 12.129 11.915 12.506 12.52 12.466 13.152 13.108 13.016 12.511 12.3 12.685 12.89 12.296 12.233 12.271 12.296 12.062 12.334 12.254 13.362 12.281 12.1 12.285 12.878 12.184 12.095 12.357 12.377 12.079 12.177 12.238 12.087 12.701 12.397 12.189 12.543 13.37 12.739 12.248 12.033 12.777 12.467 12.598 12.031 12.678 12.187 12.858 12.685 12.616 12.604 12.481 12.356 12.358 12.656 12.381 12.206 12.084 12.702 11.71 12.962 12.723 12.302 12.471 12.552 12.922 12.508 12.645 12.648 12.557 13.501 13.005 12.623 12.2 13.071 13.493 12.331 13.278 13.857 13.108 12.849 13.783 13.851 12.377 12.348 12.169 12.133 12.003 12.665 12.624 12.458 12.618 12.912 13.021 12.949 12.261 12.394 12.606 12.204 12.611 12.093 12.791 12.521 12.339 12.166 12.594 12.343 12.538 12.265 11.812 12.804 12.362 12.455 12.382 12.541 12.422 12.662 12.724 12.466 12.478 12.958 12.714 12.825 13.056 12.943 12.487 12.533 13.901 12.694 12.161 12.803 12.911 12.813 12.154 12.854 12.503 12.377 11.866 12.386 12.345 12.53 12.718 12.416 12.161 12.317 13.206 13.538 13.199 12.784 12.227 13.223 13.03 12.703 12.28 13.046 13.098 13.02 13.52 13.473 12.615 12.165 12.27 12.476 12.563 12.151 12.522 12.519 13.257 12.205 13.145 12.787 12.519 13.018 13.042 13.139 12.962 13.382 12.54 12.737 12.563 12.366 12.207 12.498 12.337 12.564 13.527 12.932 12.989 12.485 12.244 13.085 13.368 12.137 12.541 12.76 12.812 12.762 12.882 12.51 12.491 12.687 12.402 12.657 12.418 12.493 12.409 12.802 12.003 12.391 14.94 12.62 12.381 12.639 13.222 12.244 12.201 12.182 12.81 11.805 12.836 12.406 13.366 12.421 12.755 12.636 12.226 12.458 13.037 12.001 12.092 12.042 12.154 12.619 12.66 12.349 12.312 13.159 12.164 12.447 12.061 12.402 12.147 12.125 12.349 12.58 12.773 12.255 13.023 12.603 12.351 12.361 12.53 12.893 12.256 12.329 14.969 12.278 12.813 12.13 12.453 12.071 12.375 12.544 12.519 12.272 12.082 12.641 12.505 12.467 12.486 12.069 12.3 12.505 12.182 11.855 12.485 12.267 12.663 15.231 12.242 12.382 12.427 12.972 12.297 12.163 12.305 12.608 12.733 13.501 12.352 13.006 13.908 12.302 12.823 12.364 12.26 12.001 12.288 12.161 12.613 12.148 12.521 12.313 12.658 11.911 12.082 12.406 12.388 13.091 12.343 12.308 12.105 12.034 12.457 12.165 12.527 12.516 12.138 12.375 12.346 12.145 12.528 12.722 12.375 12.405 12.522 12.464 13.044 12.842 12.535 13.066 12.938 108.0123814_MZ Hypotaurine Un 1.0 None None None None Hypotaurine is a product of enzyme cysteamine dioxygenase [EC 1.13.11.19] in taurine and hypotaurine metabolism pathway (KEGG). It may function as an antioxidant and a protective agent under physiological conditions (PMID 14992269). C2H7NO2S None None None 10.52 11.222 11.88 11.506 11.896 11.724 11.073 11.522 10.959 10.954 11.797 11.76 12.071 11.86 10.988 11.16 11.044 10.531 10.525 10.672 10.924 10.986 11.353 11.088 11.084 11.592 9.882 12.965 11.553 11.509 11.274 11.527 10.566 10.848 11.171 12.049 12.661 12.065 11.436 11.243 10.46 11.567 11.698 12.02 11.543 11.498 10.143 10.814 10.568 11.036 11.762 10.355 11.03 11.664 11.43 10.642 11.317 11.731 11.671 12.394 11.252 11.515 12.471 12.373 11.966 11.677 11.873 11.202 11.855 12.062 11.818 10.534 10.609 11.588 12.474 10.418 10.245 11.058 11.33 10.743 11.197 11.258 11.471 11.175 11.575 10.626 10.85 11.115 11.767 11.654 12.159 12.112 11.6 11.464 11.609 12.405 12.068 11.702 11.518 11.431 11.032 11.213 11.047 11.644 11.321 11.958 11.99 11.35 11.711 11.56 11.426 10.923 10.206 10.634 10.699 10.461 10.833 13.728 10.905 11.489 10.626 10.594 10.917 11.798 12.003 11.6 11.38 10.444 11.208 11.104 10.941 10.714 9.429 10.991 11.051 10.658 11.691 11.555 12.14 10.606 10.826 11.922 11.621 11.997 11.508 11.668 10.396 10.673 11.318 11.366 10.945 10.622 11.646 11.666 10.604 10.967 11.197 11.295 10.281 10.515 10.942 11.329 11.997 11.384 10.531 10.444 10.138 9.825 10.274 10.903 10.979 10.905 10.659 10.953 11.078 11.805 11.063 10.659 10.834 10.698 10.777 11.065 11.048 11.127 11.279 10.994 11.227 10.952 10.439 10.861 12.463 11.803 10.168 11.112 10.924 11.534 10.461 11.482 10.519 10.896 10.83 11.079 10.906 10.636 10.084 10.102 11.582 11.393 10.796 12.701 12.046 12.118 10.677 10.888 11.22 11.321 11.119 10.745 12.737 12.616 11.576 11.632 12.517 11.005 11.13 10.425 11.657 11.391 11.303 11.786 11.113 11.458 11.3 10.988 11.508 10.918 10.674 10.487 11.105 10.569 10.886 11.79 10.716 10.693 11.471 12.002 11.698 10.436 10.368 11.35 10.912 10.62 11.246 12.065 12.149 11.167 11.088 10.214 10.229 10.748 10.922 11.128 11.775 12.156 12.472 10.949 10.597 11.18 12.101 10.814 10.968 10.495 11.535 11.161 10.889 10.947 11.993 12.171 11.852 10.029 10.199 10.82 10.303 10.525 10.97 11.473 11.722 11.222 11.219 10.918 11.774 11.569 11.568 12.1 12.068 11.532 11.624 12.019 11.521 11.196 11.855 11.255 10.941 11.908 12.018 11.728 11.933 10.897 11.659 12.001 11.968 11.736 11.011 11.679 11.255 11.852 11.811 12.074 11.215 12.169 12.387 11.488 10.489 10.094 10.253 10.525 10.298 11.079 11.324 9.681 11.424 11.409 10.885 11.736 10.927 11.073 11.472 10.901 10.546 11.158 10.318 10.386 11.027 11.282 10.644 10.729 10.936 10.066 10.376 11.543 10.607 10.718 11.149 12.405 10.603 12.104 10.318 10.312 10.372 11.863 12.001 11.429 13.057 10.313 11.521 11.78 11.625 13.54 10.689 10.753 12.211 11.038 10.733 10.654 11.064 10.914 10.877 11.549 11.677 12.154 11.128 10.961 12.607 11.956 10.818 10.82 11.608 11.345 11.604 10.975 11.429 11.131 11.325 11.409 11.429 11.471 11.676 10.955 11.962 11.692 11.589 11.931 10.962 10.831 10.395 11.248 11.007 11.379 11.453 12.514 10.764 12.168 11.266 11.838 12.295 12.056 11.661 11.259 10.785 12.609 12.281 10.688 10.695 11.28 12.512 11.332 11.662 11.486 11.414 11.514 11.278 10.781 11.14 11.54 11.321 12.288 10.954 10.561 10.686 10.56 10.835 10.99 11.562 11.686 10.791 11.733 11.848 10.8 11.518 11.045 10.52 10.526 10.812 10.738 11.761 10.609 11.458 10.862 11.853 11.23 11.193 10.98 10.68 10.184 12.664 11.623 12.213 10.915 11.77 11.756 10.968 11.207 11.392 11.852 10.36 11.052 12.865 11.383 10.96 11.476 12.523 11.608 11.342 12.077 11.59 11.53 11.171 12.122 11.668 11.265 11.286 11.25 12.398 11.018 11.439 10.895 11.167 11.277 11.118 11.334 10.359 10.506 11.305 11.17 11.147 11.495 11.764 10.924 11.47 11.198 11.818 12.029 12.719 10.724 11.217 10.889 10.28 10.762 10.453 10.336 10.417 10.59 11.386 11.604 11.982 12.222 11.613 11.458 11.155 11.291 12.196 11.625 10.748 10.684 11.165 10.821 10.957 11.021 10.948 10.8 11.559 11.133 11.259 10.226 12.099 11.131 12.086 11.907 11.282 11.946 10.142 10.26 10.619 11.679 10.902 12.119 11.492 10.803 10.038 10.167 11.47 11.154 11.529 10.537 11.252 10.902 10.388 11.642 11.847 12.634 12.76 11.65 11.576 11.919 11.655 11.165 11.839 11.714 10.685 11.429 12.793 12.251 12.097 11.971 12.231 12.221 12.925 12.522 12.611 13.341 11.199 13.105 12.934 11.658 12.405 10.767 11.41 10.966 12.135 12.103 13.498 12.387 12.496 11.589 11.607 11.666 11.538 12.589 109.0294949_MZ Pyrocatechol Un 1.0 None None None None Pyrocatechol, often known as catechol or benzene-1,2-diol, is a benzenediol, with formula C6H4(OH)2. It was first prepared in 1839 by H. Reinsch by distilling catechin (the juice of Mimosa catechu). This colourless compound occurs naturally, but about 20000 tons are manufactured each year, mainly as precursors to pesticides, flavors, and fragrances. Its sulfonic acid is often present in the urine of many mammals. Small amounts of catechol occur naturally in fruits and vegetables, along with the enzyme polyphenol oxidase. Upon mixing the enzyme with the substrate and exposure to oxygen (as when a potato or apple is cut), the colorless catechol oxidizes to reddish-brown benzoquinone derivatives. The enzyme is inactivated by adding an acid, such as lemon juice, or by refrigeration. Excluding oxygen also prevents the browning reaction. Catechol melts at 28 oC and boils at 250 oC. It is employed in medicine as an expectorant. The dimethyl ether or veratrol is also used in medicine. Many other pyrocatechin derivatives have been suggested for therapeutic application. C6H6O2, Hydroquinone None None None 11.913 12.311 12.671 12.349 12.213 12.124 11.912 11.91 12.022 12.207 12.201 12.098 12.154 12.166 12.364 12.536 13.058 12.406 13.158 12.752 12.259 12.212 11.941 12.694 12.622 12.517 12.829 12.378 12.794 12.534 12.859 13.169 12.5 12.616 12.538 12.157 12.147 12.313 12.217 12.433 12.209 11.898 12.281 12.232 12.041 12.435 12.256 12.619 12.594 12.26 12.853 12.832 12.635 12.759 12.186 12.346 12.141 12.103 12.335 12.29 12.03 12.383 12.939 12.41 12.736 12.228 12.179 12.627 12.094 12.17 12.339 12.458 12.435 12.474 12.524 12.57 12.382 12.502 12.117 12.792 11.876 12.798 12.548 12.14 12.194 12.395 12.391 12.468 12.231 12.29 12.658 12.433 12.596 12.474 12.507 12.541 12.432 12.245 12.286 12.043 12.199 12.203 12.402 12.236 12.281 12.25 12.262 12.097 12.278 12.116 12.461 12.264 12.394 12.309 12.005 12.153 12.399 11.704 12.093 12.262 12.067 12.313 12.078 11.968 12.011 12.436 12.181 12.525 12.739 12.471 12.381 12.682 12.738 12.233 12.026 12.524 12.323 12.678 12.701 12.239 12.625 12.338 12.381 12.286 12.299 12.464 12.401 12.813 12.714 12.056 12.246 12.778 12.026 12.004 12.303 12.126 12.104 12.142 12.493 12.776 12.351 12.446 12.251 12.147 12.394 12.227 12.973 12.261 12.294 12.314 12.281 12.229 12.441 11.914 12.9 12.72 12.783 12.373 12.238 12.167 12.52 12.496 12.306 12.502 12.427 12.3 12.494 12.216 12.289 12.227 12.079 12.128 12.537 12.834 12.49 12.846 12.614 12.537 12.378 12.372 12.138 11.905 12.054 12.514 12.252 12.217 12.14 12.171 12.176 12.249 12.137 12.196 12.022 12.479 12.799 12.318 12.489 12.122 12.111 11.998 12.207 12.036 12.275 12.836 12.67 12.089 12.016 12.151 12.604 12.253 12.677 12.41 12.345 12.363 12.497 12.136 12.084 12.346 12.265 12.588 12.564 12.267 12.207 12.208 12.357 12.081 12.089 12.165 12.124 12.031 12.202 12.17 12.276 12.325 12.011 12.647 12.522 12.55 12.608 12.485 12.451 12.222 12.001 12.19 12.039 12.043 12.243 13.095 12.34 12.246 12.423 12.053 12.07 12.857 12.488 12.136 11.907 11.832 12.096 12.171 12.336 12.329 12.029 12.426 12.342 12.676 12.211 12.737 12.404 12.585 12.559 12.82 12.122 12.502 12.557 12.011 12.284 12.284 12.54 12.108 12.386 12.352 12.38 12.707 12.788 12.394 12.62 12.699 13.017 12.494 12.423 12.262 12.367 12.328 12.288 12.008 12.163 11.93 12.202 12.301 11.917 12.061 12.171 12.261 12.237 12.219 12.292 12.186 12.039 12.72 12.558 12.368 12.337 12.389 12.91 12.863 12.165 12.331 12.544 12.696 13.042 11.963 12.313 12.365 12.819 12.102 12.102 12.195 12.09 12.553 12.299 12.279 12.617 11.753 11.976 11.707 12.046 11.948 12.942 12.484 12.338 12.066 12.546 12.56 12.205 11.942 13.442 11.978 12.249 12.057 12.454 12.341 12.148 12.308 12.094 12.422 12.567 12.751 12.815 13.247 12.422 12.083 12.071 12.545 12.29 12.314 12.309 12.416 11.99 12.067 12.089 12.161 12.438 11.885 11.912 12.079 12.415 11.929 12.247 12.272 12.098 11.949 12.507 12.073 12.179 12.166 12.449 12.137 11.648 12.62 12.551 12.285 12.414 12.177 12.296 12.024 12.246 12.268 12.47 12.026 12.093 12.142 12.174 11.964 12.117 12.155 12.178 12.258 12.425 11.875 12.157 12.047 12.089 11.729 11.902 12.001 12.106 12.158 12.171 12.237 12.593 12.437 12.525 12.582 12.001 12.025 12.183 12.534 12.534 12.961 12.758 12.214 12.291 12.245 12.322 12.554 11.937 12.609 12.191 12.076 12.295 12.259 12.361 12.488 12.44 12.782 12.302 11.991 12.168 12.206 12.174 11.989 12.054 12.275 12.166 12.269 13.05 12.097 12.406 12.146 12.17 11.875 12.32 12.037 12.217 11.877 12.104 12.42 12.409 12.471 12.12 12.012 12.076 12.447 12.597 12.193 12.41 12.494 12.162 12.123 12.602 12.283 13.187 12.4 12.322 12.056 12.483 13.148 12.188 11.825 13.054 13.289 12.235 11.956 12.348 12.247 12.299 12.312 12.426 12.375 12.485 12.073 12.704 12.089 12.417 12.055 12.091 11.977 12.058 12.155 12.234 12.737 12.911 12.209 12.34 12.465 12.613 12.174 12.075 12.142 12.355 12.186 11.844 12.81 13.138 13.216 13.293 12.873 12.181 12.844 12.597 12.568 12.238 12.308 12.734 12.208 12.793 12.177 12.555 12.81 12.147 12.022 12.78 12.176 12.163 12.405 11.985 12.373 12.455 12.06 12.552 12.442 12.783 12.061 12.171 12.539 12.448 12.558 12.853 12.277 12.527 12.228 12.016 12.422 12.508 12.014 11.909 12.267 12.745 12.341 12.646 12.529 12.588 12.563 12.353 12.699 12.062 12.353 12.208 12.415 12.337 12.431 12.393 12.278 12.269 12.313 12.188 12.244 109.0405562_MZ Imidazole-4-acetaldehyde Un 1.0 None None None None Imidazole-4-acetaldehyde is a naturally occurring aldehyde metabolite of histamine formed by the action of histaminase (E.C. 1.4.3.6), and can be synthesized by oxidation of histidine. Aldehyde dehydrogenase (EC 1.2.1.3) is the only enzyme in the human liver capable of catalyzing dehydrogenation of aldehydes arising via monoamine, diamine, and plasma amine oxidases. NAD-linked dehydrogenation of short chain aliphatic aldehydes has been found in virtually every organ of the mammalian body. Imidazole-4-acetaldehyde is a good substrate for all aldehyde dehydrogenase isozymes. Experimentally, the prebiotic formation of histidine has been accomplished by the reaction of erythrose with formamidine followed by a Strecker synthesis. Imidazole-4-acetaldehyde could have been converted to histidine on the primitive earth by a Strecker synthesis, and several prebiotic reactions could convert imidazole-4-glycol and imidazole-4-ethanol to imidazole-4-acetaldehyde. (PMID: 2071588, 2957640, 11536478). C5H6N2O None None None 12.873 13.088 12.809 13.422 13.275 12.693 13.451 13.229 13.415 12.969 13.306 13.039 13.532 13.364 13.456 13.403 13.162 13.112 12.919 12.818 12.991 13.227 12.973 13.295 13.154 13.02 12.853 13.272 13.16 12.853 13.212 13.131 13.315 13.232 13.135 12.868 13.332 13.243 13.038 13.215 12.999 13.292 13.524 13.319 12.557 13.118 12.633 13.154 13.198 13.075 13.126 13.146 13.238 13.133 13.197 12.897 13.105 13.666 13.238 13.142 13.298 13.04 13.372 13.217 13.145 13.13 12.79 13.673 13.629 13.241 12.929 13.095 13.102 13.053 12.868 13.372 13.111 13.426 13.082 13.108 13.602 13.268 13.139 13.166 12.894 13.285 13.196 13.097 12.891 12.774 13.3 12.976 12.71 13.067 12.915 13.08 13.213 12.872 13.119 13.381 13.284 13.218 13.114 12.764 13.315 13.138 13.121 13.102 13.283 13.386 13.6 13.03 13.366 12.752 13.564 13.232 12.958 12.954 13.233 13.101 13.094 13.285 12.938 13.254 13.213 12.882 12.801 13.109 13.244 13.395 13.204 13.319 12.934 13.579 13.354 13.263 13.553 12.75 12.716 13.53 13.062 13.174 12.969 13.188 13.149 13.005 13.376 13.269 13.223 13.146 13.305 12.967 13.348 13.32 12.969 13.24 13.417 13.24 13.403 13.092 13.261 13.325 13.215 13.071 13.106 13.47 13.127 13.14 12.976 13.169 13.138 13.501 13.396 13.273 13.031 12.975 13.12 13.1 13.305 13.453 12.934 13.146 13.376 12.898 13.143 12.809 13.338 13.127 12.8 13.143 13.285 13.041 13.314 13.08 12.901 12.831 13.026 12.947 13.174 13.102 13.241 13.264 13.354 13.264 13.407 13.042 13.287 13.286 13.31 13.113 13.428 13.525 13.355 13.213 13.201 13.439 12.995 13.307 13.125 12.999 12.874 12.959 13.432 13.366 13.361 13.035 13.041 12.99 13.222 13.185 12.833 12.894 13.391 13.17 13.062 12.483 13.465 13.21 13.434 13.513 13.049 13.088 13.205 12.838 13.167 12.914 13.266 13.119 13.064 12.969 13.038 13.041 13.417 13.227 13.322 13.367 13.223 12.93 13.36 12.7 13.455 12.929 13.178 13.032 12.878 13.366 13.373 13.435 13.393 13.315 13.148 13.371 12.714 13.358 12.852 13.331 13.118 13.368 13.189 13.278 13.362 13.029 13.29 13.235 13.539 13.461 13.196 13.389 13.191 13.224 13.357 13.513 12.899 13.096 13.54 13.428 13.231 13.649 13.327 13.228 12.702 13.189 13.067 13.343 13.634 13.32 13.43 12.886 13.302 13.387 13.076 13.262 13.134 13.314 13.241 13.393 13.452 13.293 13.384 13.031 13.026 13.274 13.055 13.24 12.886 13.408 13.165 13.518 13.394 12.617 13.616 13.245 13.51 13.298 13.388 12.961 13.157 13.15 13.36 13.247 13.078 13.301 13.222 13.263 13.256 13.493 13.492 13.369 13.585 13.12 13.077 12.831 12.757 13.009 13.248 13.084 13.27 12.981 12.623 13.14 13.068 13.063 12.759 13.352 13.083 13.31 13.183 12.965 13.232 13.449 12.991 13.28 13.436 13.482 13.657 13.311 13.021 13.203 13.201 13.304 13.094 13.081 13.035 13.212 13.24 13.357 13.315 13.333 13.149 13.162 12.741 12.66 13.264 12.996 12.941 13.096 13.643 12.944 13.304 13.624 13.225 13.301 12.914 13.279 13.093 13.216 13.437 13.422 13.039 13.271 13.071 13.097 12.824 13.217 13.008 13.215 13.141 13.319 12.964 13.564 12.942 13.225 13.276 13.072 13.046 13.134 13.011 13.213 13.042 13.205 13.505 13.094 13.416 13.477 13.28 13.378 13.275 12.914 13.44 13.329 12.854 12.702 13.005 13.265 13.069 13.173 13.24 12.943 13.165 13.342 13.313 12.859 13.222 13.331 12.991 13.034 13.347 13.324 13.137 13.093 13.209 13.091 13.021 13.048 13.367 13.247 13.109 13.088 13.281 13.143 12.88 13.051 13.459 13.372 13.416 13.383 13.109 13.115 12.694 13.143 13.283 13.372 13.247 13.031 13.149 13.572 13.109 13.169 13.219 13.574 13.332 13.041 13.141 13.377 12.741 12.896 13.463 13.265 13.048 13.217 13.27 12.944 12.904 13.167 13.145 13.343 13.427 13.097 13.146 13.364 13.446 13.111 13.112 13.343 13.488 13.43 13.215 13.397 13.464 13.479 13.566 12.892 13.426 13.361 13.171 13.238 13.537 13.536 13.183 13.59 13.402 12.813 13.155 13.315 13.108 13.289 13.229 12.939 13.108 13.245 13.324 13.562 13.192 13.522 12.959 13.143 13.142 13.131 13.404 13.317 13.128 13.197 13.146 13.313 13.232 13.354 13.246 13.253 13.407 13.324 13.21 13.501 13.674 13.257 13.317 13.423 13.104 13.512 13.127 13.428 13.426 13.323 13.389 13.611 13.474 13.509 13.611 13.279 13.315 12.884 13.143 13.855 13.432 13.169 13.331 13.51 13.617 13.386 13.458 13.413 13.234 13.261 13.402 13.513 13.144 13.252 13.415 13.562 13.552 13.401 13.388 13.336 13.625 13.214 13.453 12.747 12.965 13.141 111.0198218_MZ Uracil Un 1.0 None None None None Uracil is a common naturally occurring pyrimidine found in RNA, it base pairs with adenine and is replaced by thymine in DNA. Methylation of uracil produces thymine. Uracil's use in the body is to help carry out the synthesis of many enzymes necessary for cell function through bonding with riboses and phosphates. Uracil serves as allosteric regulator and coenzyme for many important biochemical reactions. UDP and UTP regulate CPSase II activity in animals. UDP-glucose regulates the conversion of glucose to galactose in the liver and other tissues in the process of carbohydrate metabolism. Uracil is also involved in the biosynthesis of polysaccharides and the transportation of sugars containing aldehydes. C4H4N2O2 None None None 14.757 14.468 14.633 14.453 14.849 14.075 15.008 14.566 14.448 14.19 14.35 14.794 14.597 14.598 14.599 14.981 14.724 14.508 14.483 14.926 14.81 14.896 14.908 14.924 14.389 14.476 14.761 14.752 14.713 14.615 14.194 14.144 14.098 14.024 14.497 14.173 14.441 15.222 14.777 14.916 14.506 14.797 14.289 14.696 14.265 14.417 14.112 14.343 14.738 14.758 14.568 14.409 14.085 14.56 14.258 15.075 14.662 14.525 14.526 14.686 14.674 14.344 14.4 14.701 15.098 14.447 14.673 14.714 14.544 14.843 15.148 14.391 14.795 14.32 14.629 14.611 14.139 14.223 14.084 14.29 15.192 14.85 15.021 14.476 14.754 14.624 14.944 14.723 14.792 14.74 14.678 14.666 14.853 14.332 15.038 14.558 14.183 14.066 14.647 14.647 14.829 14.492 14.939 15.464 14.332 14.307 14.074 14.787 14.561 14.753 14.126 15.594 14.87 14.48 15.035 14.884 14.622 14.511 14.716 15.041 14.733 14.566 14.863 14.714 14.369 15.648 15.64 14.462 14.332 14.86 14.796 14.21 14.737 14.841 14.631 14.824 14.458 15.779 15.937 14.47 14.416 14.743 15.276 14.424 14.932 14.626 14.699 14.537 14.496 14.939 14.595 14.994 14.601 14.605 14.63 14.916 14.335 14.177 14.794 14.61 15.049 14.778 14.406 14.28 14.6 14.589 14.666 14.488 14.287 14.381 14.808 14.593 14.668 14.917 14.56 14.845 14.339 14.56 14.686 14.712 14.511 14.728 14.7 14.682 14.906 15.175 14.249 14.643 14.887 14.858 14.337 14.183 14.903 14.79 14.803 14.648 14.321 14.689 15.376 14.564 14.723 14.704 14.566 14.653 14.746 14.619 14.424 14.241 14.541 14.025 14.465 14.61 14.479 14.251 14.371 14.715 14.458 14.962 14.476 14.729 15.559 15.751 15.064 13.906 14.527 14.557 15.622 15.602 14.232 14.523 14.548 14.607 14.483 14.526 14.172 14.96 14.261 14.057 14.545 14.566 14.452 14.754 14.673 14.589 14.542 14.613 15.045 14.675 14.624 14.831 14.932 14.761 14.611 14.564 14.914 14.437 14.286 14.711 14.617 14.365 14.586 14.386 14.86 14.419 14.625 14.295 14.63 14.884 15.002 14.294 14.714 14.614 14.628 14.303 14.848 14.936 14.989 14.79 14.485 14.487 14.838 14.782 14.592 15.542 14.543 15.172 14.712 15.451 14.48 14.694 14.941 14.324 14.307 14.96 14.26 14.597 14.502 14.531 14.475 14.514 15.521 15.08 15.114 14.301 14.632 14.75 14.374 14.432 14.238 14.906 14.55 14.559 14.69 14.783 14.684 14.927 14.869 15.073 14.903 14.866 14.536 14.702 14.602 14.464 14.452 14.459 15.098 14.439 14.447 14.373 14.704 14.658 14.352 14.55 14.21 14.479 14.991 15.03 14.534 14.618 14.884 14.361 14.093 14.375 14.371 14.673 14.766 14.708 14.938 14.8 15.705 14.153 14.182 14.297 14.156 14.286 14.564 14.815 14.561 14.94 14.981 14.617 14.788 14.358 14.338 14.914 14.887 14.943 14.503 14.201 15.019 14.481 14.114 14.394 14.99 14.486 14.589 14.538 14.418 14.271 14.558 14.785 14.379 14.697 14.577 14.585 14.41 14.481 14.192 14.626 14.975 14.381 15.036 14.663 14.668 14.389 14.916 14.726 14.915 14.346 14.548 14.447 14.39 14.739 14.673 14.731 14.576 14.696 14.645 14.495 15.483 14.808 14.671 14.83 14.791 14.617 14.9 14.938 14.987 14.934 14.788 14.313 14.841 14.741 14.425 14.17 15.002 14.456 14.94 14.661 14.083 14.364 14.275 14.851 14.355 14.549 14.307 14.288 14.496 14.455 14.535 15.05 14.214 14.007 15.018 14.268 15.411 14.814 14.906 14.206 14.45 15.286 14.751 14.882 14.942 15.22 14.929 15.149 14.171 14.616 14.889 14.768 14.672 14.835 14.438 14.782 15.099 15.545 14.788 14.96 14.8 14.629 14.931 14.921 14.382 14.745 14.658 14.933 15.184 14.879 14.693 14.584 14.629 14.881 14.827 14.212 14.766 13.965 14.392 14.821 14.495 14.682 14.621 14.398 14.057 14.808 14.281 14.301 14.527 14.66 14.753 14.591 14.548 15.034 15.302 14.449 14.891 14.326 14.574 14.742 14.988 14.743 15.074 14.79 14.649 14.893 14.304 14.524 14.694 14.894 14.507 14.989 14.717 14.851 14.597 14.46 14.818 14.481 14.769 14.362 14.272 15.149 14.61 14.761 14.499 14.668 14.992 14.74 14.512 14.317 14.83 14.067 14.275 14.666 15.167 14.598 14.447 14.556 14.456 15.055 14.888 14.73 14.458 14.361 14.478 14.713 14.657 14.466 14.931 14.985 14.636 14.793 14.621 14.413 14.588 14.239 15.696 13.99 14.125 14.33 14.197 14.491 14.514 14.335 14.358 14.269 14.344 14.693 14.697 14.38 14.529 14.351 14.584 14.409 14.22 14.394 14.596 14.281 14.628 14.247 14.412 14.803 14.698 14.379 14.507 14.59 14.695 14.389 14.782 14.87 14.65 14.368 14.244 14.726 14.526 14.692 15.565 15.121 112.0402497_MZ Pyrroline carboxylic acid Un 1.0 None None None None 1-Pyrroline-5-carboxylic acid is an enamine or an imino acid that forms on spontaneous dehydration of L-glutamate γ-semialdehyde in aqueous solutions. The stereoisomer (S)-1-Pyrroline-5-carboxylate is an intermediate in glutamate metabolism, in arginine degradation and in proline biosynthesis and degradation and it can be converted to or be formed from the three amino acids L-glutamate, L-ornithine and L-proline. In particular, it is synthesized with the oxidation of proline by pyrroline-5-carboxylate reductase 1 (EC 1.5.1.2, PYCR1) or by proline dehydrogenase (EC 1.5.99.8, PRODH) and it is hydrolyzed to L-glutamate by delta-1-pyrroline-5-carboxylate dehydrogenase (EC 1.5.1.12, ALDH4A1). It is also one of the few metabolites that can be a precursor to other metabolites of both the urea cycle and the tricarboxylic acid (TCA) cycle. C5H7NO2 None None None 11.631 12.064 11.619 12.223 11.957 11.587 11.865 12.072 11.9 11.733 12.046 11.746 12.124 12.055 12.078 12.174 11.671 11.698 11.73 11.834 11.906 11.73 11.467 11.893 11.922 11.712 12.004 12.416 11.879 11.853 11.895 11.932 11.718 11.904 11.956 11.776 12.225 12.521 11.896 11.95 11.722 12.089 12.211 12.289 12.316 11.824 11.63 11.649 12.072 12.101 12.001 11.967 11.835 12.104 11.96 11.739 12.128 12.177 11.927 12.017 12.259 11.944 12.517 11.646 12.211 11.611 11.699 12.01 12.09 12.254 12.096 11.873 12.14 11.903 11.912 11.894 11.678 11.502 11.717 11.773 12.124 11.929 11.54 11.799 11.449 11.98 11.717 11.68 11.551 11.727 11.814 11.682 12.015 12.051 12.228 11.608 11.913 11.921 11.999 11.855 12.28 12.237 12.088 11.901 11.928 12.04 11.971 11.722 11.868 11.785 12.313 12.694 11.731 11.664 12.313 12.2 11.534 11.677 11.651 12.14 11.562 11.764 12.072 11.853 11.99 12.054 11.89 11.539 11.727 11.573 11.735 11.78 11.475 11.907 11.828 11.711 11.863 11.908 12.377 12.116 11.922 12.301 11.865 12.253 11.806 11.876 12.197 11.805 11.734 11.824 12.147 12.023 11.908 12.04 11.811 11.615 11.975 11.897 11.71 11.664 12.033 12.169 12.061 12.094 11.976 11.976 11.634 11.595 11.74 12.102 11.963 12.087 12.099 11.949 11.979 12.162 11.795 11.508 12.045 11.93 11.792 11.652 11.76 11.788 11.739 11.813 12.01 12.038 11.766 11.885 11.856 11.956 12.11 11.983 11.965 11.895 11.833 12.121 11.988 11.697 11.887 11.769 11.859 11.827 12.017 11.9 12.302 11.771 11.954 11.665 11.912 12.054 11.642 11.86 11.906 11.943 11.568 11.776 12.125 12.099 12.124 12.097 11.894 12.048 11.895 12.28 12.398 12.473 11.762 11.512 11.516 11.87 11.852 11.714 11.905 11.824 11.812 12.118 11.902 12.35 11.831 11.748 11.501 11.697 11.924 12.158 11.894 11.864 11.792 11.609 11.903 11.991 11.945 12.33 12.292 11.542 11.762 11.482 12.056 11.895 11.928 11.665 12.324 11.79 11.773 12.004 11.721 12.167 12.435 11.773 11.774 12.025 12.309 11.864 11.829 11.557 12.244 12.236 12.108 11.899 11.954 12.036 11.749 11.783 11.707 12.535 11.905 12.252 11.783 11.785 12.005 12.224 11.932 12.117 11.714 12.083 11.728 12.314 12.256 11.962 11.579 12.013 12.125 11.876 12.184 12.093 12.145 11.939 11.876 11.753 12.167 12.159 11.905 11.853 11.877 12.18 12.172 11.55 11.794 12.034 11.867 11.805 12.114 12.154 11.793 12.252 12.152 12.481 11.956 11.641 12.421 12.251 11.868 11.856 11.781 11.852 11.963 12.395 11.801 12.083 11.865 11.83 12.19 11.983 11.972 11.78 11.942 11.817 12.018 12.306 12.322 11.428 11.934 11.568 11.648 11.645 12.083 11.718 12.162 11.878 11.841 11.926 11.687 11.843 11.832 11.901 11.567 11.979 11.897 11.794 11.829 11.944 11.85 11.975 12.108 11.765 11.825 11.86 12.077 11.904 12.047 11.682 11.68 11.842 12.171 11.823 11.736 11.926 12.018 12.026 11.676 11.633 12.019 11.734 11.992 11.688 12.005 11.719 11.948 12.115 11.812 12.077 11.728 11.726 11.69 11.917 11.683 11.927 11.595 11.947 12.992 11.97 11.852 12.188 11.85 12.008 11.882 11.728 12.253 12.175 11.899 11.721 12.127 11.704 11.765 11.657 11.94 11.863 11.823 11.796 12.299 11.735 11.969 11.475 11.802 11.881 11.847 11.801 11.902 12.054 12.06 11.656 12.103 12.003 11.769 11.854 12.391 11.896 11.422 11.726 11.819 11.699 11.806 11.961 11.694 11.979 12.169 11.849 11.729 11.72 11.924 11.553 11.61 11.587 12.495 12.185 11.929 12.118 12.305 12.035 11.729 11.94 11.617 11.837 11.713 12.166 12.25 12.169 11.51 11.605 12.07 12.204 11.968 12.197 11.962 11.765 11.978 11.64 11.537 12.171 12.103 11.713 12.039 11.756 11.515 11.888 11.8 11.868 11.718 11.94 12.049 11.826 11.502 12.0 12.376 12.061 12.148 11.858 12.162 11.97 12.144 12.197 12.095 11.891 12.077 12.23 11.838 11.849 11.763 12.061 11.97 11.53 11.756 12.231 12.15 12.045 11.919 12.11 11.661 12.084 11.944 11.557 11.887 11.877 12.065 11.528 12.104 11.981 12.057 12.056 12.204 12.353 11.759 11.972 12.06 11.951 11.793 11.995 12.257 12.166 11.723 11.685 11.816 12.147 11.625 12.148 12.305 11.885 11.818 11.946 12.363 11.801 11.959 11.568 12.12 12.216 12.357 11.784 12.025 12.209 12.088 11.731 12.146 12.074 12.008 11.941 12.119 12.102 11.881 11.911 12.105 12.314 12.076 11.824 11.887 12.224 12.304 12.0 12.174 11.97 12.224 12.241 12.38 12.088 11.949 12.269 12.287 12.09 12.325 12.291 12.283 11.893 12.063 12.084 12.206 11.594 12.197 12.261 113.0354000_MZ Dihydrouracil Un 1.0 None None None None C4H6N2O2 None None None 12.624 13.096 13.136 13.098 13.151 12.609 13.163 13.056 13.19 12.976 13.055 12.987 13.48 13.401 13.425 13.33 13.08 13.103 13.117 13.064 13.233 12.952 12.887 12.765 13.178 13.028 13.232 13.215 13.128 12.943 13.052 13.08 13.17 13.006 13.355 13.191 13.507 13.476 13.02 13.426 13.1 13.18 13.35 13.502 13.137 13.153 12.82 13.2 13.184 13.158 13.249 13.039 12.981 13.284 13.157 13.185 13.142 13.269 13.127 13.253 13.313 13.09 13.404 13.16 13.323 13.134 13.145 13.156 13.166 13.165 13.05 12.959 12.963 12.901 13.025 13.071 12.834 12.847 12.938 13.126 13.607 13.249 13.008 13.098 13.071 13.053 13.277 13.03 12.887 12.899 13.066 12.853 13.128 13.111 12.549 13.211 13.202 12.774 13.21 13.028 13.308 13.076 13.076 13.298 13.21 13.103 13.0 13.262 13.092 13.382 13.271 12.879 13.178 12.943 13.356 13.081 13.146 12.913 12.933 13.45 13.0 13.13 12.93 13.378 13.348 14.342 14.278 12.326 13.085 12.775 12.926 13.084 12.661 13.238 13.141 13.08 13.261 14.05 14.283 12.904 13.178 13.482 12.878 13.165 12.926 12.869 13.027 12.718 12.897 13.094 13.038 12.929 13.134 13.092 12.828 13.122 13.271 13.078 13.094 12.944 13.327 13.342 13.452 13.477 12.966 12.884 13.207 12.968 12.863 13.191 13.242 13.554 13.35 13.112 13.145 13.1 13.076 13.112 13.11 13.012 13.117 13.099 12.938 12.81 12.923 12.692 13.356 13.206 13.016 13.194 13.293 13.293 12.831 13.096 13.063 13.223 12.705 12.951 12.992 12.825 13.212 13.029 13.329 13.264 12.959 13.077 13.22 13.317 13.152 13.111 13.302 13.456 13.182 13.241 12.905 13.168 13.088 13.27 13.254 13.308 14.448 14.362 13.245 13.436 13.111 13.248 14.389 14.306 12.926 12.713 12.966 12.886 13.267 12.879 13.913 12.799 13.08 13.476 13.392 13.139 13.092 13.142 13.067 12.94 13.074 13.189 13.173 12.866 12.591 13.16 13.061 13.139 13.032 13.588 13.316 13.183 12.934 12.853 13.134 12.836 13.216 12.779 13.128 13.144 13.184 13.022 13.191 13.247 13.431 13.023 13.329 12.954 13.366 13.121 13.092 12.97 13.33 13.417 13.206 13.023 13.132 13.302 13.126 12.988 13.187 13.435 12.978 13.098 13.054 13.163 13.325 13.045 12.8 13.124 13.143 13.116 13.093 13.42 13.141 13.171 12.961 12.83 12.841 13.148 13.217 13.197 13.163 12.905 12.884 13.312 13.465 13.207 12.984 13.159 13.03 13.226 13.313 13.247 12.919 13.289 13.111 13.292 12.992 13.402 13.059 13.791 13.843 13.372 13.137 12.608 13.653 13.509 12.904 13.044 12.976 12.702 13.147 12.743 13.13 13.109 13.041 13.215 13.602 13.096 13.211 12.937 13.309 13.046 12.963 13.329 13.411 13.225 13.534 12.844 13.409 13.323 13.224 13.007 12.85 13.203 13.441 13.004 12.974 12.912 13.079 13.233 13.183 12.92 12.989 13.099 13.057 13.106 12.988 13.091 13.024 13.118 12.914 13.125 13.152 13.303 13.283 13.113 13.198 13.508 13.401 12.888 13.36 13.056 13.135 13.635 12.776 12.8 13.262 12.917 13.06 12.877 13.197 13.078 13.691 13.414 13.472 12.9 12.656 13.067 12.898 12.962 13.564 13.321 13.142 13.196 12.77 13.454 12.912 12.998 13.023 13.057 13.377 13.247 12.851 13.497 13.228 13.042 13.156 12.899 13.107 13.015 13.311 13.516 12.874 12.819 13.585 13.105 13.102 12.975 13.261 13.213 12.779 12.758 13.061 13.076 13.03 12.881 13.473 13.36 13.059 13.284 13.436 13.099 12.999 13.149 13.166 13.253 13.127 13.182 12.903 13.034 13.191 13.043 13.015 13.15 13.311 13.301 12.657 12.664 13.484 13.254 13.471 12.764 13.2 12.886 13.146 13.121 13.323 13.252 12.837 13.031 13.248 12.861 12.95 13.07 13.197 13.148 13.504 12.871 13.286 13.054 13.496 13.268 12.848 13.28 12.957 13.12 12.956 12.819 12.605 13.145 13.302 13.314 13.335 13.221 12.84 12.821 12.929 13.227 13.129 13.173 13.37 13.01 13.442 13.072 13.096 13.189 13.178 12.834 13.008 13.104 12.868 13.191 12.949 13.306 13.025 12.875 13.347 13.29 13.247 13.146 13.593 13.169 12.949 13.216 13.338 13.102 12.987 13.427 13.397 13.059 13.368 13.095 13.218 13.186 13.539 13.265 13.031 13.008 13.276 13.268 13.093 13.231 13.821 13.477 12.948 12.974 13.259 13.196 12.94 13.431 13.269 12.963 13.309 12.895 13.208 13.094 13.209 13.123 12.956 13.195 12.825 13.211 12.898 13.14 13.234 12.726 13.334 13.055 13.154 13.048 13.285 13.27 12.935 12.72 13.098 13.549 13.521 13.029 12.992 13.345 13.229 13.04 13.568 13.385 13.207 13.501 13.517 13.521 13.331 12.967 13.354 13.283 13.343 13.409 13.297 13.25 13.355 12.724 13.171 12.682 13.446 13.217 114.0561021_MZ L-Proline Un 1.0 None None None None L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. C5H9NO2, Acetamidopropanal None None None 14.66 15.219 15.269 15.091 15.34 15.791 14.718 14.589 14.973 15.417 14.95 14.78 15.681 15.294 15.057 15.046 15.235 15.177 15.142 15.248 15.315 14.951 14.884 15.936 15.764 15.693 15.293 15.559 14.968 14.926 15.382 15.443 14.717 14.44 15.251 15.295 15.252 16.836 14.809 15.03 14.837 14.53 14.971 15.516 15.165 15.459 15.336 14.544 15.218 14.903 15.784 15.224 15.443 15.33 15.015 15.082 14.39 15.154 15.008 15.296 15.186 15.149 15.609 14.823 15.673 14.9 14.77 15.392 14.822 15.022 15.124 15.251 15.722 15.539 16.35 14.853 14.675 14.894 14.912 15.337 15.339 15.333 14.653 14.912 14.721 14.907 15.145 15.082 14.606 14.66 14.885 14.755 14.982 15.306 15.961 15.05 15.009 14.8 14.778 15.088 15.157 15.01 14.88 14.809 15.15 15.26 15.594 14.951 15.15 14.889 15.247 17.265 14.793 14.796 14.99 14.712 15.151 15.911 14.923 15.466 14.707 14.924 14.515 16.858 16.422 16.291 16.581 14.711 15.353 14.771 15.045 15.127 14.618 15.027 14.479 15.009 14.857 15.9 16.3 14.852 15.512 15.427 15.085 15.772 14.94 14.987 14.911 14.964 14.95 14.759 14.744 15.512 15.095 15.367 15.054 14.884 15.115 15.194 14.704 15.229 15.816 15.358 15.578 15.178 15.176 15.047 15.109 14.684 14.797 14.955 15.149 15.392 15.343 14.687 15.55 15.26 15.305 15.05 14.869 15.125 15.228 14.986 15.041 14.814 14.802 15.993 15.28 15.033 15.11 14.743 16.013 15.778 15.447 15.512 15.046 15.112 15.129 15.557 15.913 14.851 14.988 14.634 14.873 15.087 15.154 14.846 15.164 14.737 14.91 15.046 14.952 15.162 15.055 15.298 15.37 14.879 14.657 15.308 15.178 15.291 16.367 16.401 14.872 14.7 14.734 14.893 16.209 16.27 15.12 14.688 15.309 15.001 15.025 14.923 14.49 14.914 14.831 14.522 15.396 15.11 14.894 14.88 14.831 14.901 15.105 14.909 15.236 14.945 14.939 14.643 15.407 15.156 15.074 16.036 15.29 15.501 14.868 14.865 15.271 14.995 15.456 14.659 15.401 15.98 15.384 14.892 14.593 15.46 15.355 14.785 15.085 14.717 14.864 15.301 15.228 14.89 15.344 15.485 16.267 14.858 15.03 15.644 15.173 15.316 15.035 15.999 15.012 16.343 14.978 15.039 15.063 15.34 14.864 15.261 14.944 14.864 15.132 15.129 15.189 15.124 15.054 14.964 14.847 14.816 15.158 15.114 15.114 14.93 15.032 15.233 15.068 15.527 15.003 15.315 15.128 15.407 15.35 14.953 14.855 15.202 14.781 14.98 15.019 14.949 14.564 14.718 15.689 15.127 14.95 15.024 15.557 15.238 14.803 15.251 15.321 14.973 15.075 15.072 14.824 14.877 14.669 14.377 14.58 14.907 15.052 14.606 14.828 15.172 14.812 15.387 16.832 14.717 15.411 15.402 14.488 15.392 15.086 14.61 14.958 15.359 15.672 14.979 15.596 15.155 15.066 14.908 15.066 15.232 14.976 14.838 15.653 15.206 15.043 14.887 14.755 14.935 14.827 15.429 15.564 15.378 14.899 14.884 15.092 15.265 15.409 14.916 15.184 14.954 14.712 15.04 14.537 14.711 15.095 14.557 14.67 14.624 15.169 14.671 15.502 15.063 15.079 15.307 14.85 14.582 14.672 14.822 15.246 15.16 14.938 16.107 15.367 15.257 14.914 15.023 15.131 14.732 14.943 15.055 15.881 15.351 14.86 14.887 15.597 14.699 14.825 14.729 15.563 14.544 15.433 14.746 14.828 14.737 14.549 14.845 14.855 15.412 14.574 14.679 14.866 14.952 15.546 14.937 15.342 15.113 15.065 15.497 16.228 15.436 14.447 15.176 14.941 14.79 15.039 15.03 15.165 15.437 14.763 15.288 15.097 14.773 15.306 14.76 14.77 14.677 15.494 15.241 15.468 16.651 15.485 16.297 14.844 14.855 15.131 14.961 14.895 15.344 15.525 14.898 15.33 14.916 15.345 14.805 15.184 15.833 15.106 14.803 15.407 15.058 15.13 15.235 15.043 14.983 14.636 14.936 15.038 16.409 14.453 15.263 15.13 14.902 14.878 14.684 15.73 15.193 16.594 14.916 15.851 15.327 15.784 14.607 15.216 15.887 15.469 14.725 14.913 15.104 14.919 15.108 15.028 15.121 14.977 14.735 14.961 15.246 15.711 15.552 15.458 15.228 15.095 15.588 15.775 15.77 15.09 15.528 15.321 14.868 14.921 14.844 14.96 14.897 15.294 14.426 15.071 14.979 15.078 15.724 15.332 15.325 15.067 15.513 14.693 14.851 14.784 15.453 15.012 15.465 15.967 15.158 15.192 15.194 15.011 14.969 15.177 14.943 14.746 15.507 14.325 15.081 14.888 15.179 15.443 14.586 15.375 14.923 14.629 14.945 15.118 15.311 14.957 15.066 15.659 15.485 15.26 15.424 15.237 15.384 14.913 14.882 15.505 15.427 16.16 15.538 15.404 15.425 15.603 15.384 15.148 15.116 15.306 15.922 15.957 14.896 15.306 14.867 15.029 14.919 15.596 16.07 115.0036897_MZ Fumaric acid Un 1.0 None None None None Fumaric acid is a dicarboxylic acid. It is a precursor to L-malate in the Krebs tricarboxylic acid (TCA) cycle. It is formed by the oxidation of succinic acid by succinate dehydrogenase. Fumarate is converted by the enzyme fumarase to malate. Fumaric acid has recently been identified as an oncometabolite or an endogenous, cancer causing metabolite. High levels of this organic acid can be found in tumors or biofluids surrounding tumors. Its oncogenic action appears to due to its ability to inhibit prolyl hydroxylase-containing enzymes. In many tumours, oxygen availability becomes limited (hypoxia) very quickly due to rapid cell proliferation and limited blood vessel growth. The major regulator of the response to hypoxia is the HIF transcription factor (HIF-alpha). Under normal oxygen levels, protein levels of HIF-alpha are very low due to constant degradation, mediated by a series of post-translational modification events catalyzed by the prolyl hydroxylase domain-containing enzymes PHD1, 2 and 3, (also known as EglN2, 1 and 3) that hydroxylate HIF-alpha and lead to its degradation. All three of the PHD enzymes are inhibited by fumarate. C4H4O4, Maleic acid None None None 13.593 14.594 14.061 14.773 14.935 15.758 15.255 14.891 15.764 14.147 14.754 14.557 15.039 15.437 15.007 15.427 14.613 14.181 14.419 14.52 15.478 15.395 15.058 14.792 14.831 14.563 14.22 15.494 14.55 13.517 14.999 14.841 15.292 15.297 14.847 14.831 14.922 15.54 15.547 15.389 14.725 15.141 15.648 15.465 15.071 14.944 13.424 14.513 14.702 14.906 14.772 14.268 13.847 14.795 15.338 13.804 15.489 15.457 15.714 15.674 15.259 15.438 15.054 14.008 14.354 14.311 14.477 15.065 15.338 15.392 14.145 14.444 14.665 14.954 14.998 14.502 14.209 14.211 15.395 14.037 16.018 14.554 14.541 14.955 14.35 14.571 15.062 14.564 14.828 14.804 14.466 14.797 14.442 15.008 15.099 14.092 14.345 14.931 15.463 14.991 15.357 15.679 15.278 14.307 15.624 15.338 15.499 14.275 15.391 14.96 15.606 14.899 14.795 15.179 15.426 14.61 14.239 14.886 15.936 15.399 15.114 15.383 15.711 14.793 14.797 14.945 14.481 13.876 14.031 13.562 13.844 14.138 12.979 15.33 15.334 14.26 15.503 14.311 14.652 14.709 14.66 15.103 13.821 14.689 13.417 14.151 14.501 14.168 14.939 14.756 14.99 14.453 15.284 15.321 14.668 14.638 15.025 14.855 15.031 14.599 14.906 15.101 15.625 14.689 14.737 15.096 14.0 15.138 15.137 14.789 15.017 15.113 14.825 15.49 14.895 15.105 13.767 13.902 15.264 15.366 14.218 14.277 15.291 14.971 14.791 14.533 14.2 15.165 15.298 15.492 14.774 14.631 14.586 14.923 14.364 13.974 14.072 14.773 14.559 14.911 15.604 15.347 15.48 15.317 15.544 15.347 15.643 15.572 15.601 14.574 15.692 15.675 14.743 14.337 14.645 14.708 14.91 14.593 15.517 15.326 15.329 15.228 14.676 14.503 14.973 15.076 14.975 15.063 15.016 15.121 14.33 14.522 14.53 14.884 14.532 14.694 15.421 14.609 14.919 15.813 14.408 14.945 14.708 14.354 15.077 15.097 15.249 15.186 14.752 15.587 14.654 14.401 14.743 15.234 15.423 15.174 14.126 14.373 14.746 14.61 14.441 14.709 15.226 15.274 15.051 15.565 15.828 14.866 15.22 15.186 13.989 14.936 15.126 14.399 14.742 14.284 15.694 15.011 15.12 14.611 14.835 14.101 13.768 14.434 14.667 14.854 14.948 14.544 14.74 15.085 15.177 15.064 14.098 14.371 14.726 15.587 15.248 15.471 15.368 14.744 13.453 14.426 14.992 14.716 15.193 14.559 14.692 14.984 14.436 14.59 14.704 14.729 13.992 15.73 15.269 15.499 15.539 15.174 15.351 15.111 14.92 15.196 15.021 14.951 14.404 15.318 14.493 15.591 15.605 14.081 15.194 15.277 14.243 14.629 14.879 14.504 15.49 15.734 14.907 14.988 15.28 14.492 14.409 14.852 14.386 14.605 14.796 14.139 14.572 14.894 13.838 13.818 14.271 15.647 14.589 14.458 15.432 15.175 14.108 14.58 14.556 14.592 15.118 15.321 15.162 15.925 14.752 15.944 14.644 14.758 14.807 15.216 14.938 15.26 15.472 14.849 15.474 14.876 14.972 14.882 14.731 15.071 15.305 14.087 14.788 14.832 14.665 14.907 14.814 14.308 15.244 14.071 15.703 15.374 15.345 15.367 15.364 15.456 15.035 15.259 14.992 14.98 14.625 15.065 15.016 15.315 14.29 15.439 15.54 14.891 14.588 14.394 14.679 14.953 14.837 15.78 15.749 15.197 14.348 15.705 15.691 14.363 14.325 15.141 14.464 15.096 14.347 14.914 14.477 14.892 14.757 14.053 15.763 15.613 15.356 15.332 14.596 13.968 15.095 15.119 14.342 13.78 15.038 15.31 14.142 14.163 15.295 14.652 14.462 14.224 15.112 14.949 14.531 15.446 13.961 14.185 14.87 14.818 14.502 14.84 15.102 14.427 13.99 14.539 15.131 14.617 15.195 14.711 15.819 14.969 14.803 15.307 15.173 15.452 14.597 14.973 14.368 15.084 13.696 15.144 15.348 15.361 14.752 15.342 15.262 14.606 14.952 14.222 15.126 15.074 15.057 14.348 14.784 15.5 14.661 13.999 15.855 15.125 15.174 15.706 15.52 15.145 14.1 14.547 15.736 15.49 15.365 14.709 15.237 15.333 15.34 14.87 15.408 15.616 15.5 14.567 14.939 15.538 15.151 14.643 15.565 15.218 15.083 15.759 14.549 15.216 15.006 14.542 13.892 15.551 15.403 14.372 14.605 14.181 14.16 14.81 14.855 15.167 15.329 15.088 14.974 15.657 14.78 15.171 14.926 15.131 15.268 15.127 14.904 14.859 14.911 14.743 15.124 15.301 15.305 15.132 14.982 14.424 14.248 15.127 14.79 16.111 14.494 15.733 15.77 15.432 13.332 13.688 13.712 15.1 14.833 14.901 14.833 15.515 15.111 14.498 14.819 15.228 15.145 14.81 14.787 15.299 15.288 14.532 13.643 15.412 15.435 14.072 15.124 14.573 14.606 14.265 14.9 14.306 14.588 14.773 15.299 14.571 15.23 15.594 15.362 14.361 14.377 14.842 14.84 14.701 14.431 15.456 115.0398000_MZ Alpha-ketoisovaleric acid Un 1.0 None None None None Alpha-ketoisovaleric acid is a branched chain organic acid which is a precursor to leucine and valine synthesis. It is also a degradation product from valine. The enzyme dihydroxy-acid dehydratase catalyzes the fourth step in the biosynthesis of isoleucine and valine, through the dehydration of 2, 3-dihydroxy-isovaleic acid into alpha-ketoisovaleric acid. C5H8O3 None None None 12.305 12.566 12.668 12.645 12.715 12.315 12.372 12.401 12.206 13.104 12.557 12.474 12.589 12.622 12.814 12.595 12.635 12.667 12.581 12.618 12.664 12.471 12.185 12.622 12.944 12.675 13.052 12.158 12.85 12.467 12.536 12.758 12.58 12.69 12.709 12.496 12.519 12.451 12.572 12.747 12.529 12.255 12.657 12.669 12.697 12.761 12.953 12.775 12.743 12.513 12.694 12.862 12.282 12.661 12.54 12.718 12.485 12.574 12.775 12.586 12.542 12.864 12.307 12.496 12.952 12.476 12.513 12.857 12.409 12.802 12.744 12.587 12.609 12.444 12.453 12.524 12.387 12.839 12.543 12.915 12.509 12.965 12.716 12.217 12.361 12.778 12.779 12.528 12.425 12.361 12.775 12.567 12.715 12.452 12.572 12.678 12.436 12.16 12.55 12.403 12.821 12.29 12.783 12.663 12.53 12.539 12.501 12.39 12.44 12.325 12.475 12.616 12.557 12.546 12.408 12.516 12.227 11.807 12.559 12.744 12.504 12.633 12.398 12.496 12.428 13.097 12.876 12.782 12.624 12.587 12.502 12.767 12.905 12.607 12.49 12.724 12.52 13.266 13.192 12.479 12.981 12.797 12.687 12.737 12.604 12.858 12.714 12.746 12.349 12.301 12.661 13.078 12.368 12.489 12.678 12.58 12.568 12.573 12.583 12.59 12.812 12.827 12.747 12.53 12.806 12.53 13.234 12.4 12.279 12.773 12.712 12.75 12.848 12.092 12.767 12.519 12.412 12.702 12.537 12.345 12.957 12.591 12.524 12.659 12.686 12.415 12.309 12.504 12.536 12.49 12.422 12.564 12.583 12.469 12.55 12.526 12.76 12.69 12.598 12.281 12.395 12.257 12.436 12.532 12.725 12.593 12.243 14.448 12.373 12.31 12.454 12.73 12.382 12.798 12.651 12.407 12.51 12.505 12.406 12.51 12.639 12.499 12.498 12.884 12.297 12.438 12.773 12.678 12.766 12.332 12.905 12.827 12.549 12.528 12.291 12.113 12.522 12.37 12.692 12.848 12.595 12.439 12.503 12.594 12.416 12.54 12.589 12.595 12.477 12.565 12.451 12.5 12.658 12.706 12.565 12.709 12.679 12.825 12.837 12.671 12.645 12.457 12.444 12.457 12.381 12.272 12.555 12.996 12.322 12.272 12.829 12.317 12.332 12.422 12.973 12.385 12.326 12.225 12.441 12.522 12.76 12.811 12.271 12.768 12.684 12.853 12.46 13.068 13.131 12.526 12.478 12.712 12.292 12.463 12.213 12.444 12.549 12.584 13.086 12.372 12.606 12.444 12.49 12.355 12.52 12.775 12.769 12.392 12.643 12.644 12.943 12.706 12.505 12.637 12.591 12.713 12.652 12.451 12.527 12.66 12.265 12.37 12.474 12.742 12.377 12.439 12.552 12.609 12.488 13.359 13.033 12.764 12.499 12.636 13.194 12.622 12.652 13.235 12.409 12.683 12.695 12.379 12.405 12.604 12.692 12.482 12.545 12.681 12.409 12.356 12.615 12.083 12.481 11.799 12.388 12.092 12.577 12.479 12.843 12.586 12.408 12.409 12.261 12.802 12.554 12.473 12.45 12.406 12.66 12.519 12.818 12.822 12.493 12.759 12.447 12.673 12.501 12.82 12.71 12.66 12.44 12.566 12.525 12.651 12.839 12.397 12.413 12.362 12.276 12.585 12.396 12.501 12.844 12.342 12.479 12.351 12.772 12.645 12.564 12.696 12.561 12.5 12.661 12.562 12.646 12.596 12.722 12.564 12.034 12.686 13.288 12.682 12.731 12.282 12.516 11.991 12.603 12.591 12.872 12.659 12.256 12.355 12.628 12.291 12.62 12.41 12.44 12.338 12.745 12.321 12.371 12.16 12.629 11.937 12.457 12.458 12.321 12.446 12.565 12.655 12.787 12.426 12.337 12.255 12.36 12.188 12.657 12.78 12.607 12.556 12.363 12.502 12.655 12.583 12.693 13.002 12.489 12.872 12.498 12.48 12.726 12.662 12.559 12.531 12.542 12.677 12.677 12.306 12.353 12.555 12.648 12.641 12.271 12.662 12.441 12.69 12.219 12.376 12.536 12.337 12.548 12.174 12.74 12.473 12.639 12.118 12.51 12.767 12.395 12.9 12.267 12.388 12.324 12.55 12.888 12.685 12.683 12.822 12.644 12.305 12.554 12.317 12.759 12.602 12.646 12.42 12.704 12.594 12.625 12.371 12.643 12.935 12.657 12.092 12.575 12.424 12.377 12.55 12.449 12.777 12.645 12.547 12.301 12.6 12.92 12.341 12.698 12.627 12.637 12.624 12.617 12.138 12.463 12.568 12.472 12.568 13.034 12.517 12.449 12.544 12.794 12.51 12.485 12.395 12.64 12.782 12.591 12.559 12.207 12.589 12.542 12.665 12.747 12.5 12.763 12.602 13.128 12.389 12.829 12.794 12.661 12.399 12.747 12.617 12.557 12.738 12.42 12.668 12.375 12.506 12.631 12.288 12.468 12.58 12.476 12.72 12.695 13.005 12.798 12.646 12.464 12.815 12.683 12.95 12.762 12.723 12.356 12.624 12.758 12.761 12.714 12.988 12.879 12.844 12.538 13.002 12.839 12.703 12.594 12.781 12.793 12.312 12.668 12.609 12.518 12.357 12.575 12.697 116.0352151_MZ L-Aspartate-semialdehyde Un 1.0 None None None None L-Aspartate-semialdehyde is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. In the lysine biosynthesis I pathway, L-Aspartate-semialdehyde is produce from a reaction between L-aspartyl-4-phosphate and NADPH, with phosphate and NADP+ as byproducts. The reaction is catalyzed by aspartate-semialdehyde dehydrogenase. L-Aspartate-semialdehyde reacts with pyruvate to produce L-2,3-dihydrodipicolinate and water. Dihydrodipicolinate synthase catalyzes this reaction. In the homoserine biosynthesis pathway, L-Aspartate-semialdehyde is produce from a reaction between L-aspartyl-4-phosphate and NADPH, with phosphate and NADP+ as byproducts. The reaction is catalyzed by aspartate-semialdehyde dehydrogenase. L-Aspartate-semialdehyde reacts with NAD(P)H and H+ to form homoserine and NAD(P)+. C4H7NO3, Acetylglycine, L-2-Amino-3-oxobutanoic acid None None None 12.506 12.409 12.081 12.797 12.389 12.949 12.841 12.155 12.823 12.738 12.467 12.169 12.728 12.426 12.332 12.344 12.292 11.903 12.085 12.043 12.153 12.107 12.095 12.704 11.96 12.181 12.121 12.476 12.421 12.261 12.236 12.178 12.228 11.969 12.222 12.13 12.416 12.881 12.156 12.329 11.98 12.267 12.257 12.276 12.44 12.401 12.026 12.133 12.395 12.152 12.143 11.974 12.32 12.259 12.377 12.261 11.944 12.692 12.175 12.213 12.201 12.179 12.355 12.177 12.342 12.432 12.384 12.523 12.209 12.25 12.351 11.983 12.534 12.363 12.846 12.202 12.19 12.337 12.136 12.168 12.525 12.194 11.986 12.608 11.968 12.161 12.271 12.119 12.097 12.267 12.565 12.319 12.734 12.779 12.817 12.574 12.597 12.543 12.35 12.605 12.197 12.394 12.26 12.205 12.492 12.097 12.09 12.275 12.273 12.528 12.304 13.625 12.458 12.102 12.323 12.218 11.801 12.146 12.226 12.239 12.347 12.271 12.135 12.18 12.192 12.037 11.809 11.914 12.025 11.888 11.922 12.285 11.744 12.364 12.25 11.943 12.465 12.02 12.035 12.369 12.213 12.382 12.404 12.588 12.445 12.406 12.535 12.253 13.031 12.499 12.321 12.291 12.309 12.311 12.153 12.433 12.12 12.31 12.581 12.536 12.52 12.711 12.663 12.378 12.874 12.532 12.181 12.225 12.357 12.186 12.207 12.431 12.479 12.275 12.508 12.437 12.579 12.504 12.403 12.524 12.474 12.487 12.293 11.547 12.487 12.615 11.945 12.793 12.625 12.493 12.445 12.595 12.737 12.215 13.039 12.563 12.451 12.643 12.597 12.632 12.595 12.55 12.625 12.903 12.857 12.472 12.901 12.304 12.782 12.243 12.591 12.331 12.085 12.5 12.523 12.879 12.541 12.713 12.501 12.523 12.08 12.039 12.409 12.511 12.742 12.71 12.311 12.354 12.436 12.312 12.531 12.691 12.632 12.048 12.171 12.426 12.469 12.367 12.547 12.488 12.087 12.257 12.409 12.493 12.21 12.459 12.434 12.202 12.25 12.317 12.48 12.329 12.418 12.29 12.334 12.366 11.901 12.178 12.186 11.918 12.403 12.197 12.219 12.192 11.962 12.266 12.13 12.331 12.573 12.169 12.235 12.147 12.428 12.462 11.861 12.292 12.363 12.311 12.185 12.31 12.638 12.285 12.124 12.443 12.428 12.281 12.319 12.343 12.228 12.129 12.04 12.447 12.261 12.27 12.447 12.316 12.577 12.628 12.35 12.664 12.297 12.085 12.116 12.138 12.58 12.18 12.395 12.178 12.291 12.598 12.353 12.287 12.447 12.54 12.299 12.46 12.527 12.359 12.426 12.133 12.134 12.292 12.015 12.356 12.129 11.978 11.829 12.374 12.207 12.138 12.389 12.485 12.068 11.989 12.482 11.846 12.22 12.093 11.881 11.832 11.818 11.975 11.88 12.386 12.218 11.879 12.259 12.147 12.45 12.352 12.245 12.134 11.751 11.968 12.018 11.963 12.333 12.061 12.094 12.452 12.117 12.286 11.849 12.176 12.417 12.523 12.382 12.22 12.419 12.355 12.351 12.081 12.146 12.328 12.273 12.264 12.036 12.558 12.505 12.561 12.236 12.192 12.39 12.285 12.26 12.042 12.851 12.674 12.357 12.443 12.461 11.998 13.115 12.322 12.257 12.483 12.608 11.925 12.516 12.911 12.505 12.397 12.24 12.25 12.383 12.185 12.119 12.516 12.258 12.202 12.34 12.175 12.024 12.344 12.408 12.289 12.375 12.257 12.842 12.394 12.357 12.377 12.182 12.111 12.455 12.195 12.42 12.38 12.396 12.476 12.333 12.04 12.59 12.493 12.567 12.247 11.956 12.066 12.206 12.445 12.308 12.182 12.093 12.223 12.607 12.326 12.192 12.109 11.883 12.492 12.562 12.19 12.134 12.346 11.992 12.174 12.448 12.252 12.416 12.024 12.32 12.24 12.053 12.206 12.494 12.213 12.279 12.997 12.789 12.724 12.298 12.139 12.193 12.248 12.39 12.373 12.34 12.753 12.483 12.731 12.721 12.638 12.43 12.615 12.395 12.665 12.376 11.911 12.433 12.578 12.164 12.2 12.15 12.315 12.123 12.833 12.065 12.601 12.3 12.691 12.745 12.113 11.986 12.553 13.129 12.1 12.688 11.986 12.336 12.039 12.413 12.436 13.113 12.543 12.475 12.345 12.286 12.172 12.284 12.25 12.789 12.408 12.381 12.453 12.359 12.269 12.365 12.57 12.331 12.469 12.521 12.494 12.248 13.385 12.265 12.597 12.511 12.316 12.44 12.346 12.353 12.295 12.133 12.572 11.988 12.416 12.3 12.176 12.147 12.459 12.171 12.106 12.181 12.328 12.369 12.525 12.294 12.245 12.437 12.202 13.243 12.276 12.641 12.255 12.463 12.623 11.701 12.467 12.239 12.27 12.209 12.354 12.299 12.223 12.385 12.173 12.091 12.486 12.134 12.686 12.78 12.451 12.143 12.473 13.041 12.404 12.372 12.581 12.559 12.545 12.095 12.308 12.667 12.559 12.557 12.552 12.807 12.514 12.899 12.443 12.336 12.544 12.647 13.258 13.257 12.171 12.599 12.814 116.0717491_MZ L-Valine Un 1.0 None None None None Valine (abbreviated as Val or V) is an -amino acid with the chemical formula HO2CCH(NH2)CH(CH3)2. It is named after the plant valerian. L-Valine is one of 20 proteinogenic amino acids. Its codons are GUU, GUC, GUA, and GUG. This essential amino acid is classified as nonpolar. Along with leucine and isoleucine, valine is a branched-chain amino acid. Branched chain amino acids (BCAA) are essential amino acids whose carbon structure is marked by a branch point. These three amino acids are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. "BCAA" denotes valine, isoleucine and leucine which are branched chain essential amino acids. Despite their structural similarities, the branched amino acids have different metabolic routes, with valine going solely to carbohydrates, leucine solely to fats and isoleucine to both. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Many types of inborn errors of BCAA metabolism exist, and are marked by various abnormalities. The most common form is the maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAA and at least one form is correctable by supplementation with 10 mg of biotin daily. BCAA are decreased in patients with liver disease, such as hepatitis, hepatic coma, cirrhosis, extrahepatic biliary atresia or portacaval shunt; aromatic amino acids (AAA)-tyrosine, tryptophan and phenylalanine, as well as methionine-are increased in these conditions. Valine in particular, has been established as a useful supplemental therapy to the ailing liver. All the BCAA probably compete with AAA for absorption into the brain. Supplemental BCAA with vitamin B6 and zinc help normalize the BCAA:AAA ratio. (http://www.dcnutrition.com). In sickle-cell disease, valine substitutes for the hydrophilic amino acid glutamic acid in hemoglobin. Because valine is hydrophobic, the hemoglobin does not fold correctly. Valine is an essential amino acid, hence it must be ingested, usually as a component of proteins. C5H11NO2, N-Methyl-a-aminoisobutyric acid, 5-Aminopentanoic acid None None None 15.211 15.738 15.767 15.811 16.026 15.348 15.39 15.265 15.547 15.806 15.719 15.766 16.08 15.723 15.836 15.876 15.776 15.825 15.723 15.976 15.874 15.422 15.439 16.504 16.185 16.015 16.025 15.696 15.796 15.393 16.075 16.084 15.483 15.185 15.823 15.834 16.005 15.871 15.512 15.338 15.292 15.116 15.481 16.178 16.095 15.953 16.066 15.216 15.857 15.556 16.277 15.918 15.981 15.778 15.606 15.729 14.931 15.949 15.878 16.016 15.842 15.891 15.611 15.545 16.144 15.654 15.316 16.028 15.578 15.39 15.823 15.803 16.335 15.767 16.318 15.573 15.755 15.804 15.574 15.821 15.862 16.133 15.296 15.561 15.31 15.749 15.463 15.889 15.376 15.487 15.638 15.477 15.845 16.219 16.515 15.8 15.742 15.259 15.664 15.857 15.812 15.594 15.595 15.512 15.801 15.697 15.994 15.664 16.046 15.54 15.843 17.898 15.556 15.493 15.627 15.465 15.551 16.178 15.4 15.931 15.513 15.411 15.144 16.347 16.195 16.853 17.198 15.167 15.943 15.419 15.775 15.69 15.138 15.651 15.233 15.574 15.797 16.436 16.771 15.637 16.145 16.116 15.515 15.977 15.817 15.626 15.59 15.836 15.953 15.503 15.388 15.886 15.803 15.977 15.555 15.505 15.772 15.716 15.461 15.72 16.387 16.193 16.139 16.06 15.815 15.4 15.706 15.616 15.693 15.74 15.653 16.339 15.996 15.516 16.19 16.084 15.714 15.872 15.697 15.675 15.936 15.944 15.647 15.49 15.543 16.536 15.747 15.497 15.634 15.199 16.185 15.881 16.064 16.044 15.653 15.641 15.695 15.737 16.672 15.391 15.339 15.342 15.646 15.551 15.587 15.521 15.822 15.604 15.394 15.639 15.629 15.925 15.627 15.711 15.688 15.771 15.317 15.669 15.703 15.851 16.941 16.891 15.484 15.578 15.449 15.632 16.708 16.765 15.689 15.164 15.982 15.489 15.743 15.505 15.687 15.543 15.493 15.166 16.002 15.575 15.467 15.378 15.525 15.633 15.937 15.734 15.726 15.434 15.293 15.226 15.825 15.767 15.615 16.193 15.97 16.115 15.532 15.529 16.012 15.659 15.914 15.536 15.905 15.857 15.626 15.353 15.321 16.202 15.953 15.423 15.794 15.502 15.632 15.929 15.701 15.409 15.733 16.067 16.027 15.657 15.887 16.09 15.97 15.955 15.545 16.735 15.638 17.127 15.526 15.737 15.784 16.146 15.9 15.883 15.618 15.893 15.235 15.963 15.814 15.952 15.855 15.847 15.748 15.413 15.958 15.986 15.809 15.761 15.718 15.935 15.943 16.294 15.537 15.636 15.583 15.806 15.759 15.399 15.269 15.706 15.493 15.474 15.756 15.743 15.539 15.589 16.619 15.817 15.56 15.819 16.298 16.049 15.705 16.054 16.192 15.993 15.872 15.724 15.519 15.83 15.685 15.453 15.63 15.783 16.041 15.374 15.524 15.876 15.34 15.989 17.726 15.255 15.622 15.388 15.131 15.741 15.661 15.493 15.923 16.104 15.95 15.626 16.056 15.934 15.868 15.389 15.768 15.643 15.487 15.621 16.084 15.915 15.904 15.535 15.341 15.62 15.447 16.146 16.347 15.896 15.69 15.428 15.61 15.645 16.141 15.315 15.983 15.799 15.543 15.704 15.239 15.326 15.598 15.465 15.553 15.264 15.689 15.561 16.03 15.715 15.801 15.7 15.506 15.158 15.354 15.458 15.838 15.556 15.613 16.097 16.067 15.729 15.641 15.699 15.558 15.456 15.495 15.591 16.31 16.065 15.688 15.534 16.216 15.399 15.585 15.253 16.28 15.371 15.8 15.427 15.503 15.522 15.152 15.453 15.77 15.612 15.659 15.667 15.603 15.76 16.136 15.501 15.727 15.598 15.537 15.547 16.893 16.134 15.149 15.869 15.647 15.438 15.855 15.885 15.834 16.095 15.472 15.992 15.888 15.663 15.963 15.439 15.249 15.257 15.936 15.753 15.796 16.724 16.028 16.286 15.613 15.494 15.769 15.53 15.567 16.027 16.052 15.521 15.956 15.703 15.79 15.381 15.804 16.179 15.74 15.356 16.025 15.789 15.516 15.743 15.706 15.648 15.261 15.613 15.777 15.798 15.174 15.606 15.966 15.491 15.805 15.479 15.92 15.763 17.246 15.62 16.353 15.752 15.784 15.282 16.022 16.196 15.82 15.319 15.483 15.433 15.472 16.001 15.702 15.784 15.752 15.599 15.683 15.799 15.884 15.595 16.08 15.738 15.735 15.935 16.222 16.069 15.676 16.087 15.887 15.559 15.816 15.333 15.451 15.377 15.992 15.384 15.618 15.615 15.899 16.081 16.049 16.022 15.753 15.956 15.332 15.318 15.548 16.104 15.441 16.051 16.326 15.714 15.439 15.383 15.609 15.465 16.007 15.426 15.278 16.128 15.189 15.928 15.32 15.742 16.011 15.294 15.929 15.622 15.555 15.792 15.819 15.899 15.609 15.579 15.923 16.201 15.753 15.801 15.79 15.962 15.571 15.478 15.999 16.154 16.045 16.452 16.118 15.818 16.025 15.801 15.933 16.073 15.996 16.04 16.022 15.374 15.836 15.602 15.658 15.459 16.19 16.593 117.0192773_MZ Methylmalonic acid Un 1.0 None None None None Methylmalonic acid is a malonic acid derivative which is a vital intermediate in the metabolism of fat and protein. Abnormalities in methylmalonic acid metabolism lead to methylmalonic aciduria. This metabolic disease is attributed to a block in the enzymatic conversion of methylmalonyl CoA to succinyl CoA. C4H6O4, Succinic acid, Erythrono-1,4-lactone, Threonolactone None None None 16.533 16.533 16.984 16.63 16.573 16.748 16.662 16.653 17.217 17.064 16.688 16.736 16.888 16.996 16.155 16.534 17.138 16.708 16.883 17.099 16.342 17.177 17.116 17.376 17.14 17.37 16.944 16.63 17.0 16.491 17.093 17.479 17.023 16.893 17.417 16.625 17.083 17.299 17.126 17.217 16.609 16.923 17.088 17.118 17.286 17.214 16.885 17.109 16.789 16.722 16.964 16.799 16.72 17.533 16.974 17.128 16.765 16.971 17.339 17.176 16.609 17.068 16.755 16.644 16.451 16.736 16.413 16.632 16.76 16.911 16.773 16.883 17.064 16.676 16.66 16.391 16.592 17.005 16.904 17.025 17.067 16.817 16.86 16.987 16.839 16.535 17.09 16.854 16.474 16.495 17.276 17.171 17.11 17.228 17.18 16.878 16.799 17.349 16.884 17.027 16.152 16.747 17.184 16.678 16.987 16.782 16.978 16.919 16.776 16.778 16.969 17.994 16.687 16.783 16.518 16.258 16.82 16.557 17.243 17.009 16.672 17.015 16.673 17.12 17.055 14.824 14.746 17.051 17.518 16.762 16.369 17.015 16.827 16.986 16.691 16.723 16.794 14.869 14.982 16.358 16.988 16.739 16.921 16.734 16.799 16.973 16.539 16.856 17.033 16.608 16.621 16.528 16.651 16.745 16.495 16.743 16.53 16.438 16.408 16.614 16.742 16.663 16.72 16.797 17.07 17.373 17.189 16.509 16.422 16.893 17.224 17.167 17.1 16.291 16.533 16.705 17.169 16.621 16.615 16.467 16.966 17.154 16.924 17.012 16.928 16.438 16.927 17.144 16.736 17.22 17.08 16.821 16.795 16.811 16.625 17.029 16.847 16.979 16.615 16.851 16.93 16.563 17.023 17.179 17.369 17.184 16.973 17.036 17.516 16.631 16.81 16.914 16.938 17.374 16.998 17.023 17.183 17.056 16.828 16.805 14.726 14.811 17.304 16.775 16.46 16.665 14.781 14.814 16.992 16.744 17.161 16.811 17.051 16.638 17.071 16.6 17.06 17.323 16.97 17.419 16.82 16.703 16.786 16.701 16.927 16.507 16.77 16.868 16.65 16.907 16.875 17.115 17.576 16.814 16.414 17.168 16.37 16.313 16.585 16.85 17.007 16.514 17.204 17.015 16.623 16.954 17.071 16.81 16.614 16.037 17.178 16.314 16.196 17.068 15.837 16.598 16.817 16.796 16.97 16.968 17.064 16.362 16.757 16.985 17.173 17.284 17.282 17.102 17.128 16.687 16.861 17.131 16.849 16.63 16.653 16.264 17.096 16.851 16.663 17.444 16.89 16.495 16.426 16.471 16.842 16.81 16.761 17.228 17.211 16.962 16.32 16.359 16.623 17.061 16.881 16.895 16.907 16.982 16.767 16.496 15.715 16.49 16.816 16.856 16.806 16.635 16.945 17.183 17.005 16.94 17.157 16.751 16.321 16.667 17.075 17.167 17.011 17.089 16.743 17.204 17.039 16.162 16.322 16.952 16.993 17.082 16.924 16.747 16.906 16.44 16.703 16.769 16.709 17.012 16.72 16.756 17.364 17.097 16.329 16.706 17.181 16.642 17.265 17.042 17.022 17.034 16.963 16.852 16.781 16.546 17.305 16.769 17.307 17.5 16.482 16.362 16.474 17.201 17.177 17.177 16.651 16.729 17.005 17.056 16.725 16.672 17.203 16.829 16.452 16.421 16.576 16.077 16.9 17.006 16.608 16.912 16.62 16.682 17.047 16.883 16.882 16.983 16.215 16.374 16.278 16.684 16.931 17.418 16.888 17.466 16.79 16.727 16.312 16.687 16.579 16.974 17.209 16.528 16.981 16.845 16.563 16.549 16.85 16.087 16.649 16.396 16.7 16.856 16.866 16.671 16.66 16.75 16.808 16.692 16.776 16.419 16.825 17.008 16.943 17.359 17.031 16.979 16.941 17.068 16.343 16.892 16.992 16.925 16.685 17.338 17.122 16.761 16.938 16.996 16.669 16.383 16.594 16.894 16.83 16.428 17.05 16.958 16.445 17.051 17.354 17.112 17.259 16.482 17.218 17.128 17.009 16.584 16.797 16.701 16.97 17.034 16.943 16.471 16.511 16.625 17.133 16.822 16.972 16.947 16.914 17.175 16.758 17.221 17.287 17.523 16.646 16.492 16.338 17.014 17.291 16.958 17.078 17.187 16.809 17.143 16.878 16.754 17.191 16.919 17.699 16.547 17.1 17.07 17.123 16.878 16.857 17.247 16.811 16.473 16.749 16.915 16.538 16.817 17.146 16.923 17.25 17.098 16.9 16.696 17.268 17.071 17.196 16.972 16.795 17.049 17.114 16.399 16.694 16.633 16.32 17.091 16.558 16.556 16.782 16.991 16.316 16.514 16.652 16.882 17.048 17.052 17.154 17.123 17.014 16.77 16.669 16.317 16.897 17.254 17.463 17.185 16.725 16.596 17.027 17.007 16.742 16.753 17.128 17.55 17.182 17.145 15.857 16.466 16.526 16.592 17.321 16.863 16.789 16.926 16.444 16.805 16.945 17.151 17.235 16.549 17.255 16.694 16.161 16.349 16.777 16.309 16.266 16.254 17.149 16.644 16.994 17.066 17.122 16.834 16.946 16.571 16.999 17.02 17.152 17.549 17.178 16.711 16.642 16.75 16.726 16.175 17.224 17.605 118.0509686_MZ L-Threonine Un 1.0 None None None None Threonine is an essential amino acid in humans. It is abundant in human plasma, particularly in newborns. Severe deficiency of threonine causes neurological dysfunction and lameness in experimental animals. Threonine is an immunostimulant which promotes the growth of thymus gland. It also can probably promote cell immune defense function. This amino acid has been useful in the treatment of genetic spasticity disorders and multiple sclerosis at a dose of 1 gram daily. It is highly concentrated in meat products, cottage cheese and wheat germ. (http://www.dcnutrition.com/AminoAcids/) The threonine content of most of the infant formulas currently on the market is approximately 20% higher than the threonine concentration in human milk. Due to this high threonine content the plasma threonine concentrations are up to twice as high in premature infants fed these formulas than in infants fed human milk. The whey proteins which are used for infant formulas are sweet whey proteins. Sweet whey results from cheese production. Threonine catabolism in mammals appears to be due primarily (70-80%) to the activity of threonine dehydrogenase (EC 1.1.1.103) that oxidizes threonine to 2-amino-3-oxobutyrate, which forms glycine and acetyl CoA, whereas threonine dehydratase (EC 4.2.1.16) that catabolizes threonine into 2-oxobutyrate and ammonia, is significantly less active. Increasing the threonine plasma concentrations leads to accumulation of threonine and glycine in the brain. Such accumulation affects the neurotransmitter balance which may have consequences for the brain development during early postnatal life. Thus, excessive threonine intake during infant feeding should be avoided. (PMID 9853925). C4H9NO3, L-Homoserine, L-Allothreonine None None None 13.625 13.894 14.045 14.073 13.968 14.626 13.933 13.754 14.052 13.514 13.989 14.15 14.561 14.25 13.982 14.298 13.835 13.878 13.866 14.206 14.002 13.826 13.703 14.129 14.047 14.083 13.642 14.465 13.656 13.527 14.271 14.022 13.923 13.627 14.024 13.964 14.304 15.018 13.791 13.753 13.689 13.622 13.888 14.487 14.011 14.067 13.84 13.42 14.254 13.957 14.346 13.86 14.614 14.156 13.907 13.805 13.696 14.25 13.912 14.071 14.132 13.77 14.541 13.968 14.039 14.204 13.873 14.039 13.936 13.98 14.076 14.051 13.98 14.178 14.911 13.584 13.614 13.784 13.781 13.625 14.274 13.99 13.503 14.132 13.961 13.682 13.813 14.042 13.564 13.613 14.049 13.848 13.907 14.22 14.035 13.917 13.996 13.94 13.918 14.077 13.945 14.133 13.721 13.933 14.163 13.899 13.94 14.02 14.108 14.006 14.093 15.317 13.953 13.691 14.345 13.955 14.331 14.233 13.696 14.228 13.91 13.905 13.644 14.694 14.396 15.55 15.662 13.83 14.267 13.676 13.75 13.894 13.264 14.219 13.759 13.899 13.724 15.066 15.339 14.03 14.056 14.134 13.732 14.313 13.751 13.439 13.646 13.801 14.251 13.879 13.724 13.77 14.124 14.134 13.518 13.872 14.112 13.899 13.848 14.29 14.352 14.206 14.268 14.301 13.867 13.898 13.897 14.131 13.943 13.801 13.831 14.39 14.161 13.973 14.423 14.151 14.335 13.787 13.753 13.877 13.856 14.446 13.974 13.587 13.817 14.384 14.27 13.892 13.98 13.844 14.449 14.244 14.03 13.967 13.803 13.815 13.74 13.835 14.315 13.885 13.856 13.848 13.803 13.982 13.885 13.682 14.16 13.718 14.03 14.231 14.172 14.022 13.968 13.86 13.782 14.038 13.723 13.981 14.134 14.335 15.627 15.531 14.162 13.735 14.126 13.946 15.353 15.362 13.94 13.682 13.89 13.722 14.076 13.832 13.84 13.513 13.686 13.465 14.126 13.663 13.522 13.694 13.757 13.882 14.277 13.832 13.934 13.495 13.327 13.59 13.933 14.121 14.147 14.024 13.891 14.325 13.77 13.527 13.783 13.349 13.939 13.676 14.295 14.272 14.168 13.978 13.79 14.527 14.663 13.861 13.982 13.963 14.091 14.634 14.192 13.873 14.821 14.41 14.387 14.082 14.127 14.097 14.082 13.862 13.981 14.38 13.825 14.189 13.639 13.881 13.967 14.124 13.666 14.157 14.18 14.16 14.094 14.158 14.075 14.245 14.012 13.832 13.645 13.86 14.044 13.96 13.837 13.753 13.538 14.293 14.115 14.398 13.913 14.088 13.886 14.107 14.059 13.915 13.535 14.131 13.904 14.026 13.796 13.855 13.513 14.027 14.46 14.147 13.874 13.549 14.157 14.213 13.638 13.879 13.948 13.797 13.98 13.852 13.761 14.257 13.903 13.88 13.865 14.368 14.192 13.916 14.225 14.346 13.903 14.273 14.688 14.118 13.919 14.131 13.788 14.305 14.225 13.733 13.472 14.206 14.178 13.69 14.123 13.633 14.067 13.92 14.056 14.032 13.672 13.837 13.928 13.833 14.064 13.935 13.863 13.922 13.748 14.166 14.412 14.379 14.121 13.708 13.971 14.092 14.291 13.664 14.274 14.069 14.028 13.811 13.824 13.676 14.245 13.751 13.795 13.774 13.854 13.797 14.459 13.968 14.164 13.942 13.372 13.666 13.603 13.747 13.953 14.185 14.153 14.472 14.053 14.083 13.491 14.254 13.934 14.11 13.936 13.929 14.182 14.422 14.104 13.563 13.847 13.749 13.928 13.641 13.886 13.671 13.851 13.894 14.043 13.727 13.603 14.076 14.186 14.15 13.666 13.414 13.773 13.66 14.005 13.709 14.146 14.044 14.05 13.903 14.267 14.04 13.553 14.197 13.951 13.61 13.86 13.733 13.915 14.045 14.12 13.935 14.112 13.753 14.38 13.945 13.624 13.805 14.266 14.233 14.688 14.854 14.197 14.501 13.953 13.955 14.274 14.106 13.893 14.241 14.146 14.143 14.025 14.09 14.23 13.793 14.019 14.094 14.009 13.949 14.419 14.164 13.891 13.88 13.946 14.05 14.083 13.954 13.863 14.501 13.524 13.649 13.967 14.066 13.951 13.482 14.155 14.094 14.772 13.877 14.134 13.821 14.056 13.788 14.203 14.333 13.999 13.71 13.842 13.921 13.799 14.442 14.171 13.972 14.182 13.946 14.177 14.352 14.226 14.159 14.358 14.131 13.858 14.155 14.339 14.67 14.21 14.234 14.043 13.982 14.09 13.79 14.023 13.715 14.186 13.914 13.901 13.853 14.241 14.241 14.296 14.358 14.233 14.514 13.809 13.573 13.272 14.32 13.98 14.391 13.921 13.781 13.867 13.703 13.669 13.914 14.426 13.88 13.63 14.23 13.461 14.025 13.296 13.979 13.894 13.655 14.145 13.847 13.545 13.879 14.079 14.007 13.657 13.479 14.288 14.359 13.987 13.861 13.801 13.87 13.699 13.901 14.251 14.281 14.099 14.061 14.22 13.938 14.126 13.489 14.179 14.079 14.269 14.0 14.131 13.856 14.132 13.906 13.945 13.305 14.303 14.411 118.9804540_MZ 3-Mercaptopyruvic acid Un 1.0 None None None None 3-Mercaptopyruvic acid is an intermediate in the metabolism of Cysteine. It is a substrate for L-lactate dehydrogenase A chain, 3-mercaptopyruvate sulfurtransferase, Aspartate aminotransferase (mitochondrial), L-lactate dehydrogenase C chain, L-lactate dehydrogenase A-like 6A, Aspartate aminotransferase (cytoplasmic), L-lactate dehydrogenase B chain and L-lactate dehydrogenase A-like 6B. C3H4O3S None None None 14.31 16.476 16.567 16.149 16.637 14.889 16.205 16.38 16.166 16.552 16.314 16.331 16.572 16.817 16.573 16.693 16.325 16.125 16.449 15.899 16.192 15.932 14.844 15.725 16.102 17.015 16.523 15.177 16.393 16.294 16.242 16.248 16.012 16.295 16.902 16.141 16.462 15.716 16.546 16.732 16.132 16.304 16.334 16.8 16.413 16.092 16.241 16.619 16.739 16.251 16.432 16.372 15.537 16.779 16.215 16.744 16.336 16.353 16.229 16.641 15.891 16.09 15.364 16.605 16.797 16.358 16.276 16.588 16.191 16.619 16.355 16.215 15.716 16.016 14.969 16.189 15.504 16.046 16.215 16.434 16.372 16.778 16.496 16.262 16.123 16.18 16.919 16.36 16.162 15.896 16.541 16.195 16.47 16.297 15.472 16.406 16.277 15.527 16.431 15.682 16.523 15.593 16.317 16.869 15.885 16.468 16.152 16.427 16.386 16.601 16.177 15.305 16.2 15.966 16.277 15.971 15.928 14.048 16.259 16.707 16.248 16.062 16.337 16.112 15.35 16.317 16.183 15.352 15.505 15.591 15.352 16.415 16.036 16.42 16.522 16.498 16.531 16.019 15.946 15.52 17.028 16.552 15.318 16.208 15.976 16.21 16.276 16.026 16.263 16.426 16.48 16.629 16.182 15.943 16.28 16.273 16.619 16.183 16.264 16.346 16.707 16.521 16.985 16.958 14.835 14.282 16.964 16.073 15.754 16.493 16.608 16.846 16.983 15.767 16.521 16.173 16.428 16.852 16.38 16.066 16.748 16.363 16.263 16.117 16.306 15.527 16.125 16.58 16.322 16.542 16.305 16.325 15.938 16.018 16.6 16.594 15.619 16.229 15.918 16.098 15.967 16.103 16.459 16.58 16.068 16.275 16.015 16.8 16.046 16.425 16.491 16.566 16.274 16.367 16.041 16.371 16.412 16.113 16.188 16.511 16.013 16.114 16.628 16.306 16.101 16.479 15.768 15.615 16.168 15.592 16.476 16.164 16.41 15.669 16.729 14.452 15.981 16.362 16.947 16.451 16.303 16.285 16.228 15.745 16.321 16.246 15.466 15.907 15.595 16.386 16.495 15.522 15.064 16.882 16.47 15.889 15.953 16.019 16.131 16.304 16.629 15.731 15.908 15.905 15.946 16.022 15.875 16.467 16.28 15.771 16.682 15.796 16.233 16.133 16.218 15.877 16.107 16.191 16.205 15.957 15.923 16.596 16.234 16.237 16.632 16.842 16.537 16.433 16.335 16.307 16.556 15.918 16.036 16.592 16.401 16.312 16.44 16.77 16.331 16.165 16.024 16.065 16.009 16.37 16.569 16.631 16.538 16.06 16.282 16.63 16.778 16.57 16.338 16.246 16.197 16.409 16.518 16.531 16.144 16.508 16.311 16.222 16.066 15.667 15.92 16.365 16.949 16.285 16.057 16.362 17.155 16.84 15.754 15.641 15.519 15.475 15.467 15.213 16.145 16.137 16.056 15.897 16.274 15.824 16.43 15.574 16.149 15.512 15.724 16.189 16.265 16.739 16.479 15.141 16.035 16.589 16.111 15.869 15.712 16.499 16.594 16.278 16.157 16.342 16.651 16.242 16.627 15.327 16.132 16.305 16.175 16.506 15.822 16.009 15.912 16.008 15.794 16.738 16.3 16.838 16.58 16.297 16.5 17.095 16.263 15.793 16.876 16.321 16.104 16.153 15.831 15.46 16.165 15.996 16.105 16.003 16.495 16.072 17.02 16.687 16.647 15.41 16.109 16.162 16.375 16.091 16.59 16.514 15.988 15.942 15.419 16.584 16.304 15.789 15.944 15.932 16.728 16.335 16.375 16.488 16.435 14.32 16.168 15.665 16.36 16.285 16.08 16.286 16.386 15.763 16.365 15.761 16.22 16.263 16.168 16.306 15.135 15.327 16.024 16.094 16.428 16.217 15.565 16.006 15.552 16.326 16.33 15.972 16.316 16.403 16.03 16.326 16.459 16.725 15.705 16.535 16.013 16.168 15.986 16.559 16.267 16.186 15.806 15.693 17.023 16.649 16.6 15.702 16.006 15.854 16.324 16.13 16.446 16.563 15.236 15.434 16.548 15.791 16.138 15.954 16.239 16.185 16.827 16.11 16.278 16.186 16.218 17.021 16.218 16.427 16.266 15.96 15.817 15.718 16.53 15.338 16.432 16.758 16.056 15.995 15.877 16.039 16.191 16.095 16.123 16.39 16.648 16.509 16.614 16.501 15.86 16.097 14.898 15.956 15.925 16.596 15.966 16.499 15.766 16.605 16.218 16.051 16.609 16.169 16.598 16.633 16.883 15.948 16.194 16.421 16.784 14.208 16.291 16.503 16.62 16.57 16.608 16.153 16.235 16.477 16.823 16.416 16.144 16.086 16.732 16.115 16.255 16.426 16.415 16.945 16.168 16.24 16.54 16.323 16.28 16.902 17.036 16.098 16.821 16.581 16.131 16.12 16.763 16.447 15.75 15.913 15.325 16.888 16.148 16.126 17.154 15.355 16.514 16.319 16.335 16.096 15.944 16.811 16.153 15.705 16.299 16.727 16.55 16.776 16.133 16.3 16.373 16.114 17.207 16.779 16.507 16.969 17.006 16.758 16.236 17.031 16.297 16.643 16.437 16.583 16.485 16.255 16.511 15.686 16.249 15.33 16.338 16.375 119.0166000_MZ 3-Methylthiopropionic acid Un 1.0 None None None None C4H8O2S None None None 12.023 12.177 11.844 12.56 11.935 12.205 12.133 12.037 11.942 12.135 12.399 12.079 12.41 12.114 12.259 12.109 12.022 12.047 11.929 11.821 12.138 11.951 12.005 11.873 12.285 12.517 12.073 12.146 12.275 11.945 11.904 12.17 12.111 12.028 12.313 11.955 11.949 12.316 12.172 12.328 11.759 11.877 12.284 12.263 11.718 12.22 11.985 12.286 12.266 11.975 12.013 12.488 11.682 12.08 11.873 12.174 12.134 12.172 12.484 12.341 12.17 12.37 12.094 12.165 12.368 11.982 11.881 12.506 11.891 12.25 12.469 12.109 11.851 11.681 11.627 12.105 11.96 11.8 12.416 12.343 12.173 12.619 11.865 11.693 11.673 12.086 12.437 12.37 11.836 11.937 12.121 11.855 12.344 12.063 11.89 12.169 12.151 11.76 12.112 12.135 12.399 11.949 12.299 12.275 12.108 11.977 12.157 12.069 12.035 12.007 12.078 11.882 11.958 11.981 12.078 11.926 11.516 11.59 12.052 12.369 11.943 11.96 12.101 12.171 11.796 11.86 11.827 11.518 11.829 11.586 11.964 12.303 11.822 12.101 12.12 12.314 12.256 11.706 11.967 11.899 12.331 12.478 12.264 12.339 12.08 12.336 12.263 12.039 11.969 11.992 12.217 12.571 12.149 12.19 12.24 12.01 12.019 12.178 11.928 12.069 12.126 12.561 12.32 12.256 12.465 12.03 11.98 11.969 11.953 12.227 12.259 12.264 12.547 11.864 12.053 12.018 11.866 12.501 12.295 12.079 12.264 11.801 11.867 11.997 12.343 12.323 11.745 12.191 12.244 12.31 11.807 12.081 12.195 12.224 12.279 12.153 12.341 12.326 12.03 11.965 12.012 11.982 12.058 12.16 12.149 12.173 11.98 12.07 12.039 11.987 11.965 12.267 12.127 12.07 12.355 11.86 11.795 11.981 12.033 11.985 11.728 11.936 11.91 12.436 12.024 12.282 11.594 11.776 12.287 11.729 11.951 12.089 11.951 11.88 11.873 12.014 11.978 12.374 12.406 12.78 11.991 11.833 12.11 11.964 11.729 12.148 12.18 12.123 12.365 12.012 12.4 12.084 12.265 12.453 12.356 11.987 11.944 12.139 12.325 12.422 12.06 11.971 12.139 11.788 12.179 11.895 12.12 12.209 12.201 11.954 12.135 11.886 11.743 11.95 12.0 11.803 12.175 12.248 12.017 12.108 12.384 12.641 12.212 12.104 12.078 12.8 12.529 12.331 12.096 12.105 12.065 12.057 12.141 11.728 11.956 11.954 12.208 12.573 12.346 12.193 11.65 11.934 12.006 12.008 12.134 12.246 12.205 12.033 12.139 11.976 12.232 12.037 12.2 12.403 12.079 12.203 12.231 12.089 11.949 12.091 12.079 11.814 11.861 12.237 12.214 12.145 12.022 12.253 12.175 11.634 12.691 12.295 12.126 12.027 12.51 11.858 12.312 12.07 11.928 12.197 12.164 12.013 12.285 12.079 12.135 11.782 12.006 12.061 12.261 11.745 11.986 11.95 11.871 11.965 12.089 11.972 12.152 11.941 12.479 12.298 11.939 12.045 11.791 12.353 12.161 12.113 12.04 12.131 12.255 12.143 11.874 12.327 12.143 12.255 11.984 11.942 11.856 12.252 12.132 12.197 12.021 11.981 12.339 12.462 12.326 11.898 12.135 12.023 12.132 11.761 11.966 11.924 12.409 12.167 12.014 11.916 12.522 11.991 12.231 12.269 12.238 11.952 12.416 11.975 12.122 12.139 12.017 12.194 11.918 12.033 11.758 12.209 12.336 11.935 12.095 12.135 12.248 12.067 12.56 12.316 12.388 12.064 12.108 11.931 11.789 12.008 11.942 11.771 11.846 11.726 12.291 12.102 12.121 11.954 11.897 11.968 12.042 11.99 12.157 12.328 12.571 12.12 11.975 11.997 11.84 12.225 12.128 12.502 11.657 12.074 11.957 12.148 12.396 12.671 12.203 12.508 11.954 12.044 12.404 12.113 12.144 11.765 12.021 12.174 12.176 12.114 12.144 11.716 11.894 11.904 12.209 12.277 11.785 12.123 12.076 12.27 12.082 11.741 11.774 11.699 12.028 12.12 12.23 11.835 12.143 12.174 12.07 12.034 12.269 12.661 12.208 11.92 11.942 11.831 11.98 12.481 12.022 12.582 12.224 12.146 12.053 11.941 11.879 12.053 11.899 12.024 12.225 11.823 12.102 11.836 12.092 12.242 12.09 12.018 11.884 12.301 11.827 11.924 11.879 12.166 12.041 11.952 12.014 12.207 12.292 12.13 12.049 12.056 11.923 12.113 12.269 11.478 12.056 12.21 12.129 12.262 12.131 12.217 12.212 11.869 12.366 12.051 11.923 12.221 11.83 12.188 11.828 12.073 11.996 11.989 11.83 11.77 12.242 12.171 12.164 12.17 12.821 12.069 12.011 12.257 11.876 12.05 12.099 12.095 12.135 12.314 11.384 12.286 12.179 12.31 12.871 11.923 12.291 12.201 12.222 12.334 12.273 12.388 11.876 11.848 11.817 12.324 12.073 12.513 12.084 12.134 12.175 11.813 12.378 12.369 12.085 12.515 12.501 12.047 12.281 12.755 12.217 12.18 12.207 12.461 12.324 12.043 11.961 11.699 11.966 11.77 12.304 12.287 119.0501380_MZ 4-Hydroxystyrene Un 1.0 None None None None 4-hydroxystyrene occurs frequently in different ciders, wines, foods and berries, e.g. cloudberry. Styrene is a prohapten metabolized in the skin by aryl hydrocarbon hydroxylase (AHH, EC 1.14.14.1) to styrene epoxide acting as the true hapten. Styrene occurs in nature and as a synthetic product.(PMID: 6713846). C8H8O, Phenylacetaldehyde None None None 12.458 12.924 13.094 13.094 12.913 13.121 12.831 12.408 12.708 12.869 12.881 12.703 12.988 12.767 12.781 13.416 13.674 13.011 13.449 13.121 12.798 12.713 12.479 12.931 12.851 13.106 12.79 13.19 13.103 12.948 12.863 12.942 13.072 12.824 12.991 12.667 12.559 13.422 12.652 12.787 12.583 12.499 12.717 12.918 12.582 12.735 13.001 12.925 13.243 13.142 13.101 13.043 13.089 13.1 12.661 12.58 12.478 12.657 12.826 12.725 12.732 13.012 13.015 12.782 13.263 13.154 12.697 12.976 12.78 12.616 12.798 12.903 12.966 12.976 13.139 13.01 13.121 12.773 12.617 13.242 12.816 13.286 12.938 12.684 12.775 12.782 13.119 12.995 12.508 12.679 12.878 12.815 13.104 13.061 12.916 12.747 12.97 12.547 12.582 12.543 12.858 12.658 12.96 12.833 12.961 12.946 12.872 12.595 13.048 12.945 12.994 13.24 12.682 12.728 12.923 12.87 12.829 13.472 12.73 12.778 12.739 12.686 12.547 13.07 12.897 13.567 13.779 12.609 13.019 12.564 12.721 13.024 12.59 12.773 12.847 12.827 12.879 13.359 13.508 12.708 13.157 13.116 12.843 13.136 12.527 12.721 12.887 13.028 12.903 12.579 12.712 12.829 12.71 12.736 12.715 12.681 12.651 12.675 12.871 13.599 13.123 12.874 12.83 12.757 12.929 12.695 13.231 12.631 12.934 12.799 12.883 12.921 12.944 12.711 13.246 12.961 13.048 12.846 12.833 12.7 12.853 12.906 12.914 12.748 12.717 13.992 12.871 12.81 13.232 12.712 13.429 12.71 12.977 12.957 12.828 12.938 13.269 12.842 13.579 12.986 12.579 12.754 12.62 13.023 12.878 12.84 12.665 12.67 12.604 12.919 12.718 12.831 12.86 12.732 13.259 12.666 12.682 13.019 12.591 12.773 13.6 13.573 12.575 12.7 12.925 13.434 13.571 13.451 12.868 12.706 13.056 12.927 12.763 12.686 12.742 12.602 12.309 12.562 12.974 13.231 12.866 12.804 13.061 13.095 13.201 12.845 12.52 12.967 12.744 12.564 12.904 12.709 13.049 12.814 12.82 12.877 12.842 12.93 12.859 12.957 13.068 12.783 12.872 12.811 12.669 13.365 12.823 13.167 13.229 12.851 12.795 12.553 12.693 12.936 12.797 12.703 12.778 12.704 12.814 12.773 12.767 12.795 12.997 13.043 13.07 13.395 12.944 13.56 12.593 12.737 12.714 12.919 12.702 13.393 12.791 12.668 12.853 12.748 12.861 12.636 13.102 12.971 12.86 13.021 13.004 13.151 13.213 12.898 12.756 12.822 12.948 12.774 12.806 13.416 13.019 12.71 12.766 12.532 12.398 12.65 12.503 12.562 12.801 12.632 12.691 12.823 13.182 12.797 12.733 12.794 12.932 13.02 12.593 12.803 13.264 13.076 12.7 12.792 12.578 12.746 12.863 12.467 12.69 12.864 13.055 12.502 12.852 12.904 12.617 13.184 13.614 12.632 12.927 12.697 12.518 12.705 12.57 12.369 13.282 12.92 12.956 12.735 12.914 12.871 12.707 12.647 13.141 12.754 12.547 12.78 12.96 12.886 12.581 12.733 12.515 12.641 12.889 12.87 12.994 13.174 12.825 12.682 12.624 12.95 12.999 12.565 12.967 12.825 12.647 12.723 12.394 12.57 12.808 12.535 12.564 12.486 12.683 12.792 12.948 12.793 12.806 12.517 12.66 12.439 12.469 12.605 12.705 12.679 12.645 12.973 12.774 12.723 12.715 12.625 13.046 12.736 12.908 12.864 12.866 12.586 12.639 12.467 13.008 12.581 12.65 12.718 13.067 12.483 13.277 12.712 12.667 12.533 12.329 12.725 12.664 12.667 12.547 12.539 12.828 12.999 13.16 13.119 12.693 12.756 12.696 12.638 13.313 13.033 12.872 12.79 12.695 12.721 12.817 12.93 12.951 12.889 12.39 12.938 12.907 12.671 12.789 12.455 12.652 12.818 12.715 13.03 12.832 13.35 12.804 12.98 12.681 12.677 12.694 12.684 12.552 12.765 13.185 12.654 12.86 12.325 12.744 12.345 12.782 12.84 12.757 12.79 12.902 12.747 12.886 12.902 12.78 12.62 12.374 12.543 12.915 12.972 12.53 12.885 12.733 12.802 12.883 12.785 13.108 13.049 13.17 12.497 12.892 12.936 13.091 12.586 13.304 13.388 13.041 13.137 12.934 12.975 12.772 12.989 12.82 12.987 12.769 12.709 13.017 12.65 13.116 13.179 12.913 12.737 12.619 12.798 12.951 12.971 13.371 12.946 13.046 12.966 13.251 12.662 12.712 12.682 12.953 12.627 12.535 13.177 13.146 13.588 13.577 13.042 12.781 13.244 13.08 12.878 12.836 12.877 12.823 13.034 12.925 12.993 12.729 13.171 12.593 12.778 12.751 12.781 12.582 12.866 12.511 12.91 13.281 12.758 13.279 12.55 13.023 12.526 12.613 13.077 12.71 12.822 12.777 12.827 12.827 13.128 12.683 12.854 13.202 12.721 12.881 12.993 13.245 12.856 13.065 12.996 13.014 12.915 13.027 12.924 12.864 13.025 12.865 13.035 13.197 12.742 12.964 12.912 13.035 12.898 13.156 13.418 120.9963797_MZ 3-Mercaptolactic acid Un 1.0 None None None None 3-Mercaptolactic acid is a thiol that has been confirmed to be found in urine (PMID 8852041). C3H6O3S None None None 11.569 13.04 13.162 12.649 12.938 11.902 12.588 12.963 12.54 12.519 12.798 12.87 13.095 13.395 13.478 13.159 13.022 12.933 12.72 12.663 12.701 13.851 11.847 12.234 12.669 13.254 13.706 11.988 12.592 15.08 12.428 12.747 13.125 14.508 14.404 12.897 13.172 12.447 13.161 13.124 12.799 12.625 12.662 13.2 13.083 13.902 12.51 16.027 12.991 12.777 12.77 12.764 12.548 13.011 12.944 12.933 12.811 12.738 12.956 12.823 12.47 12.625 12.005 12.859 13.043 12.776 13.419 13.169 12.691 12.851 13.116 14.884 13.848 12.37 11.78 13.494 14.85 14.432 12.586 14.684 12.607 13.085 13.351 12.372 12.79 14.016 14.045 15.044 12.872 12.771 13.012 13.041 12.966 12.865 13.023 13.208 12.632 12.045 12.859 12.388 12.973 14.304 13.046 13.487 12.671 12.615 12.391 12.907 13.213 12.978 12.906 12.419 12.699 13.015 12.706 13.755 12.461 11.418 12.558 13.301 12.794 12.622 12.783 12.609 12.089 12.804 12.487 11.86 12.913 11.733 12.642 12.626 13.103 13.075 13.131 14.581 12.816 12.412 12.323 12.3 13.218 12.836 13.494 12.695 12.659 12.974 12.928 14.548 12.648 13.185 13.219 12.86 12.608 12.453 13.058 12.984 13.179 12.857 12.859 13.041 13.286 13.098 13.186 14.152 11.947 11.662 13.513 12.74 12.843 14.36 14.078 13.33 13.355 12.187 13.086 12.739 14.038 15.226 13.015 12.602 13.167 13.228 13.364 12.647 13.418 12.093 12.658 13.138 12.841 12.844 12.877 12.926 13.024 12.374 13.092 13.045 11.92 12.949 12.272 12.545 12.507 12.945 12.557 12.881 12.663 12.879 12.36 12.999 12.704 12.919 13.098 13.019 12.762 13.707 12.459 13.273 12.481 12.476 12.557 12.766 12.64 12.779 14.472 12.344 12.501 12.823 12.284 12.252 13.57 12.381 12.736 13.233 12.966 12.433 12.906 11.392 12.559 13.114 12.913 12.614 14.332 12.886 13.128 13.211 12.433 13.247 12.141 12.747 12.211 12.908 12.809 12.371 11.932 13.356 12.811 12.616 15.131 13.506 14.567 13.247 13.061 12.694 12.502 12.638 12.63 12.487 12.647 12.826 12.588 12.646 13.669 13.628 12.69 13.036 13.03 12.793 12.567 12.706 12.882 12.517 12.649 13.645 12.955 13.411 12.911 13.232 12.982 13.225 12.754 13.384 13.092 12.521 13.079 12.989 13.422 12.99 12.833 13.03 12.666 12.737 12.59 13.094 12.889 13.208 12.892 13.311 13.03 12.936 12.438 12.88 12.991 13.158 12.713 12.812 12.67 12.92 12.974 13.276 12.817 13.056 12.952 12.755 12.531 12.244 12.419 12.783 13.199 12.866 12.576 11.966 13.51 13.367 12.987 12.426 12.0 14.761 12.105 12.09 13.337 13.347 12.555 12.39 12.816 12.451 12.84 12.211 12.627 12.336 12.589 12.379 12.609 13.405 12.753 12.055 12.572 12.929 12.662 12.551 12.063 13.016 12.895 12.733 12.583 12.578 12.776 12.858 13.057 11.786 12.394 12.818 12.39 12.726 12.551 12.786 13.483 13.41 13.156 12.876 12.486 13.15 13.116 12.887 12.899 14.594 12.968 12.495 13.109 13.128 12.713 12.626 12.574 12.432 12.713 12.719 12.743 12.56 13.513 12.827 13.464 13.204 13.196 12.267 13.145 12.804 13.009 12.393 13.886 12.836 12.382 12.187 12.694 12.983 13.009 13.499 13.111 12.447 12.975 12.988 13.132 12.72 12.74 11.512 12.491 12.69 12.834 13.007 12.48 12.706 13.475 12.39 12.802 12.186 12.798 12.934 12.781 12.931 11.899 12.072 12.782 12.622 12.621 13.05 11.978 12.223 12.931 12.769 12.791 12.279 13.096 12.751 12.276 13.084 14.617 12.853 13.391 13.81 12.439 13.344 12.911 13.172 12.861 13.085 13.79 12.417 13.377 13.254 13.099 12.367 12.429 12.593 12.845 12.769 13.08 13.137 12.2 12.201 12.872 12.254 13.045 12.678 13.471 12.621 14.011 12.612 12.69 12.693 12.505 12.914 13.374 12.844 13.162 12.81 12.585 13.488 14.703 12.202 12.909 12.913 12.389 12.408 12.652 12.962 13.294 13.057 12.681 12.632 13.123 13.181 13.064 13.959 13.433 12.85 11.993 12.942 12.463 13.174 14.099 13.515 12.811 13.159 14.113 14.434 13.032 12.781 13.96 14.635 13.612 12.56 12.689 12.899 13.216 10.991 13.359 12.773 12.831 13.235 12.977 12.852 12.917 13.127 13.274 13.01 12.802 13.256 13.105 12.509 12.65 12.776 12.886 13.329 12.827 13.773 13.822 12.809 12.574 13.29 13.502 12.84 13.456 12.991 13.779 12.62 12.778 13.936 12.73 12.735 12.8 14.648 14.417 12.383 13.143 12.151 14.498 12.524 12.661 13.865 12.562 13.336 12.307 11.983 14.07 13.027 12.85 13.394 12.879 12.688 12.969 13.024 13.665 13.14 13.029 13.236 13.409 13.09 12.817 13.621 12.869 13.305 13.074 13.021 12.912 12.852 13.078 12.41 13.018 13.535 12.595 12.695 121.0294623_MZ Benzoic acid Un 1.0 None None None None Benzoic acid, C6H5COOH, is a colourless crystalline solid and the simplest aromatic carboxylic acid. Benzoic acid occurs naturally free and bound as benzoic acid esters in many plant and animal species. Appreciable amounts have been found in most berries (around 0.05%). Cranberries contain as much as 300-1300 mg free benzoic acid per kg fruit. Benzoic acid is a fungistatic compound that is widely used as a food preservative. It often is conjugated to glycine in the liver and excreted as hippuric acid. Benzoic acid is a byproduct of phenylalanine metabolism in bacteria. It is also produced when gut bacteria process polyphenols (from ingested fruits or beverages). C7H6O2, 4-Hydroxybenzaldehyde None None None 13.341 13.627 14.115 13.809 14.682 15.386 13.737 13.276 13.661 14.755 13.668 13.505 13.737 13.556 15.819 13.506 13.705 13.929 13.746 13.757 13.682 13.386 13.7 14.197 14.012 13.904 14.449 13.261 14.111 13.891 13.743 13.929 13.717 13.635 14.608 13.587 13.504 13.969 13.567 13.806 13.669 13.311 13.775 13.748 13.933 13.811 14.451 13.746 13.847 13.405 14.731 14.478 13.808 14.241 15.14 14.864 13.552 13.428 14.59 13.726 13.534 14.165 13.522 13.671 14.007 13.692 13.373 14.36 13.338 13.67 13.832 13.745 13.459 13.506 13.401 13.588 13.548 13.83 13.541 13.947 13.423 14.032 13.512 13.094 13.387 13.777 14.053 13.619 13.511 13.536 13.656 13.497 13.829 13.499 13.451 13.894 13.542 13.246 13.553 14.348 13.833 13.276 13.914 13.621 13.478 14.33 14.023 13.542 13.534 13.507 13.562 13.661 13.86 13.55 14.184 13.358 13.463 13.103 13.834 13.845 13.589 13.512 13.514 13.643 13.482 13.485 13.212 13.416 13.92 13.296 13.675 13.97 14.578 13.535 13.505 13.824 13.53 15.073 13.781 13.767 14.06 14.142 14.008 13.821 13.752 13.92 13.778 13.633 13.917 13.43 13.697 14.629 13.729 13.621 13.984 13.67 13.634 13.955 13.463 13.712 13.866 14.004 13.768 13.654 14.053 13.673 13.89 13.577 13.605 13.661 15.771 13.823 14.066 13.334 13.854 13.686 13.446 13.874 14.203 13.365 14.037 13.54 13.635 13.691 13.578 13.779 13.473 13.645 13.596 13.734 13.424 13.643 13.912 14.291 13.711 13.714 14.481 14.206 13.894 13.861 13.492 13.574 13.403 13.885 13.728 13.648 13.276 13.861 13.459 13.513 13.493 13.71 13.477 13.613 13.907 13.792 13.646 13.517 13.255 13.568 13.367 13.242 13.577 14.098 13.224 13.583 12.867 13.772 14.109 13.439 14.249 14.006 13.681 13.904 13.56 13.47 13.598 13.792 13.933 14.009 13.549 13.384 13.912 13.596 14.008 14.194 13.684 13.636 13.53 13.71 13.675 13.554 13.817 14.272 13.675 13.77 13.663 13.772 14.342 14.249 13.873 13.561 13.732 13.508 13.576 13.481 13.559 14.105 13.524 14.901 13.664 14.11 13.113 13.434 13.507 13.559 13.376 13.665 13.905 13.706 13.759 14.033 13.618 13.837 13.733 14.462 13.884 14.079 13.846 13.798 13.489 13.611 14.168 13.573 13.248 13.372 13.729 13.691 13.794 13.723 13.499 13.633 13.707 13.375 13.76 13.903 13.917 13.567 13.955 13.589 13.932 13.781 13.654 13.753 13.813 13.452 13.589 13.454 13.378 13.725 13.365 13.35 13.892 13.855 13.975 13.501 14.104 13.693 14.198 14.405 14.214 13.783 13.489 13.853 14.972 13.756 13.853 13.663 13.498 13.766 13.983 13.534 13.468 13.684 13.777 13.341 13.442 13.794 13.616 14.695 13.923 13.468 13.81 13.515 13.482 13.649 13.756 13.548 14.821 13.703 13.709 13.713 13.59 14.412 13.744 13.578 14.121 13.959 14.027 13.632 13.564 14.053 13.687 13.696 13.35 14.93 13.63 13.765 14.852 13.907 13.685 13.555 13.497 13.796 13.969 13.567 13.883 13.853 13.541 13.884 13.339 13.62 14.174 13.434 14.33 13.552 13.719 13.342 14.081 15.631 13.775 13.414 14.01 13.914 13.614 13.938 13.767 13.625 13.379 13.702 13.554 13.856 14.085 13.286 13.544 13.165 13.832 13.759 14.042 14.107 13.542 13.744 13.674 13.341 13.558 14.175 13.614 13.509 13.721 13.571 13.455 13.56 14.711 13.398 13.448 13.443 13.617 13.651 13.644 13.802 14.23 13.705 13.492 13.448 13.533 13.72 13.757 14.004 13.331 14.502 13.495 13.801 13.908 14.024 13.875 14.126 13.44 13.678 13.635 14.255 13.992 13.391 13.689 13.748 13.452 13.807 13.864 13.763 13.406 13.763 13.632 13.556 13.574 14.084 13.594 13.879 13.439 13.237 13.923 13.374 13.41 13.425 14.042 15.187 14.199 13.905 13.541 15.245 13.671 14.117 13.682 13.62 13.461 13.528 14.252 13.956 13.693 17.563 13.6 13.397 13.519 13.589 13.834 14.418 13.834 13.652 13.82 13.741 13.439 13.2 13.874 14.027 13.664 13.36 13.618 13.626 13.638 13.67 13.738 13.897 14.074 13.729 13.67 13.465 13.943 13.456 13.704 13.593 14.185 13.784 14.113 13.698 13.596 13.756 14.023 13.744 13.847 13.43 13.493 13.52 13.705 13.382 13.657 13.738 13.665 14.062 13.82 13.749 13.841 13.662 13.495 13.534 13.861 13.675 13.678 14.345 14.366 13.614 14.274 13.95 13.601 13.359 13.483 13.535 13.608 13.572 13.124 13.669 13.718 13.593 14.591 13.352 13.613 13.571 13.645 14.06 13.864 14.628 14.116 13.658 13.531 14.043 13.587 14.482 13.68 13.616 13.296 13.521 14.114 13.926 13.841 14.229 14.01 13.707 13.831 14.281 14.009 13.879 13.726 14.003 13.766 13.568 13.68 13.545 13.503 13.576 13.655 13.701 121.0405399_MZ Niacinamide Un 1.0 None None None None Niacinamide or vitamin B3 is an important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. Niacinamide is used to increase the effect of radiation therapy on tumor cells. Niacin (nicotinic acid) and niacinamide, while both labeled as vitamin B3 also have different applications. Niacinamide is useful in arthritis and early-onset type I diabetes while niacin is an effective reducer of high cholesterol levels. C6H6N2O None None None 14.035 13.9 13.901 14.555 14.309 14.021 13.799 13.928 13.556 13.896 14.605 14.129 14.173 14.376 14.841 14.735 14.121 14.098 14.024 14.307 13.991 13.987 14.058 13.963 14.307 14.078 13.978 14.43 14.003 13.682 13.886 13.856 13.578 13.722 14.073 14.296 14.078 13.651 13.915 14.515 13.835 13.766 13.609 14.161 13.863 13.703 13.67 13.656 14.671 14.54 14.24 14.212 13.319 13.754 14.092 14.841 14.384 14.082 13.878 14.03 14.992 13.832 13.803 14.531 14.953 14.025 14.146 14.186 13.704 14.045 14.601 14.206 13.606 13.556 13.774 14.043 13.562 13.569 13.626 13.691 14.747 14.606 13.815 13.607 13.733 13.829 14.115 13.518 13.884 14.261 13.306 13.637 14.175 13.974 13.825 13.773 13.819 13.458 14.374 13.887 14.651 13.71 13.9 14.117 13.866 13.837 13.866 13.89 14.093 14.118 13.856 13.178 13.932 13.789 14.512 14.577 13.426 13.607 13.865 14.593 13.857 13.957 14.138 14.088 14.23 13.902 13.929 13.188 13.793 13.873 13.923 13.835 13.94 14.078 14.008 14.585 13.975 14.181 14.213 13.792 13.915 14.875 14.114 14.279 13.969 14.048 14.239 13.839 13.761 13.397 13.969 14.062 14.26 14.527 13.931 13.545 14.088 14.228 14.006 13.996 13.846 14.393 14.039 13.916 14.137 14.124 13.865 13.913 13.824 14.256 13.946 14.238 14.403 14.715 14.335 14.621 13.556 13.329 14.312 14.098 13.896 13.764 13.897 14.174 14.49 13.867 13.763 13.99 13.927 14.194 13.953 14.044 14.019 14.754 14.093 13.977 14.109 14.21 13.867 14.317 13.727 13.821 13.477 13.648 13.954 13.977 13.927 13.546 14.033 13.561 13.984 14.251 13.638 14.018 14.36 14.174 14.033 14.137 14.394 14.406 13.99 14.147 13.598 13.771 14.499 14.308 13.814 13.946 13.672 13.651 14.143 14.166 13.805 13.829 14.777 13.758 14.708 14.661 13.753 14.362 13.663 14.336 13.782 13.9 14.097 14.763 13.966 13.868 13.941 13.817 13.954 13.788 14.163 13.954 14.707 13.423 13.815 13.808 13.933 13.81 13.784 13.801 13.637 13.815 13.975 13.951 13.713 13.896 14.304 14.33 13.607 14.668 14.876 13.937 14.761 13.998 14.152 14.76 13.86 14.026 14.385 14.1 13.793 13.951 14.068 14.394 14.58 13.746 13.749 13.806 14.103 13.954 13.561 13.645 13.535 14.267 13.885 14.355 14.207 14.068 13.771 13.891 14.186 14.202 13.976 14.215 13.744 14.508 13.796 13.5 14.643 14.576 14.505 14.109 14.209 14.515 14.174 13.845 13.934 14.707 14.417 14.529 13.491 14.686 14.902 14.441 14.201 13.982 13.92 14.05 14.449 14.261 13.91 13.964 13.946 13.771 14.572 13.73 13.875 13.822 14.128 14.59 14.469 13.995 13.684 13.791 13.869 14.084 13.925 14.423 14.387 14.639 14.421 13.89 14.938 14.912 14.008 13.981 14.705 14.316 13.976 13.817 13.526 14.596 13.55 14.283 13.814 13.611 13.989 13.956 13.576 14.103 13.969 14.515 14.699 13.671 13.63 13.7 13.752 13.777 13.839 13.568 14.127 13.723 14.234 14.155 13.686 13.482 14.807 14.712 14.339 14.153 14.196 13.69 13.697 13.512 13.96 13.823 14.038 14.19 14.061 13.94 13.484 14.351 14.103 14.272 13.704 13.592 13.603 14.042 13.761 14.455 14.006 14.305 14.678 13.871 13.551 14.388 13.951 14.136 14.346 15.095 14.235 13.932 14.003 13.858 14.356 14.72 13.785 14.032 14.531 14.503 13.784 13.683 13.997 14.322 14.107 14.067 14.409 14.386 14.448 14.131 14.67 14.554 13.558 14.858 14.471 14.255 13.731 13.678 13.698 13.98 13.821 14.091 13.88 13.975 14.652 14.097 14.21 14.413 14.862 13.952 14.325 14.021 13.958 14.011 13.829 13.705 13.735 14.061 14.454 14.108 13.864 14.584 14.129 14.516 13.545 14.279 14.019 13.973 13.778 13.538 13.71 14.134 14.348 13.708 13.836 13.572 13.266 13.868 13.685 13.875 14.168 13.72 13.563 13.91 13.702 15.005 13.628 14.018 13.575 13.809 13.583 13.878 13.6 14.377 13.994 13.784 13.981 14.121 14.027 14.151 14.078 13.613 13.934 13.914 13.571 13.663 13.835 13.825 13.635 13.794 13.745 13.976 14.342 13.456 13.919 13.964 13.753 13.812 13.982 14.062 13.865 14.53 14.616 14.19 14.35 13.995 13.686 13.859 14.735 13.698 14.309 13.593 13.918 14.007 13.675 14.206 14.653 14.108 13.926 13.819 14.084 13.703 13.651 14.289 14.233 13.683 13.988 14.534 14.078 14.21 13.72 13.547 13.905 13.764 13.908 13.728 13.643 13.76 14.04 14.016 13.66 13.548 13.866 14.233 14.607 14.179 13.72 13.918 13.853 14.239 14.58 14.007 13.563 14.605 14.457 13.866 14.084 14.107 13.705 14.43 14.68 14.255 14.404 14.176 13.954 13.705 13.613 13.666 14.148 13.88 14.069 13.991 13.879 13.494 13.595 13.67 122.0247599_MZ Nicotinic acid Un 1.0 None None None None Nicotinic acid, also known as niacin or vitamin B3, is a water-soluble vitamin whose derivatives such as NADH, NAD, NAD+, and NADP play essential roles in energy metabolism in the living cell and DNA repair. The designation vitamin B3 also includes the amide form, nicotinamide or niacinamide. Severe lack of niacin causes the deficiency disease pellagra, whereas a mild deficiency slows down the metabolism decreasing cold tolerance. The recommended daily allowance of niacin is 2-12 mg a day for children, 14 mg a day for women, 16 mg a day for men, and 18 mg a day for pregnant or breast-feeding women. It is found in various animal and plant tissues and has pellagra-curative, vasodilating, and antilipemic properties. The liver can synthesize niacin from the essential amino acid tryptophan (see below), but the synthesis is extremely slow and requires vitamin B6; 60 mg of tryptophan are required to make one milligram of niacin. Bacteria in the gut may also perform the conversion but are inefficient. C6H5NO2, Picolinic acid None None None 12.506 12.35 12.3 12.552 12.579 12.351 12.623 12.561 12.475 12.538 12.463 12.487 12.597 12.487 12.634 12.589 12.432 12.5 12.351 12.463 12.542 12.469 12.6 12.558 12.617 12.657 12.481 12.395 12.606 12.36 12.329 12.29 12.396 12.43 12.583 12.489 12.541 12.726 12.658 12.71 12.357 12.513 12.544 12.663 12.262 12.498 12.333 12.485 12.619 12.508 12.455 12.565 12.405 12.506 12.37 12.587 12.523 12.565 12.719 12.707 12.706 12.738 12.373 12.414 12.869 12.463 12.422 12.808 12.332 12.674 12.78 12.457 12.335 12.301 12.425 12.424 12.306 12.085 12.699 12.488 12.736 12.764 12.438 12.085 12.42 12.501 12.623 12.399 12.481 12.472 12.425 12.409 12.743 12.381 12.667 12.502 12.424 12.13 12.549 12.52 12.704 12.435 12.828 12.744 12.328 12.521 12.411 12.68 12.514 12.447 12.318 13.402 12.49 12.285 12.605 12.629 12.001 12.295 12.6 12.721 12.281 12.481 12.69 12.528 12.32 12.742 12.635 13.233 12.253 12.26 12.4 12.592 12.462 12.608 12.431 12.678 12.605 12.721 12.842 12.454 12.576 12.755 12.813 12.549 12.662 12.722 12.68 12.512 12.369 12.563 12.578 12.827 12.498 12.624 12.579 12.545 12.425 12.503 12.434 12.526 12.747 12.71 12.597 12.446 12.711 12.483 12.407 12.393 12.301 12.522 12.507 12.665 12.829 12.38 12.401 12.469 12.175 12.276 12.594 12.56 12.587 12.363 12.455 12.462 12.586 12.933 12.281 12.526 12.676 12.575 12.375 12.337 12.566 12.519 12.569 12.511 12.596 12.575 13.056 12.481 12.429 12.372 12.526 12.51 12.852 12.648 12.376 12.547 12.464 12.196 12.378 12.565 12.404 12.398 12.598 12.381 12.17 12.573 12.582 12.538 12.687 12.646 12.639 12.678 12.553 12.593 12.478 12.547 12.534 12.264 12.413 12.501 12.486 12.542 12.178 12.417 12.357 12.334 12.567 12.896 12.271 12.64 12.538 12.484 12.359 12.557 12.687 12.518 12.424 12.506 12.531 12.592 12.67 12.675 12.567 12.318 12.305 12.488 12.595 12.727 12.427 12.326 12.567 12.438 12.504 12.325 12.593 12.635 12.588 12.205 12.499 12.459 12.31 12.275 12.516 12.489 12.632 12.809 12.445 12.512 12.797 12.734 12.44 12.883 12.533 13.382 12.579 12.911 12.548 12.531 12.535 12.454 12.292 12.546 12.177 12.338 12.603 12.699 12.583 12.495 12.578 12.467 12.739 12.294 12.526 12.804 12.543 12.253 12.426 12.488 12.499 12.527 12.623 12.648 12.657 12.67 12.698 12.683 12.582 12.627 12.559 12.581 12.421 12.536 12.364 12.379 13.206 12.578 12.525 12.254 12.814 12.659 12.195 12.386 12.599 12.23 12.703 12.557 12.351 12.562 12.643 12.204 12.234 12.464 12.377 12.349 12.501 12.537 12.492 12.373 13.018 12.048 12.417 12.288 12.307 12.266 12.507 12.467 12.955 12.686 12.523 12.342 12.33 12.55 12.366 12.507 12.456 12.36 12.617 12.445 12.572 12.639 12.47 12.677 12.564 12.412 12.437 12.536 12.477 12.364 12.392 12.314 12.646 12.578 12.735 12.362 12.279 12.424 12.522 12.365 12.489 12.462 12.679 12.36 12.473 12.334 12.73 12.593 12.576 12.649 12.617 12.492 12.583 12.548 12.783 12.466 12.648 12.525 12.336 12.419 12.799 12.457 12.597 12.445 12.556 12.34 12.619 12.629 12.937 12.665 12.595 12.359 12.478 12.4 12.237 12.425 12.511 12.379 12.432 12.435 12.357 12.315 12.445 12.381 12.339 12.456 12.421 12.465 12.5 12.611 12.779 12.585 12.248 12.177 12.219 12.44 12.939 12.692 12.305 12.532 12.266 12.53 12.696 12.83 12.594 12.755 12.621 12.636 12.481 12.332 12.57 12.323 12.512 12.484 12.518 12.596 12.63 13.249 12.474 12.682 12.584 12.515 12.462 12.667 12.489 12.648 12.424 12.501 12.636 12.419 12.607 12.411 12.577 12.675 12.747 12.209 12.507 12.124 12.198 12.943 12.289 12.43 12.337 12.252 12.347 12.606 12.405 12.792 12.532 12.544 12.65 12.457 12.377 12.626 13.088 12.447 12.684 12.242 12.487 12.308 12.413 12.718 12.586 12.329 12.397 12.529 12.39 12.331 12.365 12.697 12.517 12.372 12.319 12.542 12.626 12.324 12.547 12.561 12.508 12.533 12.475 12.345 12.35 12.522 12.421 12.434 12.68 12.461 12.498 12.315 12.823 12.436 12.389 12.525 12.525 12.426 12.287 12.49 12.288 12.55 12.467 12.479 12.551 12.544 12.446 12.615 12.978 12.327 12.493 12.687 12.341 12.433 12.525 12.438 12.51 12.468 12.52 12.417 12.897 12.391 12.644 12.281 12.695 12.501 12.524 12.559 12.477 12.762 12.474 12.231 12.382 12.653 12.609 12.621 12.4 12.434 12.528 12.304 12.637 12.505 12.474 12.703 12.763 12.546 12.485 12.898 12.699 12.486 12.55 12.762 12.614 12.27 12.459 12.353 12.383 12.221 12.729 12.756 124.0073856_MZ Taurine Un 1.0 None None None None Taurine is a sulfur amino acid like methionine, cystine, cysteine and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent in part on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions serving as a neurotransmitter in the brain, a stabilizer of cell membranes and a facilitator in the transport of ions such as sodium, potassium, calcium and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants and neonates fed formula milk, and in various disease states. Inborn errors of taurine metabolism have been described. OMIM 168605, an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through 3 generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally. OMIM 145350 describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In 2 with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled. Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurine's anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is because taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurine's role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e., depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney failure and others. (http://www.dcnutrition.com/AminoAcids/). C2H7NO3S None None None 20.746 20.487 21.188 21.05 20.832 20.621 20.701 19.852 20.579 21.753 20.855 21.009 20.32 20.481 20.928 20.815 21.017 20.923 21.223 21.262 20.977 20.722 20.653 21.248 21.367 21.644 21.442 20.126 21.479 20.513 21.127 21.526 20.88 20.913 21.074 20.705 20.765 21.122 21.035 20.792 20.463 20.039 21.116 21.044 21.724 21.239 21.186 21.354 20.882 20.692 21.238 21.436 20.484 21.489 20.727 21.459 20.831 20.813 21.321 20.995 20.691 21.233 20.832 21.087 21.212 20.558 20.408 21.121 20.803 21.053 20.802 20.797 21.054 20.326 20.762 20.717 20.689 21.125 20.958 21.136 20.632 21.234 21.223 20.536 20.435 20.976 21.361 21.07 20.647 20.783 20.991 20.86 20.83 20.885 20.148 21.3 20.095 20.068 20.964 20.658 20.473 20.62 20.856 20.567 20.779 20.797 20.834 20.51 20.786 20.866 20.894 20.435 20.906 20.941 20.379 20.282 20.415 19.981 21.101 20.868 20.989 20.799 20.419 21.199 20.748 19.793 19.474 20.178 21.028 21.18 21.02 21.169 21.386 21.191 20.783 20.98 20.782 19.676 19.921 20.408 21.566 20.864 21.1 21.134 20.845 21.243 20.789 21.214 20.728 20.625 20.297 20.98 20.482 20.558 20.899 20.96 20.73 20.53 20.889 21.018 21.07 21.412 20.989 21.006 21.671 21.398 21.513 20.622 20.191 20.778 21.251 21.234 21.479 20.299 21.147 20.853 20.858 21.452 20.531 20.615 21.309 20.664 20.416 21.041 20.623 20.536 20.716 20.729 20.683 20.522 20.744 20.899 20.707 20.748 19.996 20.66 21.296 21.26 20.234 19.868 20.95 20.256 20.734 20.854 20.775 20.577 20.347 21.349 20.874 20.149 20.654 21.123 20.599 21.056 20.941 20.955 21.043 21.406 20.646 20.881 19.846 19.97 20.371 20.796 20.124 20.863 19.584 19.624 21.064 20.626 21.238 20.7 21.084 21.124 21.226 20.765 20.602 21.047 21.523 21.265 20.851 20.886 21.168 20.594 20.63 20.622 20.906 20.821 20.571 20.991 20.948 21.052 21.664 21.233 20.624 21.356 20.721 20.965 20.86 21.153 21.306 20.872 20.634 20.492 20.49 20.572 20.622 21.291 20.511 20.794 21.504 20.272 20.477 20.592 20.708 20.489 20.186 20.632 20.927 20.955 21.253 21.181 20.525 21.384 21.406 20.996 20.898 20.999 21.103 20.806 20.72 21.244 21.208 20.332 20.562 20.508 21.226 21.028 20.872 21.349 21.034 20.784 20.772 20.574 20.964 21.251 21.197 21.126 21.349 20.909 20.602 20.882 20.537 21.053 20.843 20.844 20.931 21.09 20.607 20.967 20.399 20.529 20.568 21.022 21.372 20.76 20.807 20.661 20.494 21.412 21.429 20.913 21.08 21.147 21.436 20.939 20.796 21.257 20.795 21.157 21.202 20.983 20.746 21.229 21.339 20.855 21.065 21.219 21.005 20.641 20.791 20.908 20.733 20.68 20.872 21.012 21.068 20.974 21.105 21.068 21.18 21.186 21.096 21.221 21.355 20.877 21.165 21.351 21.345 20.899 21.553 20.896 21.373 21.005 20.495 20.981 20.604 21.379 20.934 21.434 20.345 21.096 20.711 21.122 20.748 20.584 21.106 20.652 20.577 20.498 20.4 19.866 20.898 20.419 20.665 20.805 21.067 20.497 20.986 21.124 20.757 20.701 20.635 20.364 20.228 20.733 20.973 20.83 20.139 21.315 20.258 21.069 20.583 20.487 20.667 20.443 21.11 20.902 20.409 20.924 20.734 20.95 20.99 20.471 20.825 20.103 20.699 20.633 20.855 20.241 20.918 21.361 20.597 20.636 20.672 20.642 20.783 21.05 20.666 21.111 21.234 21.037 20.653 21.055 20.955 21.008 20.319 21.294 20.992 21.523 21.196 20.986 21.125 21.353 21.093 20.949 20.271 21.125 21.02 20.96 21.023 21.124 20.811 21.173 20.847 21.026 21.235 20.655 20.812 20.667 20.617 20.763 20.415 21.102 20.791 21.004 20.893 20.564 21.187 20.652 20.957 20.399 21.113 20.723 20.984 20.66 20.585 21.09 20.576 21.18 20.974 20.922 20.065 20.809 21.262 21.144 21.115 21.391 21.011 20.706 20.444 20.644 21.119 20.734 20.939 20.511 21.159 20.956 20.876 20.563 21.284 21.304 20.905 20.599 20.796 20.952 20.503 20.514 20.794 20.847 20.793 20.921 20.844 20.885 21.495 20.911 21.088 20.879 21.376 20.785 21.537 20.61 20.774 20.74 20.749 21.181 21.042 20.461 20.632 20.705 20.799 20.352 20.665 21.111 21.213 21.359 21.186 21.04 20.574 20.737 20.345 20.456 21.071 21.201 21.276 21.221 21.061 20.565 21.079 20.98 20.931 20.717 21.136 21.128 20.875 20.909 19.844 21.169 20.744 20.652 21.565 20.489 20.46 20.795 20.489 20.976 20.979 21.041 21.304 21.316 20.937 20.732 20.659 21.093 21.152 20.736 20.489 19.27 20.418 21.068 21.47 21.776 21.266 21.165 21.249 20.838 21.063 21.519 21.07 21.021 21.21 20.773 20.439 20.952 20.952 20.526 20.825 20.993 145.0393000_MZ Thymine Un 1.0 None None None None C5H6N2O2 None None None 12.558 12.813 12.832 12.833 13.415 12.706 13.012 12.756 12.869 12.913 12.837 12.508 12.835 12.871 13.106 13.092 12.928 12.803 12.785 13.024 13.135 12.846 12.9 13.765 12.88 12.827 12.911 12.875 13.006 12.524 13.01 13.054 12.613 12.523 12.986 12.873 12.962 13.327 12.973 13.149 12.875 12.96 12.696 13.104 12.769 13.016 12.435 12.505 13.053 12.973 12.972 12.999 12.57 13.103 12.866 12.974 12.565 12.901 12.533 13.152 13.084 12.62 12.859 12.614 13.555 12.762 12.778 13.319 12.971 13.006 12.86 12.799 13.489 12.591 12.901 12.845 12.576 12.714 12.985 12.957 13.087 13.138 12.943 12.62 12.664 13.003 12.97 12.685 12.828 12.776 12.45 12.683 12.955 12.779 13.762 12.779 12.751 12.445 12.903 12.87 12.99 12.934 12.62 12.958 12.917 12.985 12.865 12.81 12.937 12.82 12.936 14.519 12.996 12.792 13.041 12.735 12.458 12.581 13.126 13.044 12.875 12.996 12.692 12.795 12.897 12.222 12.45 12.605 12.878 12.93 12.908 13.083 12.75 13.211 13.184 12.944 13.138 12.683 12.805 12.747 13.046 13.163 12.865 13.106 12.964 13.093 12.933 12.966 12.628 12.685 12.921 12.98 12.879 12.955 12.903 12.681 12.887 12.799 12.969 12.842 13.574 13.127 13.128 12.929 13.055 13.017 12.888 12.732 12.676 12.896 12.806 13.223 13.327 12.736 12.992 13.001 12.779 12.514 12.882 13.216 13.054 12.705 12.735 12.915 12.513 13.865 12.835 12.97 12.838 12.854 12.736 12.872 13.248 12.873 12.772 12.811 12.982 13.056 13.81 12.551 12.978 12.732 12.83 12.852 12.88 12.877 12.734 12.48 12.962 12.667 12.832 13.183 12.71 13.068 12.965 12.974 12.877 13.179 12.832 12.926 12.24 12.279 12.663 12.821 13.021 13.085 12.733 12.761 12.961 12.65 12.629 12.77 12.892 12.878 12.668 12.659 12.789 12.775 12.995 13.31 12.809 12.92 12.948 12.708 12.859 12.641 13.028 12.859 12.902 12.741 13.239 12.918 13.235 13.127 13.079 13.064 12.764 12.766 13.025 12.871 13.001 12.807 13.102 12.855 12.837 12.835 12.615 12.692 13.095 12.779 12.902 12.853 12.99 12.822 12.815 12.978 12.798 12.971 12.888 13.002 13.221 12.915 12.699 13.318 12.839 13.564 12.7 14.153 12.783 12.86 13.023 13.184 12.637 13.196 12.625 12.939 13.034 13.327 13.005 13.023 12.614 12.862 12.871 12.578 13.084 13.102 13.042 12.796 13.007 12.876 13.042 13.011 12.951 13.071 13.02 12.952 12.992 13.055 13.028 12.98 12.722 12.948 13.104 12.899 12.705 12.637 13.278 13.172 12.943 12.342 13.438 13.179 12.708 12.964 13.017 12.665 12.904 13.023 13.028 13.02 13.066 12.687 12.674 13.034 13.038 12.845 13.065 13.045 12.94 12.758 14.388 12.229 12.577 12.299 12.582 12.492 12.947 12.878 13.041 12.866 12.874 12.722 12.614 12.999 12.761 12.949 12.694 12.937 13.197 13.02 13.238 13.195 13.055 13.048 12.997 12.796 12.692 13.054 12.891 12.982 12.903 12.731 12.907 12.642 12.989 12.878 12.762 12.787 12.517 13.165 12.785 12.683 13.149 12.565 12.804 12.658 13.213 12.745 13.075 13.181 12.941 12.795 12.637 12.962 12.845 12.82 12.925 12.745 12.47 12.97 13.315 12.943 12.796 12.752 12.818 12.644 12.965 13.018 13.642 12.964 12.911 12.649 13.508 12.846 12.741 12.679 13.5 12.77 13.126 12.614 12.753 12.626 12.897 12.502 12.787 12.862 12.718 12.84 12.963 13.015 13.038 12.811 12.713 12.504 12.507 12.579 13.996 12.996 12.757 12.935 12.914 12.773 12.887 13.153 12.873 12.611 12.822 13.324 12.632 12.842 12.945 12.666 12.613 12.497 13.128 13.014 13.067 14.256 13.304 13.385 12.966 12.958 12.668 12.694 12.946 13.127 12.743 12.836 13.057 12.781 12.944 12.844 12.998 13.453 13.116 12.807 12.835 12.583 12.527 13.081 12.741 12.806 12.657 12.683 12.252 13.036 12.551 13.208 12.776 12.735 12.732 12.681 12.66 13.031 14.171 12.889 13.661 12.685 12.862 12.847 13.016 13.055 13.133 12.544 12.92 12.891 12.605 12.769 12.737 13.042 12.88 12.721 12.796 13.061 13.149 12.746 12.999 13.005 12.79 12.814 13.14 12.902 12.714 12.928 12.859 12.663 13.079 12.916 12.787 12.993 13.03 12.554 12.693 12.907 12.847 13.083 12.78 12.895 12.612 12.889 12.671 12.658 13.081 12.883 12.927 13.051 13.225 12.647 12.869 12.863 12.923 13.048 13.154 12.873 12.956 12.948 12.923 13.175 12.8 12.772 13.168 12.663 12.913 12.985 12.949 13.16 13.152 13.198 13.015 12.958 13.241 13.29 12.894 13.078 12.842 13.188 13.044 12.692 12.977 12.934 13.007 13.19 13.301 13.07 12.603 13.188 13.173 13.088 13.123 13.15 13.108 12.87 13.028 12.845 12.969 12.584 12.906 13.742 126.0561139_MZ (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate Un 1.0 None None None None C6H9NO2 None None None 11.814 12.234 11.958 12.123 12.52 11.887 12.182 11.953 11.934 12.235 12.011 11.862 12.171 12.117 12.171 12.2 12.105 12.058 11.836 12.111 12.179 12.127 11.948 12.874 12.283 12.006 12.173 12.139 12.019 12.088 11.983 11.952 11.894 11.748 12.225 12.078 12.236 12.311 12.297 12.358 12.057 12.09 11.951 12.247 12.622 11.976 11.851 11.751 12.081 12.124 12.191 12.317 11.891 12.088 12.155 12.215 11.909 12.102 12.109 12.34 12.235 12.176 12.158 11.942 12.77 12.087 12.017 12.443 11.983 12.104 12.232 12.072 12.61 11.937 12.253 12.028 11.865 11.902 12.209 12.268 12.375 12.333 11.879 11.673 11.726 12.294 12.196 11.677 11.967 12.054 11.736 11.835 12.163 12.133 13.011 11.971 12.053 11.772 12.139 12.279 12.317 12.167 12.299 12.202 12.074 12.337 12.14 12.003 12.208 11.936 12.004 13.345 12.064 11.876 12.044 12.124 11.482 11.97 12.247 12.263 11.855 12.111 12.046 12.22 12.188 11.914 12.0 11.814 12.251 11.801 12.171 12.109 11.759 12.271 12.146 12.118 12.412 12.193 12.432 12.036 12.216 12.525 12.137 12.257 12.16 12.521 12.323 11.972 11.816 11.987 12.043 12.541 12.047 12.178 12.061 11.9 12.127 12.07 11.984 12.143 12.695 12.429 12.216 12.139 12.276 11.93 12.216 11.797 11.89 12.195 12.146 12.24 12.358 12.062 12.088 12.264 12.071 11.658 12.368 12.502 12.13 11.848 11.889 11.937 11.954 12.112 11.94 12.156 12.083 12.116 12.069 12.086 12.354 12.147 12.08 11.997 12.336 12.161 12.696 11.832 12.139 11.772 11.995 11.923 12.249 12.102 12.145 11.885 12.074 11.858 11.962 12.355 11.816 12.475 12.309 12.318 11.86 12.368 12.218 12.284 12.153 12.08 11.682 12.043 11.822 11.953 12.333 12.511 12.061 11.707 11.922 12.094 12.107 11.887 11.689 11.767 12.057 11.94 12.251 12.546 11.984 11.963 12.069 12.119 11.983 12.058 12.215 12.126 12.189 11.986 12.134 12.231 12.244 12.257 12.272 12.128 11.942 11.908 12.494 12.0 12.25 11.827 12.265 12.089 12.127 12.08 11.895 12.316 12.212 11.612 12.106 11.858 12.004 12.111 12.019 11.818 12.162 12.169 12.302 12.064 12.298 12.166 11.957 12.329 11.88 12.875 11.978 13.173 12.093 11.834 12.051 12.165 11.675 12.303 11.858 11.977 12.226 12.284 12.334 12.092 11.861 11.897 11.97 11.831 12.158 12.33 12.206 11.945 11.946 12.343 12.335 12.17 12.116 12.389 12.219 12.361 12.415 12.179 12.4 12.212 12.16 12.269 12.272 12.142 11.751 11.783 12.408 12.421 12.056 11.832 12.579 12.271 11.888 12.14 12.378 11.85 12.094 12.185 12.002 12.158 12.058 11.847 12.003 12.136 12.254 11.927 12.182 12.278 12.08 12.261 13.14 11.48 12.034 11.677 11.843 11.597 12.211 12.084 12.577 12.116 11.963 11.902 11.733 12.121 12.031 12.053 11.845 11.981 12.419 12.088 12.629 12.284 12.21 12.167 12.037 11.95 11.874 12.27 12.285 12.117 12.026 11.796 12.135 11.905 12.382 11.862 11.825 11.98 11.628 12.362 11.929 12.067 12.293 12.003 12.045 11.811 12.347 12.038 12.138 12.343 12.282 12.1 12.019 11.981 12.177 12.061 12.046 12.103 11.899 12.087 12.443 11.987 12.103 11.966 12.025 11.587 12.239 12.107 12.707 12.219 12.057 11.998 12.536 11.931 12.102 11.992 12.597 11.907 12.288 11.827 11.938 11.89 12.126 11.577 12.075 12.018 11.941 12.05 12.035 12.161 12.334 12.013 11.981 11.712 11.458 11.872 13.09 12.344 11.748 12.254 12.082 11.867 12.231 12.16 11.93 12.174 12.097 12.496 11.954 12.008 12.296 11.872 11.813 11.665 12.152 12.134 12.25 12.128 12.552 12.468 12.276 12.147 11.81 11.899 12.117 12.33 11.799 12.066 11.768 11.907 12.201 11.901 12.165 12.694 12.252 11.689 12.101 11.707 11.335 12.56 11.719 11.968 11.892 11.916 11.738 12.237 11.921 12.388 12.16 12.011 12.183 12.106 11.894 12.259 13.315 12.016 12.84 11.848 12.094 11.98 12.124 12.35 12.377 11.548 12.028 11.833 11.973 11.875 11.971 12.192 12.251 11.898 11.933 12.338 12.373 11.911 12.205 12.298 11.994 12.277 12.367 11.976 11.808 12.191 12.012 11.867 12.403 12.1 11.997 12.183 12.265 11.939 11.98 11.917 12.116 12.285 11.957 12.075 11.782 12.037 11.829 11.9 12.158 12.154 12.139 12.093 12.697 11.779 12.118 12.118 11.943 12.057 11.966 11.976 12.388 12.286 11.868 12.186 12.067 12.192 12.381 11.726 12.184 12.302 12.29 12.378 12.39 12.251 11.888 11.854 11.99 12.336 12.171 12.39 12.047 12.499 12.08 11.98 12.208 12.055 12.147 12.309 12.598 12.253 12.075 12.616 12.409 12.241 12.202 12.47 12.298 11.785 12.124 11.897 11.942 11.613 12.396 12.954 128.0353384_MZ Pyroglutamic acid Un 1.0 None None None None Pyroglutamic acid is a cyclized derivative of L-glutamic acid. It is an uncommon amino acid derivative in which the free amino group of glutamic acid cyclizes to form a lactam. It is formed nonenzymatically from glutamate, glutamine, and gamma-glutamylated peptides, but it can also be produced by the action of gamma-glutamylcyclotransferase on an L-amino acid. Elevated blood levels may be associated with problems of glutamine or glutathione metabolism. This compound is found in substantial amounts in brain tissue and other tissue in bound form, especially skin. Also present in plant tissues. It is sold, over the counter, as a "smart drug" for improving blood circulation in the brain. C5H7NO3, 1-Pyrroline-4-hydroxy-2-carboxylate, N-Acryloylglycine, Pyrrolidonecarboxylic acid, Pyrroline hydroxycarboxylic acid None None None 16.585 16.489 16.239 16.634 16.472 16.339 16.913 16.344 16.854 16.643 16.51 16.333 16.633 16.523 16.557 16.609 16.406 16.522 16.186 16.329 16.706 16.879 16.605 16.868 16.565 16.553 16.11 16.27 16.413 15.944 16.675 16.511 16.462 16.407 16.272 16.143 16.453 16.957 16.337 16.685 16.503 16.225 16.624 16.564 16.536 16.565 16.417 16.194 16.506 16.356 16.513 17.196 17.198 16.62 16.571 16.557 16.28 16.653 16.348 16.486 16.51 16.553 16.553 16.585 16.527 16.389 16.044 16.977 17.098 16.367 16.556 16.344 16.564 16.333 16.538 16.618 16.143 16.772 16.784 16.271 16.492 16.685 16.48 16.299 16.255 16.374 16.861 16.265 16.047 16.218 16.33 16.786 16.096 16.401 16.46 16.535 16.897 16.194 16.583 16.784 16.568 16.58 16.232 16.337 16.57 16.675 16.492 16.536 16.464 16.637 16.859 17.192 16.699 16.315 16.322 16.038 16.649 16.587 16.662 16.492 16.507 16.498 16.464 16.825 16.5 16.759 16.863 16.917 16.954 16.646 16.539 16.98 16.523 16.829 16.76 16.551 16.698 16.703 16.919 16.8 17.241 16.262 16.798 16.771 16.616 16.298 16.482 16.713 16.616 16.465 16.542 16.813 16.49 16.544 16.61 16.615 16.781 16.574 16.485 16.665 16.634 16.709 16.622 16.266 16.665 17.211 16.231 16.542 16.3 16.317 16.406 16.742 16.77 16.228 16.55 16.304 16.26 16.459 16.597 16.534 16.193 16.841 16.754 16.523 16.51 16.827 16.645 16.492 16.227 16.295 16.884 16.355 16.77 16.37 16.286 16.192 16.385 16.526 16.41 16.36 16.642 16.353 16.533 16.516 16.679 16.286 16.574 16.622 16.661 16.496 16.718 16.747 16.687 16.799 16.559 16.924 16.454 16.943 16.422 16.323 16.573 16.54 16.772 16.523 16.258 16.533 16.915 17.008 16.751 16.429 16.289 16.677 16.969 16.955 16.579 16.406 16.807 16.751 16.959 16.653 16.216 16.207 16.707 16.318 16.588 16.142 16.589 16.538 16.281 16.454 16.571 16.647 16.903 16.544 16.56 17.158 16.624 16.476 16.219 16.787 16.792 16.499 16.549 16.431 16.468 16.703 16.644 16.683 16.324 16.361 16.443 16.247 15.823 16.668 16.137 16.57 16.345 16.785 16.489 16.626 16.773 16.521 16.591 16.603 16.723 16.559 16.548 16.858 16.629 16.608 16.731 16.899 16.35 16.336 16.693 16.729 16.81 16.991 17.389 16.582 16.427 16.568 16.401 16.331 17.152 16.733 16.85 16.303 16.697 16.628 16.478 16.759 16.38 16.835 16.426 16.612 16.698 16.901 16.54 16.352 16.374 16.48 16.357 16.663 16.508 16.746 16.501 16.621 16.39 17.006 16.946 16.539 16.601 16.782 17.042 16.474 16.452 16.895 16.537 16.555 16.657 16.652 16.54 16.847 16.729 16.774 16.866 17.144 17.104 16.157 16.679 16.315 16.257 16.589 16.566 16.629 16.781 16.526 16.644 16.486 16.458 16.362 16.589 17.08 17.218 16.647 16.528 16.84 16.756 16.61 16.774 16.815 16.855 16.744 16.629 16.803 16.343 16.933 16.805 16.565 16.311 16.453 16.418 16.468 16.597 16.61 16.684 16.641 16.462 16.573 16.114 15.965 16.702 16.252 16.353 16.528 16.809 16.222 16.635 16.838 16.595 16.628 16.354 16.524 16.418 16.8 16.722 16.758 16.335 16.805 17.318 16.481 16.34 16.279 16.219 16.32 16.51 16.667 16.807 16.418 16.13 16.74 16.758 16.357 16.466 16.161 16.47 16.449 16.645 16.589 16.796 16.686 16.603 16.841 16.699 16.618 16.683 16.258 16.682 16.688 16.706 16.066 16.294 16.654 16.27 16.721 16.663 16.688 16.51 16.805 16.843 16.368 16.632 16.454 16.524 16.797 16.251 16.588 16.371 16.417 16.63 16.548 16.517 16.371 16.858 16.579 16.829 17.207 16.475 16.883 16.131 16.515 16.518 16.458 16.553 16.594 16.509 16.356 16.289 16.466 16.419 16.337 16.784 16.452 16.548 16.96 16.308 16.538 16.7 16.67 16.703 16.408 16.409 16.704 16.447 16.476 16.589 16.45 16.487 16.414 16.784 16.186 16.789 16.156 16.929 16.584 16.85 16.423 16.639 16.767 17.022 16.745 16.408 16.576 16.86 16.653 16.677 16.748 17.015 17.019 16.856 16.7 16.892 16.758 16.809 16.642 16.923 16.922 16.76 16.827 16.806 16.908 16.577 16.476 16.188 16.579 16.398 16.319 16.499 16.41 16.567 16.528 16.54 16.98 16.402 16.651 16.51 16.578 16.73 16.613 16.535 16.371 16.508 16.731 17.015 16.628 16.908 16.588 16.999 16.604 16.23 16.584 17.161 16.643 16.614 16.42 17.099 16.587 16.029 16.424 16.521 16.273 16.31 16.641 16.596 16.723 16.729 16.849 16.81 16.552 16.507 17.088 16.744 16.905 16.375 16.377 16.614 16.538 16.643 16.769 16.561 16.624 16.667 16.758 16.657 16.781 16.784 17.04 16.837 16.688 16.662 16.543 16.772 16.501 16.768 16.387 16.6 16.435 129.0195225_MZ Itaconate Un 1.0 None None None None Mesaconic acid is one of several isomeric carboxylic acids obtained from citric acid. Is used as a fire retardant, recent studies revealed this acid is a competitive inhibitor of fumarate reduction. C5H6O4 None None None 14.098 13.757 14.164 13.684 14.006 14.261 14.037 13.453 13.966 13.203 13.618 13.906 13.932 14.268 13.659 13.661 14.01 13.995 14.049 14.073 14.304 14.411 14.138 14.757 14.389 14.139 14.071 13.851 14.038 14.036 14.211 14.362 13.972 14.123 14.269 13.646 14.178 14.983 14.033 13.997 13.972 13.574 14.201 13.758 13.962 14.225 13.772 14.444 14.246 13.945 13.899 14.024 13.102 14.531 13.93 13.159 13.912 13.737 14.061 13.924 13.4 14.226 13.781 13.817 13.739 13.697 13.961 14.348 14.302 14.053 13.416 13.813 14.465 13.585 14.098 13.897 13.92 13.911 13.897 14.072 14.047 14.151 14.514 14.213 13.985 14.209 14.224 13.846 13.904 13.965 14.571 14.331 13.413 13.71 14.492 14.103 12.864 14.005 14.366 13.84 13.817 14.291 14.033 14.251 14.327 13.957 14.181 14.198 14.061 14.004 13.842 15.177 13.786 14.452 13.935 14.023 13.919 13.479 13.996 14.336 13.268 13.658 14.182 14.185 13.927 12.949 12.773 13.648 13.773 14.356 13.868 14.118 14.299 14.229 14.41 14.134 13.951 12.749 13.046 13.417 14.318 13.549 13.848 13.926 13.456 13.981 13.706 14.097 13.823 13.903 13.837 13.827 13.702 13.828 13.844 14.155 14.44 14.012 13.687 13.724 14.021 14.184 14.259 14.3 13.587 14.729 14.246 13.733 13.679 14.155 14.19 14.22 14.534 13.977 14.28 13.685 14.197 14.019 13.847 14.069 14.175 13.754 14.118 14.671 13.697 13.471 13.919 13.82 14.146 14.098 14.271 14.284 14.041 13.639 13.204 13.759 14.018 13.995 14.002 13.685 14.191 13.793 14.079 14.326 14.083 13.893 13.982 14.155 14.301 13.731 13.973 14.192 13.973 13.716 13.38 13.622 14.38 14.294 13.916 14.045 12.947 13.119 14.407 14.04 13.502 13.901 13.624 13.609 14.318 14.201 13.824 13.748 13.982 13.826 14.067 14.069 13.516 14.03 14.026 14.026 13.816 13.944 13.787 13.809 13.859 13.678 14.055 13.971 13.574 14.206 14.083 13.406 13.492 14.071 13.681 14.931 13.994 13.374 13.882 13.639 14.12 13.701 13.621 13.846 13.78 13.821 14.25 14.144 13.863 14.217 13.934 13.992 13.552 13.564 14.001 13.682 13.744 13.972 14.24 13.537 13.32 13.51 13.598 13.694 13.389 13.57 13.73 13.794 13.79 13.89 14.02 13.711 13.613 13.613 13.88 13.61 14.065 13.968 13.772 13.338 13.886 13.76 13.68 13.554 13.76 13.998 13.876 13.979 14.184 14.068 13.698 13.626 13.422 14.218 13.81 14.108 14.116 14.298 14.013 14.143 13.729 13.746 13.955 13.811 13.874 13.954 13.81 14.036 13.901 13.59 14.277 13.896 13.079 13.727 13.347 14.16 14.265 14.187 13.81 13.856 13.691 13.583 13.755 13.661 14.195 13.902 13.976 14.234 13.746 13.776 13.75 13.817 13.852 14.236 13.477 14.269 14.57 14.406 12.859 13.724 14.035 13.72 13.968 14.116 14.729 14.229 14.106 14.256 13.778 13.947 14.991 13.863 13.885 13.801 13.827 13.778 13.789 14.222 14.238 14.315 13.697 14.197 13.895 14.275 13.979 13.612 14.079 14.003 13.706 13.662 13.758 13.476 14.485 14.222 13.641 14.024 14.334 13.919 14.563 14.146 14.236 13.876 13.578 13.531 13.732 13.795 14.126 13.823 13.959 14.18 13.94 14.343 13.75 13.95 13.91 14.116 14.228 14.214 14.416 13.672 13.707 13.726 13.713 13.889 14.009 13.557 13.623 13.767 13.713 13.718 13.891 14.217 13.622 13.927 13.935 13.979 13.291 13.21 13.814 13.361 14.056 13.721 13.902 14.067 13.907 14.315 14.119 14.428 14.464 13.912 14.096 13.922 14.116 14.313 13.953 13.948 13.683 14.431 13.222 14.126 14.045 14.032 13.739 14.404 14.297 14.334 14.269 13.891 14.34 14.504 13.552 14.167 14.017 14.481 13.802 13.952 13.878 13.912 14.343 14.276 14.789 13.879 14.354 14.072 14.23 13.643 13.771 13.532 13.722 14.236 13.706 13.079 13.791 13.998 13.857 13.769 14.498 14.192 13.909 14.148 13.729 13.719 14.01 13.856 14.721 14.036 14.516 14.016 13.97 14.199 14.042 14.196 15.074 13.885 14.074 14.084 13.859 13.908 14.013 13.984 14.166 14.111 14.206 14.441 14.335 14.244 14.405 14.134 14.255 14.195 14.585 14.528 13.965 14.182 14.147 13.955 14.404 13.899 14.381 14.066 13.811 13.993 14.346 14.367 13.927 14.708 14.288 14.306 14.148 14.164 13.598 14.123 13.773 14.357 14.532 14.404 14.412 13.864 14.291 14.156 14.253 14.365 13.999 14.462 14.229 14.201 13.869 13.861 14.166 13.679 14.229 13.705 13.734 13.849 13.961 13.244 13.681 13.735 14.864 14.105 14.136 13.976 13.416 13.836 14.201 13.962 13.897 13.649 13.806 14.34 14.339 14.245 14.072 14.209 13.977 14.056 14.542 14.64 14.688 14.088 14.147 13.964 13.899 14.021 13.959 13.678 14.081 14.073 129.0556350_MZ Ketoleucine Un 1.0 None None None None Ketoleucine is a metabolite that accumulates in Maple Syrup Urine Disease (MSUD) and shown to compromise brain energy metabolism by blocking the respiratory chain; this is of relevance to the understanding of the pathophysiology of the neurological dysfunction of MSUD patients. (PMID 14636955). C6H10O3, 2-Methyl-3-ketovaleric acid, 3-Methyl-2-oxovaleric acid, 2-Ketohexanoic acid, Mevalonolactone, 3-Oxohexanoic acid, Adipate semialdehyde None None None 12.166 12.216 12.1 12.558 12.554 12.019 11.88 12.079 12.206 12.879 12.135 11.992 12.36 12.188 12.417 12.11 12.223 12.125 12.118 12.172 12.481 12.214 12.058 12.488 12.652 12.546 13.241 11.635 12.456 12.362 12.211 12.464 12.174 12.292 12.574 12.065 12.007 12.225 12.005 12.435 12.518 11.634 12.294 12.211 12.297 12.457 12.633 12.521 12.406 12.123 12.42 12.656 12.57 12.371 12.067 12.435 11.874 12.166 12.248 12.236 12.258 12.543 12.104 12.127 12.392 12.224 11.96 12.617 12.171 12.398 12.163 12.223 11.795 12.055 12.119 12.11 11.952 12.401 12.436 12.691 11.862 12.806 12.548 11.988 11.967 12.334 12.477 12.616 12.169 12.113 12.622 12.374 12.311 11.916 12.209 12.384 12.037 11.737 12.226 12.006 12.827 11.999 12.31 12.181 12.224 12.291 12.16 12.328 12.098 11.994 12.142 12.453 12.186 12.211 12.027 12.005 12.201 11.558 12.244 12.181 12.277 12.225 11.864 12.104 11.934 12.327 12.278 13.866 12.36 12.554 12.346 12.672 12.862 12.358 12.189 12.44 12.225 12.181 12.048 12.143 12.998 12.098 12.378 12.128 12.259 12.444 12.081 12.673 11.861 12.035 12.081 13.096 12.343 12.179 12.771 12.317 12.371 12.201 12.241 12.619 12.287 12.463 12.193 12.18 12.82 12.405 13.65 12.267 12.014 12.49 12.427 12.316 12.384 11.549 12.102 11.846 12.313 12.663 12.206 11.966 12.595 12.008 12.207 12.281 12.201 12.837 11.898 12.262 12.087 12.222 11.964 11.961 12.501 12.24 12.136 12.046 12.512 12.852 12.422 12.422 12.047 12.044 12.374 12.305 12.225 12.177 11.942 14.092 12.039 12.233 12.117 12.448 12.242 12.461 12.214 12.129 12.317 12.314 11.897 11.966 12.184 12.236 12.167 12.32 11.868 12.374 11.546 11.667 12.582 12.094 12.846 12.677 12.386 12.332 12.142 12.079 12.205 12.314 12.864 12.463 12.207 11.917 12.366 12.308 12.221 12.091 12.097 12.383 12.298 12.254 12.259 12.875 12.486 12.373 12.397 12.602 12.444 12.602 12.505 12.594 12.36 12.069 12.264 11.802 12.11 12.045 12.109 12.48 11.778 12.238 12.723 11.879 11.331 11.914 12.132 12.111 11.896 11.974 12.058 12.185 12.726 12.612 11.935 12.456 12.507 12.511 12.407 12.539 12.459 12.244 12.072 12.406 12.197 11.902 12.121 12.279 12.302 12.335 12.404 12.319 12.544 12.095 11.958 11.884 12.343 12.352 12.425 12.116 12.481 12.036 12.446 12.42 12.139 12.331 12.182 12.123 12.154 12.462 11.954 12.257 12.04 12.065 12.051 12.358 12.327 12.015 12.01 12.08 11.929 13.285 12.415 12.138 12.198 12.561 12.9 12.307 12.313 12.095 12.238 12.245 12.331 12.32 12.148 12.208 12.249 12.304 12.244 12.535 12.339 11.588 12.138 11.979 12.204 11.968 12.151 12.278 12.3 12.009 12.617 12.143 12.026 11.947 12.067 12.732 12.405 12.214 12.219 12.424 12.251 12.166 12.446 12.63 12.411 12.571 12.031 12.211 12.051 12.591 12.353 12.336 11.975 12.457 12.169 12.409 12.426 12.089 12.194 11.954 12.181 12.293 12.207 12.246 12.325 12.074 12.02 12.083 12.334 12.019 12.279 12.338 12.149 12.138 12.652 12.206 12.201 12.299 12.38 12.603 12.013 12.304 12.3 12.318 12.656 11.933 12.244 12.091 12.064 12.524 12.689 12.201 12.008 12.171 12.118 11.942 12.064 12.06 12.155 12.028 12.133 11.988 12.192 11.938 12.343 12.378 12.274 12.096 12.373 12.386 12.312 12.411 12.693 12.206 11.946 11.885 12.42 12.368 12.176 12.448 12.731 12.334 11.99 12.063 12.322 12.183 12.666 12.782 11.855 12.476 12.368 12.098 12.26 12.223 12.535 12.455 12.109 12.225 12.368 13.11 11.833 12.466 12.66 12.078 12.065 12.045 12.38 12.341 11.945 11.956 12.525 12.176 12.122 11.998 12.563 12.064 12.259 12.041 12.07 12.698 12.507 12.385 12.199 12.393 12.073 12.172 12.703 12.717 12.232 12.411 12.668 11.996 12.063 11.902 12.521 11.97 12.397 12.052 12.546 12.263 12.168 11.98 12.475 12.418 12.183 12.143 12.344 12.421 11.996 12.236 12.274 12.453 12.418 12.211 12.174 12.284 12.422 12.28 12.404 12.254 12.231 12.221 12.23 11.947 12.082 12.37 12.112 12.389 12.537 12.055 12.123 12.012 12.272 11.997 12.028 12.485 12.102 12.538 12.213 12.259 12.258 11.874 12.306 12.189 12.683 12.266 12.697 12.157 12.751 12.24 12.367 12.432 12.517 12.038 12.436 12.513 12.046 12.409 11.931 12.446 12.039 12.143 12.613 11.786 12.054 12.159 12.233 12.615 12.396 13.258 12.738 12.106 12.072 12.574 12.259 12.978 12.545 12.364 11.944 11.974 12.49 12.431 12.182 12.239 12.227 12.428 12.347 12.748 12.379 12.425 12.451 12.475 12.164 12.065 12.193 12.356 12.351 12.323 12.583 12.046 130.0508000_MZ Hydroxyproline Un 1.0 None None None None 4-Hydroxyproline (or hydroxyproline or Hyp) is a major component of the protein collagen. Hydroxyproline is produced by hydroxylation of the amino acid proline and is, therefore, a post-translationally modified amino acid. Hydroxyproline and proline play key roles for collagen stability. In particular, they permit the sharp twisting of the collagen helix. Hydroxyproline is found in few proteins other than collagen. The only other mammalian protein which includes hydroxyproline is elastin. For this reason, hydroxyproline content has been used as an indicator to determine collagen and/or gelatin amount in tissue or biological samples. Increased serum and urine levels of hydroxyproline have been found in Paget's disease (PMID: 436278). Hydroxyproline (Hyp) content in biological fluids is used as a parameter of collagen catabolism, especially bone resorption or tissue degradation. Bedridden and elderly individuals show significantly elevated serum levels of hydroxyproline in comparison to normal, active individuals (PMID: 10706420). Elevated levels of urinary hydroxyproline are also indicative of muscle damage (PMID: 21988268). Increased reactive oxygen species (ROS) are also known to accelerate collagen degradation. Hydroxyproline levels increase in cases of depression and stress (PMID: 21483218). C5H9NO3 None None None 12.549 12.849 12.564 12.822 12.529 12.997 12.689 12.45 12.66 12.74 12.632 12.407 12.83 12.619 12.79 13.098 13.271 12.702 13.028 12.835 13.185 13.017 12.639 13.265 12.424 12.836 12.501 13.391 12.355 12.208 12.979 12.835 12.584 12.403 12.509 12.824 12.962 13.875 12.678 12.755 12.359 12.602 12.684 12.73 13.032 12.673 12.476 12.485 12.614 12.355 12.928 12.272 12.983 12.541 12.924 12.729 12.562 13.244 12.395 12.692 12.655 12.656 14.149 12.78 12.841 12.62 12.636 13.025 12.646 12.569 12.56 12.565 13.025 12.739 13.509 12.714 12.733 12.438 12.452 12.551 12.982 12.493 12.278 12.916 12.461 12.552 12.676 12.454 12.529 12.636 12.702 12.661 12.89 13.247 13.124 12.721 12.749 12.895 12.682 12.982 12.677 12.89 12.564 12.464 12.869 12.457 12.539 12.566 12.493 13.034 13.033 14.165 12.995 12.655 12.901 12.544 12.387 13.596 12.685 12.732 12.649 12.972 12.347 13.097 12.858 13.021 12.807 12.316 12.651 12.077 12.35 12.482 11.881 12.527 12.384 12.201 12.804 12.913 13.108 12.621 12.542 12.715 12.987 13.397 12.494 12.541 12.552 12.657 13.439 12.641 12.541 12.788 12.784 12.809 12.428 12.594 12.427 12.779 12.61 12.822 12.99 12.874 13.233 12.772 13.024 13.03 12.297 12.366 12.578 12.495 12.657 12.685 12.618 12.507 12.958 13.169 12.897 12.56 12.745 12.817 12.879 12.638 12.783 12.545 13.061 13.103 13.13 13.057 13.327 12.764 13.025 13.228 13.087 12.805 13.456 12.911 12.746 12.954 12.936 12.805 13.224 12.656 12.62 12.65 13.155 12.69 12.769 12.288 13.136 12.653 12.716 12.605 12.758 13.078 12.685 12.93 12.625 13.039 12.778 12.699 13.121 13.126 12.995 12.677 12.764 12.504 13.334 13.31 12.948 12.636 12.787 12.589 12.781 12.438 12.494 13.145 12.523 12.516 12.746 12.678 12.341 12.59 12.48 12.485 12.57 12.571 12.869 12.704 12.451 12.311 12.662 12.655 12.824 12.523 12.657 13.369 12.538 12.751 12.644 12.579 12.862 12.6 13.064 13.286 13.062 12.98 12.379 12.94 13.452 12.704 12.804 12.573 13.033 13.199 12.641 12.486 12.726 12.791 12.794 12.614 12.933 12.689 12.886 12.848 12.938 13.161 12.695 12.93 12.84 12.466 12.74 12.807 12.451 12.677 12.923 12.789 12.921 13.026 12.685 12.772 12.388 12.371 12.28 12.871 13.104 12.558 12.788 12.54 12.501 12.736 12.536 12.705 12.58 13.121 12.767 12.949 13.017 12.485 12.639 12.596 12.622 12.692 13.716 12.75 12.64 12.705 12.829 12.769 12.672 12.453 12.849 13.098 12.413 12.532 12.609 12.329 12.715 12.601 12.356 12.549 12.088 12.264 12.33 12.904 12.631 12.172 12.756 12.509 12.654 13.095 13.231 12.629 12.541 12.746 12.487 12.683 12.646 12.508 12.256 12.782 12.637 12.768 12.581 12.158 12.644 13.01 12.674 13.23 12.717 12.571 12.915 12.508 12.516 12.597 12.31 12.528 12.352 12.676 12.632 12.942 12.539 12.48 12.445 12.461 12.665 12.254 13.368 13.179 12.742 12.722 12.646 12.447 13.019 12.886 12.759 12.944 12.994 12.391 12.927 13.308 12.765 12.796 12.825 12.523 12.485 12.528 12.318 13.202 12.995 13.526 12.645 13.092 12.578 12.831 12.75 12.874 13.213 12.781 13.177 12.831 12.835 12.844 12.808 12.52 12.832 12.526 12.631 12.401 12.828 12.476 12.766 12.653 12.669 12.833 12.787 12.663 12.115 12.16 12.461 12.605 12.691 12.662 12.764 12.798 12.49 12.601 12.88 12.936 12.217 12.986 13.132 12.471 12.497 12.813 12.504 12.446 12.34 12.446 12.781 12.468 12.609 12.368 12.358 12.303 12.89 12.792 12.963 12.995 13.373 13.423 12.442 12.478 12.602 12.447 12.469 12.76 13.051 12.762 12.381 12.567 13.518 12.746 12.565 13.038 12.627 12.795 12.666 12.372 12.865 12.766 12.876 12.397 12.553 12.703 12.652 13.23 12.184 12.607 12.715 12.7 13.2 12.926 13.485 12.907 14.007 12.588 13.061 12.52 12.922 12.414 12.706 13.292 13.649 12.669 12.818 12.841 12.822 12.754 12.619 12.554 12.863 12.579 12.701 13.117 12.908 12.972 12.846 12.818 12.552 12.782 13.006 13.047 12.543 12.87 12.727 12.529 12.43 12.559 12.955 12.864 12.692 12.569 12.639 13.046 12.701 13.271 13.263 13.181 12.717 13.191 12.841 12.701 12.578 12.763 12.868 12.928 12.912 12.967 13.117 12.99 13.002 13.123 12.681 12.808 13.291 12.942 12.042 12.962 12.678 12.816 13.049 12.651 12.781 12.528 12.63 12.612 12.825 12.869 12.345 12.842 13.168 12.966 12.58 12.774 12.74 13.282 13.051 12.933 12.991 13.368 13.002 12.971 13.307 13.365 13.459 12.872 12.835 12.742 13.171 13.126 13.118 12.904 13.182 13.023 13.309 12.903 13.017 13.164 130.0621759_MZ Creatine Un 1.0 None None None None Creatine is an amino acid that occurs in vertebrate tissues and in urine. In muscle tissue, creatine generally occurs as phosphocreatine. Creatine is excreted as creatinine in the urine. Creatine functions as part of the cell's energy shuttle. The high energy phosphate group of ATP is transferred to creatine to form phosphocreatine in the following reaction: Cr + ATP <-> PCr + ADP. This reaction is reversibly catalyzed by creatine kinase. In the human body creatine is synthesized mainly in the liver by the use of parts from three different amino acids - arginine, glycine, and methionine. 95% of it is later stored in the skeletal muscles, with the rest in the brain, heart, testes. C4H9N3O2, Beta-Guanidinopropionic acid None None None 12.358 12.485 11.928 12.75 12.918 12.846 12.575 12.125 12.663 12.407 13.076 12.946 12.826 13.06 12.339 12.465 12.26 12.079 12.349 12.571 12.994 12.625 12.735 12.671 12.72 12.688 12.613 12.801 12.384 12.325 13.015 12.21 12.436 12.58 12.363 12.689 12.403 13.308 12.312 12.419 12.304 12.184 12.075 13.102 12.428 13.377 11.969 12.527 13.139 12.683 12.488 12.145 12.218 13.357 12.404 13.112 12.787 12.387 12.72 12.279 13.228 12.574 12.585 12.329 12.868 12.29 12.837 12.687 12.228 12.853 12.309 12.724 12.912 12.061 12.301 11.952 12.671 12.537 12.714 12.535 12.83 12.448 12.173 13.178 12.257 12.134 12.582 12.561 12.644 12.884 13.299 13.091 12.666 12.797 12.47 12.963 12.839 13.356 13.668 12.813 12.628 12.62 12.62 12.501 12.861 12.204 12.476 12.624 12.349 12.871 12.326 12.638 12.407 12.316 12.331 12.12 12.359 12.969 12.444 12.535 12.591 12.647 12.065 12.667 12.45 12.097 12.061 12.448 13.061 12.739 12.915 12.863 12.659 12.427 12.454 12.08 12.518 11.902 12.082 11.886 11.864 12.11 12.162 12.685 12.547 12.995 12.104 12.18 12.941 12.467 12.076 12.476 12.222 12.582 12.802 12.563 12.154 12.404 12.576 12.896 12.437 12.545 12.414 12.496 14.524 14.53 12.484 11.956 12.028 12.351 13.227 12.55 12.323 12.461 12.901 12.542 12.518 13.056 12.191 12.384 13.42 12.212 12.219 12.135 13.288 13.614 12.164 12.6 12.374 12.664 12.101 12.293 12.476 12.304 12.258 12.684 13.208 13.291 12.781 12.397 12.647 12.832 12.229 12.995 12.523 12.229 13.169 12.526 14.091 12.588 12.603 12.94 12.742 13.173 12.177 12.13 12.915 12.77 12.526 12.056 12.235 12.777 12.877 12.728 12.861 12.908 12.55 12.742 13.009 12.773 12.263 12.019 12.359 12.549 12.407 12.807 12.718 12.236 12.918 12.575 12.628 12.528 12.272 12.622 12.053 12.555 12.488 12.476 12.049 12.606 12.487 12.83 15.412 12.905 12.477 13.184 12.906 12.294 12.03 12.663 12.613 12.037 13.085 12.453 12.403 12.81 12.765 12.251 12.729 13.591 13.292 12.405 12.474 12.331 13.145 12.118 12.543 12.531 12.337 13.039 13.568 12.21 12.238 12.848 13.422 12.358 12.12 12.468 12.425 12.296 12.596 12.525 12.205 12.482 12.653 12.94 12.591 12.975 12.585 14.055 12.314 11.905 11.98 12.287 12.618 12.396 12.64 12.746 12.368 13.058 12.534 12.784 12.641 12.637 12.475 12.327 12.341 12.446 12.864 12.408 12.459 12.562 13.181 12.384 12.264 12.148 12.263 12.425 13.571 12.711 12.547 12.765 12.221 12.429 13.253 12.887 12.892 12.454 12.098 12.619 12.316 12.428 12.38 13.583 13.375 12.499 12.997 12.987 12.892 12.135 12.731 12.452 12.421 12.784 12.666 13.444 12.791 12.675 12.279 12.392 12.868 12.83 12.331 12.223 12.339 12.593 12.452 13.099 12.191 12.157 12.338 12.121 12.383 12.605 12.706 12.996 12.746 12.606 12.53 12.684 12.332 12.862 12.687 12.773 12.41 12.326 12.596 12.483 12.458 12.125 12.49 12.431 13.0 12.527 12.729 12.309 12.788 12.44 13.016 12.852 12.887 13.277 11.997 12.69 11.838 13.005 12.865 13.208 12.955 12.593 11.794 12.723 12.312 12.503 12.647 12.786 13.508 12.801 12.284 12.719 12.444 12.686 13.633 12.161 12.423 12.209 12.433 12.401 12.421 12.087 13.204 12.856 12.469 12.425 12.653 12.752 14.339 12.265 12.748 13.458 12.493 12.066 12.493 12.6 12.413 12.205 12.372 12.791 12.051 12.86 12.335 12.384 12.398 12.95 12.813 12.333 12.572 12.339 13.077 12.229 12.648 12.398 12.281 12.25 12.569 12.584 12.523 12.446 12.624 12.436 12.167 12.415 12.362 12.605 12.857 12.927 12.489 13.436 12.662 12.506 12.6 12.847 13.014 12.684 12.715 13.015 12.74 12.83 13.005 12.745 12.468 13.07 12.184 12.115 12.325 13.19 12.489 12.984 12.737 13.173 12.09 12.649 12.305 12.692 13.141 12.337 12.613 12.354 12.731 12.273 13.245 13.144 12.961 12.207 12.283 13.24 12.485 12.043 12.274 13.312 12.257 13.032 12.457 12.507 12.217 12.396 13.044 12.579 11.798 12.081 12.997 12.407 12.378 12.717 12.357 12.488 12.456 12.421 12.859 12.37 12.529 12.378 12.224 12.649 12.812 12.752 12.268 12.649 12.204 12.634 12.309 12.043 12.367 12.269 12.94 12.369 13.009 12.06 12.405 12.071 13.328 12.476 12.798 12.812 12.793 13.114 11.728 12.92 12.023 12.498 12.39 11.8 12.899 12.446 12.122 12.55 12.741 12.864 12.159 12.761 12.303 12.712 12.264 12.579 12.529 12.499 12.332 12.695 13.518 12.978 12.48 12.366 12.727 13.003 13.015 12.517 12.681 12.448 12.659 12.645 12.909 12.304 12.468 12.545 12.854 12.39 13.285 13.65 130.0874220_MZ (Iso)Leucine Un 1.0 None None None None Branched chain amino acids (BCAA) are essential amino acids whose carbon structure is marked by a branch point. These three amino acids are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. 'BCAA' denotes valine, isoleucine and leucine which are branched chain essential amino acids. Despite their structural similarities, the branched amino acids have different metabolic routes, with valine going solely to carbohydrates, leucine solely to fats and isoleucine to both. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Many types of inborn errors of BCAA metabolism exist, and are marked by various abnormalities. The most common form is the maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAA and at least one form is correctable by supplementation with 10 mg of biotin daily. BCAA are useful because they are metabolized primarily by muscle. Stress state- e.g surgery, trauma, cirrhosis, infections, fever and starvation--require proportionately more BCAA than other amino acids and probably proportionately more leucine than either valine or isoleucine. BCAA and other amino acids are frequently fed intravenously (TPN) to malnourished surgical patients and in some cases of severe trauma. BCAA, particularly leucine, stimulate protein synthesis, increase reutilization of amino acids in many organs and reduce protein breakdown. Furthermore, leucine can be an important source of calories, and is superior as fuel to the ubiquitous intravenous glucose (dextrose). Leucine also stimulates insulin release, which in turn stimulates protein synthesis and inhibits protein breakdown. These effects are particularly useful in athletic training. BCAA should also replace the use of steroids as commonly used by weightlifters. Huntington's chorea and anorexic disorders both are characterized by low serum BCAA. These diseases, as well as forms of Parkinson's, may respond to BCAA therapy. BCAA, and particularly leucine, are among the amino acids most essential for muscle health. (http://www.dcnutrition.com). C6H13NO2 None None None 16.378 16.971 16.904 16.995 17.24 16.66 16.7 16.299 16.708 17.036 16.778 16.546 17.239 16.808 17.159 17.152 16.861 16.899 16.749 17.102 17.166 16.544 16.543 17.608 17.261 17.078 17.207 16.943 17.013 16.569 17.289 17.159 16.438 16.205 17.074 16.763 16.943 17.228 16.636 16.662 16.424 16.236 16.519 17.317 17.036 17.037 17.268 16.283 17.126 16.641 17.429 17.206 17.246 17.005 16.806 16.983 16.072 17.048 16.859 16.903 17.153 16.899 16.769 16.538 17.365 16.81 16.321 17.251 16.785 16.576 16.922 16.853 17.355 16.813 17.49 16.672 16.876 16.802 16.605 16.948 17.125 17.358 16.474 16.592 16.436 16.875 16.82 17.158 16.315 16.614 16.835 16.587 16.962 17.333 17.461 16.854 16.769 16.162 16.733 16.934 17.079 16.836 16.608 16.704 16.943 16.691 16.971 16.712 16.95 16.54 16.84 18.902 16.773 16.622 16.89 16.588 16.762 17.237 16.56 17.247 16.727 16.587 16.277 17.513 17.218 18.265 18.756 16.167 17.091 16.389 16.874 16.848 16.28 16.841 16.328 16.819 16.697 17.809 18.176 16.781 17.392 17.231 16.711 17.219 16.919 16.709 16.776 17.061 17.013 16.653 16.489 17.229 16.822 16.977 16.843 16.672 17.07 16.838 16.651 16.921 17.506 17.404 17.338 17.13 16.924 16.587 16.958 16.798 16.731 16.774 16.733 17.473 17.115 16.471 17.461 17.101 16.809 17.314 16.94 16.71 17.306 17.351 16.879 16.638 16.656 18.029 16.837 16.786 16.805 16.523 17.17 16.818 17.242 17.202 16.803 16.85 16.856 16.968 18.053 16.663 16.633 16.519 16.959 16.95 16.808 16.711 16.99 16.666 16.529 16.672 16.85 17.061 16.704 16.747 16.923 16.919 16.457 17.012 16.521 16.814 18.263 18.315 16.7 16.634 16.606 16.887 18.077 18.106 16.888 16.292 17.138 16.646 16.991 16.747 16.616 16.698 16.388 16.201 17.334 16.757 16.559 16.498 16.641 16.71 17.021 16.732 16.872 16.688 16.399 16.439 17.092 17.007 16.747 17.369 17.037 17.446 16.87 16.7 17.11 16.79 17.177 16.659 17.026 16.768 16.666 16.525 16.419 17.284 17.168 16.715 17.046 16.546 16.577 16.954 16.946 16.508 16.722 17.166 17.048 16.859 17.026 17.047 17.099 17.213 16.676 17.949 16.685 18.343 16.704 16.875 17.034 17.233 16.842 16.971 16.67 17.028 16.58 17.134 17.024 17.124 17.07 17.043 16.777 16.417 17.058 17.14 16.972 16.732 16.766 16.979 17.133 17.548 16.792 16.834 16.727 16.96 16.898 16.615 16.345 16.952 16.492 16.63 16.879 16.801 16.497 16.616 17.92 16.836 16.613 17.02 17.386 17.106 16.825 17.235 17.495 17.251 17.291 17.0 16.665 16.927 16.865 16.595 16.644 16.944 17.028 16.473 16.683 17.26 16.523 17.061 18.87 16.308 16.586 16.363 16.26 16.683 16.916 16.574 17.15 17.273 17.147 16.586 17.06 17.12 16.994 16.581 16.88 16.968 16.646 16.811 17.183 16.984 17.161 16.694 16.595 16.804 16.643 17.319 17.504 17.088 16.871 16.632 16.643 16.796 17.267 16.45 17.055 16.836 16.569 16.811 16.274 16.379 16.92 16.644 16.754 16.426 16.878 16.627 17.296 16.795 16.947 16.745 16.61 16.336 16.507 16.657 17.099 16.762 16.71 17.294 17.261 16.923 16.853 16.896 16.645 16.583 16.756 16.94 17.573 17.187 16.598 16.628 17.408 16.534 16.643 16.192 17.405 16.393 16.93 16.59 16.619 16.615 16.156 16.584 16.774 16.569 16.778 16.699 16.818 16.897 17.338 16.614 16.626 16.552 16.913 16.661 17.987 17.411 16.337 17.125 16.69 16.607 16.991 16.928 17.069 17.42 16.613 17.187 16.881 16.913 17.262 16.472 16.565 16.317 17.088 17.015 16.909 17.961 17.062 17.531 16.765 16.706 16.899 16.604 16.688 17.111 17.067 16.746 17.096 16.852 17.006 16.391 17.08 17.148 16.778 16.471 17.357 17.081 16.72 16.912 16.754 16.764 16.315 16.624 16.908 17.003 16.261 16.872 17.204 16.637 16.918 16.657 16.997 16.803 18.258 16.643 17.467 16.831 16.873 16.383 17.357 17.393 17.049 16.503 16.604 16.591 16.557 17.205 16.975 17.049 16.771 16.785 16.913 16.874 17.033 16.742 17.228 16.846 16.831 16.854 17.225 17.324 16.862 17.278 17.133 16.75 17.038 16.466 16.597 16.423 17.264 16.269 16.677 16.823 17.035 17.387 17.065 17.107 16.819 17.156 16.564 16.415 16.771 17.116 16.689 17.121 17.47 16.97 16.786 16.628 16.751 16.644 17.132 16.688 16.4 17.325 16.42 17.167 16.364 16.915 17.134 16.25 17.086 16.683 16.475 17.016 17.115 17.155 16.812 16.495 17.258 17.445 16.982 17.166 16.923 17.121 16.704 16.592 17.391 17.28 17.208 17.315 17.113 16.902 17.317 17.031 16.954 17.411 17.181 17.105 17.23 16.487 16.898 16.819 16.752 16.594 17.552 17.647 131.0463554_MZ Asparagine Un 1.0 None None None None Asparagine (Asn) is one of the 20 most common natural amino acids on Earth. It has carboxamide as the side chain's functional group. It is considered a non-essential amino acid. Asparagine is not an essential amino acid, which means that it can be synthesized from central metabolic pathway intermediates in humans and is not required in the diet. The precursor to asparagine is oxaloacetate. Oxaloacetate is converted to aspartate using a transaminase enzyme. The enzyme transfers the amino group from glutamate to oxaloacetate producing alpha-ketoglutarate and aspartate. The enzyme asparagine synthetase produces asparagine, AMP, glutamate, and pyrophosphate from aspartate, glutamine, and ATP. In the asparagine synthetase reaction, ATP is used to activate aspartate, forming beta-aspartyl-AMP. glutamine donates an ammonium group which reacts with beta-aspartyl-AMP to form asparagine and free AMP. Since the asparagine side chain can make efficient hydrogen bond interactions with the peptide backbone, asparagines are often found near the beginning and end of alpha-helices, and in turn motifs in beta sheets. Its role can be thought as "capping" the hydrogen bond interactions which would otherwise need to be satisfied by the polypeptide backbone. glutamines have an extra methylene group, have more conformational entropy and thus are less useful in this regard. Asparagine also provides key sites for N-linked glycosylation, modification of the protein chain with the addition of carbohydrate chains. A reaction between asparagine and reducing sugars or reactive carbonyls produces acrylamide (acrylic amide) in food when heated to sufficient temperature, i.e. baking. These occur primarily in baked goods such as french fries, potato chips, and roasted coffee. Asparagine was first isolated in 1806 from asparagus juice, in which it is abundant--hence its name--becoming the first amino acid to be isolated. The smell observed in the urine of some individuals after their consumption of asparagus is attributed to a byproduct of the metabolic breakdown of asparagine, asparagine-amino-succinic-acid monoamide. (However, some scientists disagree and implicate other substances in the smell, especially methanethiol). (http://en.wikipedia.org/wiki/Asparagine). C4H8N2O3 None None None 13.203 13.166 13.209 13.715 13.475 13.357 13.584 13.295 13.695 13.158 13.55 13.537 13.978 13.527 13.399 13.596 13.256 13.35 13.278 13.554 13.582 13.27 13.463 13.239 13.509 13.507 13.062 13.938 13.173 13.137 13.677 13.44 13.542 13.275 13.388 13.457 13.849 14.236 13.235 13.333 13.306 13.358 13.636 13.948 13.389 13.462 12.917 13.258 13.468 13.5 13.554 13.115 13.618 13.578 13.487 13.099 13.388 13.629 13.662 13.45 13.765 13.479 14.215 13.338 13.41 13.222 13.034 13.543 13.351 13.411 13.066 13.234 13.315 13.541 13.837 13.032 13.19 13.019 13.268 13.098 14.076 13.254 13.149 13.395 13.533 13.157 13.274 13.497 13.039 13.283 13.58 13.184 13.134 13.62 12.961 13.283 13.323 13.199 13.463 13.599 13.576 13.724 13.474 13.368 13.615 13.144 13.374 13.502 13.494 13.546 13.527 13.069 13.363 13.234 13.767 13.451 13.696 13.855 13.195 13.798 13.363 13.615 13.078 13.989 14.154 15.824 15.634 13.811 14.798 14.476 14.312 14.076 14.049 14.97 14.905 14.325 13.37 14.966 15.427 13.439 13.353 13.777 13.026 13.45 13.111 12.93 13.053 13.165 13.373 13.251 12.976 13.218 13.42 13.574 13.012 13.301 13.41 13.179 13.086 13.277 13.66 13.593 13.444 13.526 13.376 13.575 13.238 13.326 13.265 13.149 13.36 13.811 13.597 13.476 13.584 13.427 13.489 13.258 13.279 13.445 13.163 13.616 13.408 12.978 13.362 13.277 13.9 13.407 13.329 13.462 13.76 13.74 13.241 13.425 13.06 13.339 13.096 13.31 13.333 13.35 13.664 13.372 13.499 13.639 13.455 13.226 13.712 13.447 13.548 13.453 13.642 13.513 13.5 13.436 13.189 13.389 13.094 13.664 13.422 13.433 15.786 15.697 13.816 13.376 13.528 13.604 15.472 15.48 13.309 13.281 13.087 12.886 13.646 13.245 13.261 12.899 13.201 13.111 13.516 13.277 13.087 13.39 13.241 13.266 13.413 13.383 13.663 13.332 12.941 13.248 13.175 13.576 13.641 13.688 13.577 13.901 13.284 13.002 13.299 13.278 13.532 13.126 13.683 13.783 13.651 13.378 13.633 13.758 14.049 13.565 13.307 13.322 13.691 13.784 13.671 13.202 13.89 13.884 13.678 13.349 13.461 13.103 13.646 13.281 13.529 13.532 13.343 13.39 13.31 13.137 13.481 13.546 13.14 13.463 13.66 13.531 13.43 13.653 13.439 13.503 13.509 13.246 13.104 13.339 13.371 13.268 13.328 13.13 12.962 13.67 13.587 13.635 13.136 13.459 13.309 13.553 13.589 13.579 13.04 13.53 13.103 13.568 13.565 13.218 13.031 13.627 13.657 13.684 13.472 12.819 13.494 13.732 13.145 13.326 13.267 13.225 13.767 13.189 14.535 14.776 14.579 14.903 14.9 15.192 15.081 14.795 15.318 14.683 14.475 13.548 13.256 13.191 13.452 13.767 13.443 13.688 13.591 13.224 12.883 13.595 13.799 13.246 13.43 13.195 13.312 13.388 13.473 13.647 13.346 13.414 13.611 13.229 13.424 13.388 13.529 13.331 13.273 13.439 13.644 13.51 13.52 13.335 13.509 13.862 13.732 13.28 13.59 13.448 13.536 13.199 13.131 13.251 13.51 13.219 13.406 13.298 13.543 13.415 13.958 13.596 13.631 13.415 12.997 13.196 13.281 13.257 13.554 13.699 13.644 13.795 13.068 13.554 13.049 13.604 13.545 13.589 13.426 13.597 12.993 13.774 13.422 13.467 13.181 13.233 13.206 13.098 13.289 13.202 13.189 13.461 13.582 13.53 13.357 13.495 13.547 13.348 13.257 13.037 13.347 13.277 13.306 13.183 13.248 13.224 13.712 13.486 13.352 13.394 13.116 13.493 13.309 13.002 13.411 13.382 13.413 13.878 13.554 13.374 13.632 13.36 13.876 13.447 13.105 13.234 13.869 13.622 13.706 13.151 13.709 13.426 13.193 13.389 13.812 13.77 13.375 13.598 13.517 13.339 13.334 13.34 13.767 13.461 13.527 13.31 13.52 13.355 14.079 13.456 13.335 13.559 13.549 13.537 13.308 13.258 13.115 13.776 13.359 13.411 13.516 13.573 13.323 13.131 13.428 13.55 13.523 13.399 13.328 13.326 13.307 13.248 13.584 13.707 14.466 13.308 13.352 13.514 13.295 13.618 13.437 13.598 13.427 13.227 13.658 13.658 13.437 13.527 13.865 13.547 13.256 13.585 13.748 14.314 13.312 13.683 13.571 13.354 13.634 13.316 13.615 13.349 13.748 13.511 13.203 13.401 13.361 13.727 13.45 13.459 13.719 13.752 13.252 13.269 12.963 13.535 12.947 13.491 13.218 13.497 13.336 13.115 13.414 13.451 13.487 13.183 13.139 13.846 13.234 13.462 12.948 13.275 13.232 12.961 13.622 13.223 13.25 14.565 14.912 13.402 13.224 13.224 13.075 13.745 13.535 13.312 13.322 13.495 13.405 13.33 13.523 13.515 13.57 13.377 13.568 13.456 13.651 13.118 13.577 13.583 13.819 13.586 13.512 13.349 13.531 13.133 13.434 13.171 13.906 13.587 131.0824602_MZ L-Ornithine Un 1.0 None None None None Ornithine is an amino acid produced in the urea cycle by the splitting off of urea from arginine. It is a central part of the urea cycle, which allows for the disposal of excess nitrogen. L-Ornithine is also a precursor of citrulline and arginine. In order for ornithine produced in the cytosol to be converted to citrulline, it must first cross the inner mitochondrial membrane into the mitochondrial matrix where it is carbamylated by ornithine transcarbamylase. This transfer is mediated by the mitochondrial ornithine transporter (SLC25A15; AF112968; ORNT1). Mutations in the mitochondrial ornithine transporter result in hyperammonemia, hyperornithinemia, homocitrullinuria (HHH) syndrome, a disorder of the urea cycle. (PMID 16256388) The pathophysiology of the disease may involve diminished ornithine transport into mitochondria, resulting in ornithine accumulation in the cytoplasm and reduced ability to clear carbamoyl phosphate and ammonia loads. (OMIM 838970). C5H12N2O2 None None None 15.042 14.741 14.806 14.752 14.692 15.204 14.577 14.261 14.736 14.748 14.78 14.583 15.5 14.546 14.608 14.584 14.902 15.253 14.969 15.278 15.431 14.983 14.865 14.604 15.265 15.004 14.829 15.125 14.787 14.313 14.927 14.744 14.637 14.418 14.567 15.061 14.962 15.19 14.343 14.641 14.924 14.403 14.503 14.827 14.915 14.934 14.645 14.546 14.781 14.375 14.989 15.461 16.45 14.925 14.676 14.441 14.263 14.564 14.914 14.641 14.553 14.67 15.033 14.751 14.784 14.77 14.478 14.635 14.45 14.522 14.703 14.939 14.579 14.928 15.285 14.259 14.873 14.154 14.977 14.753 15.066 15.046 14.396 14.897 14.675 14.877 15.226 14.609 14.554 14.669 14.829 15.232 14.899 15.083 14.62 15.362 15.141 14.979 14.487 14.879 14.972 14.655 14.857 14.487 15.272 14.9 14.537 15.009 14.81 14.924 14.486 14.864 14.651 14.384 14.81 14.62 15.407 16.217 14.504 15.03 14.798 14.78 14.428 15.584 15.824 16.047 16.016 14.679 15.221 14.134 15.089 15.056 14.145 14.552 14.279 14.618 14.59 15.627 16.006 14.854 15.464 14.901 15.033 15.739 14.653 14.459 14.523 14.888 14.824 14.957 14.706 14.855 14.691 14.94 14.635 14.961 14.672 14.966 14.223 15.25 14.978 14.982 14.637 14.35 15.202 15.136 14.346 14.798 14.815 14.413 14.422 14.936 14.835 14.444 15.215 14.89 15.112 14.486 14.741 14.408 14.811 15.154 14.936 14.848 14.777 15.777 15.437 14.757 15.064 14.823 15.593 15.346 14.97 15.023 14.988 14.761 14.87 14.972 15.314 14.781 14.914 14.639 14.554 14.858 14.89 14.546 15.063 14.555 14.963 15.419 15.012 15.09 14.862 14.729 14.852 14.828 14.34 14.85 14.519 14.463 16.345 16.14 15.106 14.66 14.558 14.74 15.85 15.894 15.15 14.802 14.423 14.994 15.002 15.3 14.589 14.985 14.731 14.461 15.244 14.66 14.455 14.262 14.956 14.823 14.568 14.436 15.093 14.505 14.206 14.629 14.546 15.022 15.187 14.942 14.719 14.915 14.515 14.76 14.665 14.387 14.859 14.603 15.062 15.146 14.886 14.384 14.465 15.321 14.898 14.605 14.499 14.085 14.758 15.034 14.55 14.897 14.957 15.036 14.88 14.622 14.874 14.773 15.509 14.929 14.792 15.449 14.605 15.372 14.674 14.901 14.908 14.799 14.697 14.924 14.574 14.688 14.731 14.651 15.407 14.605 15.182 14.949 14.804 14.447 15.107 14.566 14.683 14.548 14.578 14.935 14.808 15.242 14.734 15.182 14.778 14.536 14.513 14.403 13.895 14.54 14.2 14.32 14.423 14.896 14.878 15.036 15.553 14.837 14.544 14.744 15.124 15.075 14.557 14.989 14.964 14.858 14.92 14.958 14.139 14.442 14.477 14.5 14.537 14.9 14.853 14.072 14.459 15.002 14.621 15.089 16.072 14.541 14.872 15.02 14.598 14.862 15.05 14.458 14.869 15.047 15.553 14.656 15.482 14.818 15.083 14.724 14.881 15.117 14.634 14.516 14.866 14.995 14.73 14.86 14.332 14.997 14.591 15.011 15.511 15.079 14.99 14.839 14.854 15.112 15.321 14.421 14.633 14.625 14.775 14.387 14.181 14.779 14.995 14.608 14.968 14.671 14.918 14.456 15.208 14.583 15.034 14.514 14.621 14.338 14.366 14.401 14.756 14.739 14.482 15.54 14.951 14.997 14.657 15.033 14.698 14.689 14.655 14.596 14.663 14.734 14.462 14.917 14.872 14.5 14.859 14.221 14.949 14.585 14.904 14.777 14.808 15.107 14.3 14.734 14.846 14.757 14.789 14.317 14.645 14.661 15.148 14.836 15.414 15.157 15.023 14.8 15.387 15.227 14.345 15.01 14.521 14.654 14.928 14.623 15.275 15.475 15.056 14.807 15.197 14.34 15.047 14.748 14.739 14.614 14.927 15.244 15.216 15.127 14.755 14.948 14.926 14.618 14.981 14.815 14.516 14.975 15.726 14.675 15.072 15.132 14.966 14.646 14.893 14.962 14.904 14.578 15.118 15.076 14.671 14.519 14.653 14.846 14.616 14.738 14.985 15.017 14.426 14.798 15.066 14.895 14.668 14.577 15.759 15.219 15.398 14.296 14.566 15.11 14.743 14.243 15.07 15.585 15.219 14.393 14.629 14.555 14.558 14.99 14.698 14.767 14.541 14.713 15.005 14.839 14.892 14.521 14.983 14.458 14.258 14.934 15.037 15.884 14.855 14.994 14.773 14.624 14.648 14.612 14.76 14.408 14.547 14.308 14.685 14.774 14.987 15.519 15.057 15.06 14.632 15.494 14.559 14.295 14.571 15.022 15.029 14.997 15.364 14.931 14.396 14.441 14.427 14.599 15.179 14.779 14.823 14.657 14.717 14.495 14.254 14.46 14.747 14.402 14.627 14.457 14.676 14.498 14.59 14.899 15.007 14.97 14.578 14.74 14.56 15.191 14.459 14.836 14.632 14.743 14.741 14.915 15.082 15.047 15.191 14.716 15.034 14.652 14.541 14.676 15.14 15.098 14.854 14.531 14.955 14.559 14.795 14.923 15.473 15.145 132.0302377_MZ L-Aspartic acid Un 1.0 None None None None Aspartic acid (Asp, D), also known as aspartate, the name of its anion, is one of the 20 natural proteinogenic amino acids which are the building blocks of proteins. As its name indicates, aspartic acid is the carboxylic acid analog of asparagine. As a neurotransmitter, aspartic acid may provide resistance to fatigue and thus lead to endurance, although the evidence to support this idea is not strong. (http://en.wikipedia.org/wiki/Aspartic_acid) Aspartic acid is a nonessential amino acid which is made from glutamic acid by enzymes using vitamin B6. The amino acid has important roles in the urea cycle and DNA metabolism. Aspartic acid is a major excitatory neurotransmitter, which is sometimes found to be increased in epileptic and stroke patients. It is decreased in depressed patients and in patients with brain atrophy. Aspartic acid supplements are being evaluated. Five grams can raise blood levels. Magnesium and zinc may be natural inhibitors of some of the actions of aspartic acid. Aspartic acid, with the amino acid phenylalanine, is a part of a new natural sweetener, aspartame. This sweetener is an advance in artificial sweeteners, and is probably safe in normal doses to all except phenylketonurics. The jury is still out on the long term effects it has on many brain neurohormones. Aspartic acid may be a significant immunostimulant of the thymus and can protect against some of the damaging effects of radiation. Many claims have been made for the special value of administering aspartic acid in the form of potassium and magnesium salts. Since aspartic acid is relatively nontoxic, studies are now in progress to elucidate its pharmacological and therapeutic roles. (http://www.dcnutrition.com/AminoAcids). C4H7NO4, Iminodiacetate None None None 14.942 14.668 14.202 14.996 14.675 16.207 15.291 14.765 15.393 15.0 14.847 14.9 15.178 15.165 14.977 15.01 14.991 14.576 14.288 14.605 15.169 15.579 14.693 15.149 14.957 14.878 15.207 15.502 14.926 14.486 15.185 14.599 15.311 15.013 15.104 14.851 15.111 16.815 15.166 15.316 15.209 14.829 15.236 14.751 15.206 15.308 14.099 14.708 14.481 14.567 14.785 14.852 15.143 14.848 15.638 14.393 14.729 15.003 14.945 14.826 14.886 14.937 16.138 14.516 14.528 15.053 14.711 15.689 15.325 14.983 14.731 14.698 15.049 15.308 15.61 14.887 14.929 14.849 15.086 14.896 15.459 14.734 14.83 15.055 14.898 15.25 15.059 15.191 14.892 14.872 15.056 14.96 14.298 15.172 14.901 15.161 15.356 15.075 15.295 15.573 15.103 16.191 14.747 14.081 15.777 15.375 15.436 15.159 15.377 15.309 15.426 14.803 15.098 14.748 14.874 14.531 15.137 15.434 15.461 15.036 15.068 15.44 14.776 15.034 15.114 16.089 16.304 14.858 14.858 14.687 14.829 14.824 15.068 15.366 14.692 14.355 15.19 15.209 15.87 14.99 14.919 14.685 14.603 15.196 14.249 14.587 14.269 14.687 15.297 14.218 14.335 14.822 15.005 14.944 14.997 15.141 14.98 14.86 15.201 15.133 15.067 15.067 15.536 14.58 15.261 15.851 14.691 14.882 15.078 15.021 15.56 14.915 14.596 15.453 14.873 14.741 14.866 14.994 15.162 15.526 14.7 15.161 15.27 14.87 15.055 14.637 14.648 15.418 15.113 15.291 15.053 14.713 14.719 15.197 14.201 14.43 14.867 15.058 14.974 15.128 16.007 15.205 15.462 15.584 15.404 15.213 15.594 15.249 15.734 14.8 15.45 15.56 14.945 15.178 15.261 15.262 15.416 16.088 15.308 14.972 16.114 16.016 14.807 14.554 14.771 14.85 16.08 16.104 15.524 15.396 14.038 14.648 15.125 15.494 14.765 15.04 15.212 15.182 15.47 14.935 14.581 14.555 14.934 14.792 14.717 14.424 15.409 15.025 14.677 15.437 14.567 14.991 15.409 14.673 15.282 16.279 15.249 15.145 15.092 15.121 14.853 14.936 15.301 15.773 14.976 15.363 15.538 15.16 14.957 14.976 14.745 14.553 14.545 14.686 14.374 14.815 15.247 14.701 14.667 14.746 15.273 14.561 14.271 14.586 14.897 14.591 14.789 14.804 15.06 14.957 15.103 14.892 14.63 14.597 14.587 15.261 15.737 14.937 15.196 15.171 14.524 14.418 14.673 14.504 15.188 14.564 14.805 15.091 14.668 14.954 14.786 14.961 14.497 15.648 14.995 15.092 15.19 14.752 15.531 14.261 14.157 14.804 15.269 15.019 14.742 15.257 14.661 14.992 15.303 14.467 14.843 14.952 15.052 15.444 15.47 14.707 14.899 14.856 14.961 14.548 14.464 14.565 14.481 15.086 14.891 15.106 15.431 14.832 14.88 14.673 14.506 14.439 14.443 15.674 14.903 14.975 15.329 15.028 14.001 15.311 14.647 14.718 15.217 15.527 15.759 15.501 14.74 15.113 15.234 14.82 15.797 14.943 15.153 15.339 15.45 15.508 15.426 15.383 15.072 14.737 14.266 15.306 15.132 14.449 14.813 14.91 14.94 15.048 14.935 14.762 14.987 14.505 15.597 15.249 15.053 15.374 15.521 14.85 15.09 15.36 15.113 15.337 14.882 14.932 15.19 14.951 14.802 15.1 14.958 14.93 14.68 14.625 14.668 14.495 14.532 14.7 14.8 14.969 14.399 14.706 14.664 15.801 15.155 15.514 14.833 14.965 14.71 14.693 15.051 15.019 15.079 15.499 16.004 15.7 15.495 15.018 15.062 14.293 15.028 15.144 14.388 14.271 14.967 15.702 14.621 14.713 15.353 14.765 14.802 15.006 15.198 15.026 14.859 14.943 14.739 14.636 14.378 14.904 14.824 14.901 15.095 15.242 14.399 14.842 15.865 15.557 15.091 14.756 14.981 15.577 14.758 15.529 15.342 14.906 14.987 15.348 14.673 14.593 14.375 15.168 15.693 14.842 14.922 14.985 14.648 14.9 14.914 14.363 15.154 15.001 15.098 15.041 14.982 16.045 15.013 15.676 15.677 15.199 15.255 15.347 15.113 14.58 14.948 14.583 15.374 14.99 15.091 14.791 15.563 15.334 15.154 14.916 16.076 15.061 15.421 14.736 15.107 15.056 15.286 14.789 15.355 15.07 14.813 15.699 14.612 14.985 15.113 15.019 14.643 15.532 15.243 16.518 14.828 15.314 14.621 14.898 14.517 14.971 15.478 14.878 14.91 15.26 14.973 15.028 14.624 15.462 15.085 14.806 15.029 14.7 14.633 14.773 15.32 15.091 15.526 14.84 14.802 14.929 14.861 15.273 15.296 15.128 14.904 14.859 15.613 15.254 14.379 14.702 14.652 14.72 14.746 14.875 14.406 14.588 15.068 14.53 14.726 15.455 15.482 15.463 14.54 14.833 14.644 14.683 14.894 14.887 14.822 14.289 14.309 14.545 14.86 14.529 14.574 14.611 14.918 14.711 15.468 14.811 15.3 15.77 14.919 14.345 14.401 15.13 15.12 15.145 15.117 15.349 133.0142794_MZ L-Malic acid Un 1.0 None None None None Malic acid is a tart-tasting organic dicarboxylic acid that plays a role in many sour or tart foods. Apples contain malic acid, which contributes to the sourness of a green apple. Malic acid can make a wine taste tart, although the amount decreases with increasing fruit ripeness. (wikipedia). In its ionized form malic acid is called malate. Malate is an intermediate of the TCA cycle along with fumarate. It can also be formed from pyruvate as one of the anaplerotic reactions. In humans, malic acid is both derived from food sources and synthesized in the body through the citric acid cycle or Krebs cycle which takes place in the mitochondria. Malate's importance to the production of energy in the body during both aerobic and anaerobic conditions is well established. Under aerobic conditions, the oxidation of malate to oxaloacetate provides reducing equivalents to the mitochondria through the malate-aspartate redox shuttle. During anaerobic conditions, where a buildup of excess of reducing equivalents inhibits glycolysis, malic acid's simultaneous reduction to succinate and oxidation to oxaloacetate is capable of removing the accumulating reducing equivalents. This allows malic acid to reverse hypoxia's inhibition of glycolysis and energy production. In studies on rats it has been found that only tissue malate is depleted following exhaustive physical activity. Other key metabolites from the citric acid cycle needed for energy production were found to be unchanged. Because of this, a deficiency of malic acid has been hypothesized to be a major cause of physical exhaustion. Notably, the administration of malic acid to rats has been shown to elevate mitochondrial malate and increase mitochondrial respiration and energy production. C4H6O5 None None None 15.41 16.033 15.852 16.435 16.419 17.476 16.563 16.298 16.987 16.656 16.689 16.531 16.923 16.673 16.517 16.815 16.333 15.96 16.048 16.072 16.42 17.351 16.514 16.805 16.758 16.641 16.754 16.27 16.677 15.731 17.008 16.424 17.049 17.065 16.945 16.386 16.568 17.421 16.948 17.168 16.417 16.563 16.466 16.155 16.799 16.868 15.686 16.05 16.216 16.075 16.632 16.876 15.979 16.162 16.91 16.035 16.293 16.797 16.627 16.399 15.642 15.67 16.524 15.795 16.025 16.534 15.847 16.584 16.952 16.071 16.431 16.632 16.422 16.578 16.819 16.289 16.035 16.772 16.509 16.526 17.7 16.815 16.547 16.834 16.497 16.7 17.052 16.548 16.402 16.365 16.557 16.472 16.271 16.924 16.223 16.227 16.794 16.369 16.767 16.989 16.705 16.926 16.283 14.882 17.498 16.979 17.007 15.92 16.904 16.807 16.897 16.433 16.868 16.346 16.176 16.078 16.023 17.026 17.23 16.815 16.898 17.251 17.09 16.427 16.219 16.983 16.698 16.326 16.533 15.743 15.761 15.67 15.205 16.987 16.496 15.875 16.523 16.695 16.999 16.564 16.139 15.666 16.169 15.833 15.646 16.371 15.997 16.556 17.204 15.46 16.175 16.149 16.155 16.258 16.489 16.762 16.489 16.399 16.901 16.417 16.911 16.851 16.788 16.318 16.544 16.914 16.131 16.888 16.841 17.034 16.782 16.433 16.498 17.033 16.863 16.374 15.735 15.819 17.09 16.911 16.426 16.705 17.044 16.987 16.815 16.605 15.658 16.864 16.995 17.277 16.552 16.141 16.544 16.781 16.053 15.606 16.695 16.586 16.415 16.963 17.514 16.904 16.992 17.122 17.492 17.044 17.315 16.534 17.296 16.443 17.377 17.376 16.277 16.786 16.867 17.073 17.328 16.667 16.784 16.426 17.38 17.271 16.854 16.181 16.645 16.401 17.258 17.275 17.567 17.234 15.164 16.306 16.288 16.744 16.398 16.489 17.282 16.579 16.424 17.128 16.226 15.921 16.507 16.274 16.765 16.159 16.893 16.835 16.693 17.471 16.424 16.128 16.583 15.957 16.965 17.101 16.298 16.592 16.96 16.937 16.262 16.386 16.857 17.133 16.49 16.771 17.174 16.854 15.693 16.675 16.204 15.697 16.368 16.215 15.814 16.513 16.668 15.272 15.885 16.173 16.51 15.76 15.816 16.477 16.787 16.778 16.613 16.502 16.682 16.897 16.849 16.548 15.829 15.882 16.005 17.035 17.36 16.498 16.661 16.588 15.862 16.555 16.679 16.487 16.494 16.172 16.547 17.001 16.555 16.628 16.311 15.908 16.218 17.41 16.947 16.744 16.791 16.258 17.152 15.292 15.884 16.562 16.885 16.858 16.383 17.262 16.521 17.193 17.284 16.49 16.843 16.76 16.282 16.366 17.296 16.647 15.741 16.579 16.812 16.634 17.104 16.059 15.93 16.25 15.908 16.38 16.387 15.749 15.818 15.603 15.64 15.76 15.819 16.98 16.605 16.115 16.955 16.674 16.776 16.514 16.075 16.003 17.005 17.764 17.019 17.351 16.536 16.927 16.995 16.658 16.979 16.66 16.769 17.038 17.291 16.945 17.169 17.447 17.355 17.017 16.183 17.084 16.772 16.035 16.326 16.628 16.422 16.443 16.217 15.695 16.856 15.539 17.27 16.967 16.955 17.095 16.972 17.067 16.494 16.75 16.623 16.69 16.38 16.756 16.649 16.337 16.023 16.518 16.374 16.682 16.838 15.627 16.289 16.06 15.86 16.395 16.764 16.525 15.982 16.357 16.417 16.196 16.212 16.492 16.265 16.461 16.02 16.579 16.506 16.57 16.442 15.953 17.547 17.313 16.909 16.286 16.282 15.491 16.756 16.97 16.526 16.006 16.825 17.379 15.933 15.907 16.895 15.964 16.48 16.511 16.684 16.578 16.625 16.48 16.069 16.246 15.801 16.713 16.471 16.382 15.874 16.67 15.94 16.525 15.861 16.313 16.223 16.462 16.525 16.861 16.471 16.702 16.99 16.658 16.355 16.813 16.234 16.682 15.742 16.773 16.979 16.081 16.268 16.002 15.853 16.738 15.997 16.49 17.109 16.861 16.753 16.295 16.654 17.931 16.923 16.094 17.538 17.106 16.426 17.31 17.213 16.632 16.275 16.072 17.123 16.448 16.367 16.782 17.358 17.536 17.172 16.687 16.606 16.988 17.056 15.767 16.708 17.31 16.962 16.398 17.357 17.116 16.603 17.034 16.242 16.778 16.728 16.119 15.548 17.165 17.222 16.763 16.265 16.599 15.956 16.89 16.34 16.488 16.693 16.588 15.958 17.113 16.383 16.6 16.879 16.972 17.063 16.803 16.637 16.46 16.301 16.408 16.847 16.892 17.627 16.319 16.806 16.416 16.563 17.296 16.882 17.202 16.845 16.895 17.234 16.698 15.442 15.888 15.625 16.528 16.801 16.816 16.031 15.83 16.466 16.8 15.901 17.206 17.488 17.212 16.607 15.877 15.392 16.168 15.851 15.786 16.118 15.537 17.007 16.184 16.611 16.074 15.945 15.715 16.186 16.276 16.443 16.342 17.068 17.556 16.693 15.604 15.713 16.84 16.572 16.456 16.507 17.288 133.0505218_MZ Deoxyribose Un 1.0 None None None None Deoxyribose is an aldopentose, a monosaccharide containing five carbon atoms, and including an aldehyde functional group. It is derived from the pentose sugar ribose by the replacement of the hydroxyl group at the 2 position with hydrogen, leading to the net loss of an oxygen atom, and has chemical formula C5H10O4. In deoxyribose, the carbon furthest from the attached carbon is stripped of the oxygen atom in what would be a hydroxyl group in ribose. The common base adenine (a purine derivative) coupled to deoxyribose is called deoxyadenosine. The 5-triphosphate derivative of adenosine, commonly called adenosine triphosphate (ATP) is an important energy transport molecule in cells. -- Wikipedia. C5H10O4, 2,3-Dihydroxyvaleric acid, 1-Deoxy-D-xylulose, (R)-glycerol 1-acetate, (R)-2,3-Dihydroxy-isovalerate None None None 12.15 11.342 11.541 11.607 11.373 11.436 11.312 11.351 11.358 11.544 11.669 11.425 11.429 11.443 11.563 11.685 11.55 11.476 11.627 11.823 11.183 11.458 11.331 11.641 11.396 11.66 11.481 11.499 11.988 11.985 11.486 11.719 11.232 11.447 11.319 11.491 11.346 12.196 11.407 11.596 11.315 11.309 11.24 11.538 11.2 11.431 11.646 11.411 11.553 11.566 11.506 11.49 11.485 11.752 11.451 11.459 11.362 11.308 11.288 11.515 11.335 11.404 11.72 11.742 11.987 11.461 11.458 11.472 11.201 11.448 11.699 11.512 11.482 11.654 11.367 11.316 11.262 11.378 11.438 11.301 11.634 11.628 11.329 11.249 11.187 11.185 11.541 11.129 11.333 11.315 11.345 11.309 11.467 11.591 11.755 11.354 11.387 11.432 11.472 11.364 11.622 11.368 11.263 11.525 11.535 11.423 11.368 11.405 11.383 11.302 11.453 12.615 11.456 11.37 11.533 11.469 11.266 11.621 11.477 11.419 11.148 11.552 11.338 11.702 11.503 11.829 11.736 11.342 11.659 11.118 11.201 11.53 11.655 11.494 11.602 11.26 11.45 11.954 11.945 12.431 11.634 11.448 11.337 11.746 11.275 11.434 11.552 11.323 11.55 11.32 11.491 11.549 11.488 11.583 11.351 11.09 11.46 11.448 11.313 11.39 11.576 11.797 11.522 11.425 11.475 11.249 11.543 11.327 11.26 11.363 11.294 11.531 11.632 11.365 11.572 11.568 11.616 11.209 11.391 11.443 11.534 11.48 11.303 11.57 11.364 12.015 11.468 11.538 11.419 11.519 11.658 11.43 11.609 11.474 11.255 11.472 11.574 11.564 11.377 11.308 11.315 11.364 11.606 11.292 11.438 11.373 11.302 11.626 11.386 11.459 11.424 11.525 11.291 11.458 11.559 11.552 11.575 11.354 11.372 11.462 11.828 11.796 11.362 11.173 11.606 11.33 11.884 11.814 11.423 11.095 11.841 11.346 11.292 11.209 11.824 11.202 11.369 11.825 11.242 11.754 11.431 11.693 11.236 11.315 11.564 11.733 11.392 11.491 11.327 11.456 11.485 11.385 11.481 11.596 11.413 11.601 11.231 11.369 11.389 11.301 11.557 11.369 11.372 11.393 11.485 11.614 11.238 11.428 11.634 11.182 11.176 11.456 11.426 11.554 11.68 11.424 11.409 11.199 11.607 11.195 11.337 11.213 11.178 11.467 11.452 11.855 11.415 11.59 11.262 11.136 11.421 11.318 11.404 11.579 11.39 11.445 11.178 11.275 11.375 11.337 11.064 11.379 11.462 11.474 11.363 11.481 11.46 12.056 11.389 11.307 11.388 11.319 11.21 11.424 11.49 11.387 11.411 11.259 11.324 11.353 11.244 11.393 11.247 11.451 11.251 11.342 11.23 11.512 11.363 11.75 11.73 11.544 11.162 11.495 11.868 11.394 11.326 11.375 11.407 11.653 11.515 11.45 11.401 11.61 11.693 11.085 11.499 11.18 11.227 11.553 11.418 11.409 11.571 11.272 11.2 11.143 11.353 11.059 11.838 11.514 11.22 11.254 11.101 11.545 11.288 11.431 11.454 11.182 11.477 11.298 11.35 11.689 11.279 11.444 11.588 11.378 11.323 11.499 11.625 11.592 11.462 11.094 11.374 11.339 11.572 11.497 11.644 11.265 11.28 11.329 11.252 11.266 11.43 11.118 11.161 11.214 11.457 11.34 11.486 11.562 11.387 11.527 11.355 11.468 11.296 11.483 11.414 11.459 11.11 11.647 11.729 11.556 11.385 11.387 11.569 11.533 11.29 11.3 11.793 11.377 11.45 11.131 11.33 11.279 11.248 11.338 11.206 11.349 11.402 11.182 11.354 11.089 11.505 11.146 11.21 11.412 11.06 11.189 11.419 11.477 11.523 11.385 11.396 11.409 10.99 11.098 11.563 11.254 11.247 11.563 11.495 11.148 11.433 11.652 11.242 11.246 11.212 11.509 11.268 10.992 11.534 10.859 11.31 11.126 11.325 11.593 11.419 11.255 11.379 11.612 11.32 11.335 11.157 11.371 11.296 11.298 11.373 11.436 11.263 11.388 11.418 11.257 11.196 11.672 11.572 11.345 11.388 11.128 11.448 11.437 11.323 11.142 11.328 11.488 11.351 11.457 11.247 11.557 11.241 11.494 11.494 11.285 11.558 11.45 12.203 11.526 11.502 11.612 11.587 11.506 11.496 11.831 11.568 11.351 11.504 12.196 11.534 11.354 11.431 11.465 11.597 11.444 11.286 11.419 12.126 11.89 11.325 11.786 11.503 11.485 11.821 11.727 11.335 11.449 11.671 11.204 11.552 11.241 11.368 11.409 11.399 11.335 11.377 11.396 11.481 11.581 11.546 11.638 11.327 11.509 11.425 11.431 11.266 11.246 11.479 11.47 11.67 11.311 11.393 11.448 11.302 11.568 11.502 11.518 11.408 11.358 11.062 11.587 11.443 11.352 11.439 11.481 11.346 11.462 11.551 11.755 11.6 11.862 11.333 11.367 11.781 11.65 11.29 11.509 11.414 11.63 11.274 11.363 11.767 11.432 11.435 11.688 11.656 12.022 11.607 11.678 11.586 11.246 11.482 11.635 11.679 11.677 11.836 11.299 11.471 11.165 11.555 11.558 135.0307081_MZ Hypoxanthine Un 1.0 None None None None C5H4N4O None None None 17.173 16.676 16.503 17.532 16.948 17.258 17.098 16.369 16.101 17.843 17.423 17.445 16.937 16.428 17.359 17.425 17.038 16.906 16.987 16.692 17.265 17.17 17.342 16.815 16.836 17.186 17.101 16.961 16.854 16.434 16.213 16.087 16.314 16.155 16.884 16.762 16.825 16.896 16.89 17.439 17.329 16.611 16.226 16.574 16.445 16.56 16.372 16.965 16.707 16.641 16.661 16.711 17.193 16.254 16.968 17.284 16.402 17.141 16.972 16.394 17.127 15.718 16.868 17.444 17.697 18.14 16.747 17.185 16.345 17.166 17.442 16.684 16.106 16.753 17.142 16.827 16.708 16.849 15.896 16.561 17.733 17.402 17.148 16.768 16.654 16.698 17.079 16.916 16.607 16.796 17.19 16.885 17.431 17.122 15.622 16.912 17.46 16.236 16.468 16.896 17.175 16.639 17.294 17.769 16.864 15.861 15.671 17.179 16.419 17.218 16.54 15.769 17.229 16.551 17.116 17.108 16.638 17.165 16.873 16.947 18.13 17.538 17.011 16.957 16.844 16.567 16.754 17.203 16.695 16.767 17.029 16.275 16.96 16.872 16.636 17.046 15.841 17.84 17.711 16.479 16.372 16.84 17.299 17.028 17.146 16.559 16.719 17.085 17.394 16.416 16.461 16.963 16.384 16.53 16.853 16.885 16.97 16.669 17.149 17.096 17.091 16.822 16.039 16.181 17.488 16.915 17.375 16.788 16.34 16.6 17.095 17.001 16.941 17.338 16.59 16.996 16.713 17.197 16.914 17.057 17.221 17.327 16.583 16.29 17.57 16.722 16.321 17.768 17.38 17.056 16.546 16.8 16.749 17.061 17.188 16.84 16.714 16.987 16.525 16.853 17.375 16.701 16.753 17.076 17.558 17.701 16.489 16.503 17.239 16.489 17.042 16.939 16.609 17.249 17.594 17.115 16.835 17.942 16.385 16.497 17.134 17.465 16.989 15.85 16.647 16.716 17.365 17.387 17.092 17.193 16.513 16.546 17.167 16.735 16.938 17.052 16.858 17.006 17.154 16.588 17.129 16.625 16.637 16.805 16.417 16.933 17.337 16.774 16.704 16.629 16.945 17.772 17.791 16.026 17.001 16.81 16.31 17.331 16.906 17.246 16.619 17.014 16.652 16.674 16.984 16.614 16.6 17.282 17.072 16.764 17.102 16.84 16.972 16.773 17.313 16.835 17.311 16.72 16.054 17.637 18.121 17.362 16.96 17.029 17.383 17.75 17.373 16.962 17.194 16.24 16.575 16.458 16.359 17.108 16.699 16.733 17.555 16.404 16.238 17.796 17.891 16.722 16.773 16.803 16.704 16.789 17.029 16.659 16.458 16.926 16.838 16.877 17.92 17.233 17.249 17.086 17.164 17.276 17.109 16.786 16.832 17.212 17.303 16.952 16.624 16.479 16.644 16.427 16.539 17.173 16.664 16.789 17.468 16.685 16.689 15.981 17.55 17.296 16.869 17.034 16.846 16.466 16.257 17.237 16.621 17.842 17.096 16.592 17.602 16.935 16.593 16.609 16.254 16.897 16.884 17.129 16.732 16.998 16.79 17.298 16.933 16.958 16.729 16.691 16.759 17.087 17.131 17.377 18.253 17.308 17.155 16.225 17.711 17.943 17.572 17.003 16.942 16.846 16.25 16.425 16.403 17.748 16.207 16.847 16.446 16.935 17.367 17.03 16.503 16.555 16.797 16.028 17.085 17.111 16.786 17.179 17.275 16.395 16.802 17.528 17.136 17.63 16.397 16.986 16.59 16.773 16.639 17.396 16.666 16.529 18.1 16.922 16.42 16.863 16.83 16.598 16.939 17.359 16.662 17.177 16.528 17.321 17.04 16.534 17.282 16.817 16.851 16.757 17.463 16.58 17.15 16.808 17.585 17.063 17.434 16.96 16.598 16.55 17.148 17.575 16.548 17.23 16.402 16.678 17.138 17.016 16.703 16.454 17.173 17.035 16.952 16.502 17.233 16.606 17.33 17.06 17.244 16.934 17.712 16.856 17.44 17.122 17.236 17.031 17.144 16.853 16.595 17.313 16.402 16.999 18.187 17.581 16.941 17.497 17.577 17.794 16.734 16.836 16.971 16.951 16.781 16.599 16.899 16.418 16.729 17.92 16.629 16.916 17.14 17.21 16.754 17.162 16.61 17.047 16.823 17.717 16.124 17.025 16.801 17.029 16.537 16.422 16.471 16.946 16.539 16.247 16.303 16.132 16.762 16.616 16.085 16.182 17.715 16.732 17.069 17.211 16.403 16.441 15.872 16.18 16.651 16.506 16.59 16.959 16.611 16.523 16.983 17.7 16.615 16.798 17.077 17.638 16.51 17.322 16.974 16.924 17.047 17.03 16.918 16.629 17.256 15.971 16.548 16.416 16.573 16.834 16.704 16.873 16.393 16.923 17.518 16.626 17.56 16.303 17.797 16.751 16.41 17.346 17.478 17.672 16.786 16.812 16.997 16.567 17.343 16.743 16.497 17.45 16.412 16.313 16.252 16.019 16.068 16.117 15.914 16.682 16.786 17.395 16.529 16.453 16.097 16.139 16.756 16.633 16.349 16.327 16.627 16.413 16.453 16.592 16.151 16.646 17.103 16.825 16.711 16.465 16.607 16.768 16.669 17.139 16.758 16.772 16.907 17.01 17.225 16.207 17.332 17.34 135.0451688_MZ Phenylacetic acid Un 1.0 None None None None Phenyl acetate (or phenylacetate) is a carboxylic acid ester that has been found in the biofluids of patients with nephritis and/or hepatitis as well as patients with phenylketonuria (PKU). Excess phenylalanine in the body can be disposed of through a transamination process leading to the production of phenylpyruvate. The phenylpyruvate can be further metabolized into a number of products. Decarboxylation of phenylpyruvate gives phenylacetate, while a reduction reaction gives phenyllactate. The phenylacetate can be further conjugated with glutamine to give phenylacetyl glutamine. All of these metabolites can be detected in serum and urine of PKU patients. Phenyl acetate is also produced endogenously as the metabolite of 2-Phenylethylamine, which is mainly metabolized by monoamine oxidase to form phenyl acetate. 2-phenylethylamine is an "endogenous amphetamine" which may modulate central adrenergic functions, and the urinary phenyl acetate levels have been postulated as a marker for depression. (PMID: 17978765, 476920, 6857245). Phenylacetate is also found in essential oils, e.g. neroli, rose oil, free and as esters' and in many fruits. As a result it is used as a perfumery and flavoring ingredient. C8H8O2, 4-Hydroxyphenylacetaldehyde None None None 15.241 14.512 14.513 14.946 14.655 15.263 15.043 14.31 14.894 15.388 14.926 14.821 14.583 14.582 15.021 14.976 15.165 14.845 14.835 14.962 15.049 14.588 15.465 15.114 14.774 14.992 15.022 14.43 15.132 14.727 14.566 14.657 14.666 14.635 14.989 14.645 14.602 14.951 15.016 15.254 15.048 14.389 14.795 14.757 14.838 14.812 14.898 14.549 14.722 14.767 14.629 15.135 14.241 14.963 14.75 15.138 14.838 14.801 14.654 14.832 14.687 15.071 14.558 15.206 15.225 15.224 14.913 14.994 14.702 14.995 15.243 14.508 14.423 14.627 14.854 14.732 14.509 14.913 14.84 15.152 15.267 15.278 15.026 14.132 14.593 14.898 15.592 15.212 14.858 14.934 15.074 14.387 15.286 14.968 14.252 14.975 14.909 14.176 14.91 14.875 14.863 14.562 14.755 15.245 14.658 14.946 14.6 14.653 14.842 15.134 14.59 14.163 14.996 14.635 14.627 14.726 14.648 14.484 14.964 15.091 15.582 15.123 14.993 14.88 14.714 13.957 14.135 14.631 14.718 15.005 14.957 14.706 14.424 15.409 14.652 15.097 14.762 15.099 14.999 14.633 15.38 15.033 15.706 14.928 15.257 14.67 14.76 14.787 14.622 14.668 14.633 14.982 14.83 14.793 14.836 14.958 14.676 14.585 14.939 14.8 14.955 14.991 14.61 14.414 15.255 14.998 14.956 14.816 14.559 14.86 15.47 14.878 15.156 14.69 14.66 14.749 14.368 15.06 14.957 14.909 14.886 14.574 14.482 14.418 14.639 14.429 14.195 15.293 15.134 14.796 14.625 14.622 14.755 14.717 15.213 14.794 15.177 14.942 14.694 14.913 15.204 14.491 14.768 14.773 15.218 15.191 14.217 14.607 14.957 14.255 14.695 14.771 14.837 14.98 14.868 14.962 14.683 15.295 14.546 14.781 14.202 14.444 14.532 14.571 14.634 14.51 14.692 14.602 14.901 14.432 14.427 14.95 14.708 14.906 14.861 14.955 14.837 14.815 14.958 15.29 14.885 14.915 14.835 14.828 14.434 14.468 15.321 15.011 14.908 14.945 14.862 15.253 15.428 14.651 15.054 14.828 14.827 14.968 14.686 15.474 14.76 14.707 14.927 14.897 14.978 14.725 15.118 14.692 14.603 14.537 15.194 14.454 14.32 14.651 14.788 14.787 14.977 14.769 14.791 15.183 15.599 15.1 14.701 15.124 14.82 15.558 15.049 14.971 14.839 14.639 14.747 14.505 14.409 14.75 14.493 14.496 15.224 14.876 14.786 15.293 14.876 14.905 14.888 14.453 14.707 14.801 14.696 14.773 14.578 14.694 14.906 14.598 15.101 15.215 15.014 14.88 15.128 15.097 14.735 14.716 14.64 14.742 14.608 15.155 15.021 14.993 15.063 14.586 14.723 14.941 14.95 14.875 14.687 14.579 15.174 14.548 14.996 14.608 14.672 14.795 14.837 14.967 14.636 14.825 14.603 15.317 14.82 14.794 15.044 14.75 14.841 15.128 14.802 15.057 15.089 14.862 14.683 15.108 15.266 14.963 14.84 14.851 14.797 15.17 14.644 14.929 14.952 15.054 15.236 14.748 14.675 15.053 15.195 15.406 14.9 14.533 14.794 15.0 14.875 14.525 14.51 15.308 14.407 14.769 14.515 14.75 14.901 14.638 14.671 14.835 14.938 14.427 14.916 14.765 14.597 14.684 15.092 14.878 14.698 14.963 14.852 15.002 14.688 14.846 14.881 14.921 14.914 15.301 15.063 14.658 14.835 14.762 14.721 14.708 15.037 14.503 15.113 15.296 14.687 14.599 14.972 15.143 14.999 14.574 14.697 14.367 14.97 14.98 15.03 14.838 14.791 15.398 14.939 15.114 14.972 14.735 14.666 14.638 15.049 15.19 15.259 15.069 14.761 14.788 14.955 14.949 14.952 15.216 14.832 14.938 14.946 14.797 15.185 15.287 15.023 14.587 14.605 14.938 14.94 14.714 15.056 14.979 14.96 15.111 14.526 14.776 15.275 14.538 14.62 14.975 15.735 15.046 14.618 14.624 15.202 15.444 14.911 14.899 15.216 15.005 14.567 14.326 14.872 14.568 15.13 15.201 14.702 14.464 14.588 15.181 14.591 14.803 14.786 14.305 14.467 15.079 14.898 15.228 15.248 14.896 14.915 14.628 14.619 14.984 15.056 14.295 14.66 14.197 14.591 14.668 14.678 14.586 15.186 14.72 14.655 14.837 14.751 14.4 14.346 14.484 14.538 14.82 14.503 14.916 14.907 14.438 14.736 15.047 14.829 14.541 14.756 14.613 14.632 15.119 14.821 14.818 14.736 14.857 14.58 14.557 14.979 14.442 14.419 14.65 14.699 14.742 14.65 14.757 14.817 14.654 14.978 14.651 15.06 14.906 15.383 14.68 14.873 14.86 15.159 15.262 14.994 14.599 14.464 14.892 15.058 14.814 14.111 14.831 14.44 14.84 15.164 14.223 14.501 14.833 14.502 14.94 14.683 14.897 14.703 14.618 14.389 14.779 14.469 14.842 14.764 14.382 14.449 14.488 14.609 14.611 14.366 14.918 15.066 14.661 14.733 14.77 14.566 14.653 14.446 14.709 14.852 14.504 14.617 14.946 14.826 14.604 15.131 14.91 136.0412797_MZ Trigonelline Un 1.0 None None None None Trigonelline is an alkaloid with chemical formula C7H7NO2 and CAS number 535-83-1. Trigonelline is a product of the metabolism of niacin (vitamin B3) which is excreted in the urine. It is also found in coffee, where it may help to prevent dental caries by preventing the bacteria Streptococcus mutans from adhering to teeth. Trigonelline occurs in many other plants, including fenugreek seeds, garden peas, hemp seed, oats and potatoes. C7H7NO2, 3-Pyridylacetic acid, 2-Aminobenzoic acid, p-Aminobenzoic acid None None None 12.667 12.478 12.474 12.838 12.663 12.875 12.65 12.466 12.38 13.06 12.634 12.712 12.629 12.527 12.941 12.837 12.734 12.695 12.566 12.604 12.927 12.762 12.901 12.66 12.751 12.847 12.65 12.923 12.712 12.359 12.559 12.49 12.486 12.354 12.788 12.523 12.569 12.869 12.686 12.871 12.621 12.535 12.682 12.701 12.384 12.55 12.35 12.565 12.738 12.551 12.624 12.8 12.533 12.471 12.626 12.871 12.509 12.659 12.789 12.694 12.815 12.536 12.558 12.62 12.968 12.858 12.561 12.85 12.445 12.801 12.981 12.51 12.36 12.433 12.73 12.6 12.496 12.539 12.536 12.555 13.071 13.064 12.559 12.35 12.371 12.598 12.895 12.662 12.51 12.573 12.792 12.382 12.854 12.6 12.513 12.556 12.676 12.225 12.541 12.658 12.982 12.504 12.855 13.065 12.545 12.668 12.572 12.718 12.453 12.622 12.514 12.996 12.689 12.474 12.853 12.784 12.335 12.839 12.683 12.855 12.873 12.791 12.696 12.556 12.502 12.536 12.662 12.565 12.459 12.413 12.602 12.526 12.483 12.784 12.637 12.836 12.593 13.169 13.172 12.514 12.674 12.92 13.001 12.782 12.744 12.796 12.676 12.633 12.603 12.333 12.625 12.745 12.6 12.785 12.553 12.593 12.657 12.575 12.643 12.624 12.899 12.849 12.638 12.485 12.925 12.601 12.615 12.545 12.41 12.61 12.684 12.853 13.038 12.8 12.611 12.687 12.4 12.686 12.702 12.723 12.843 12.645 12.464 12.397 12.739 12.789 12.294 12.896 12.713 12.735 12.492 12.512 12.694 12.894 12.657 12.553 12.716 12.75 12.796 12.489 12.787 12.521 12.549 12.736 12.926 12.859 12.555 12.455 12.76 12.382 12.586 12.816 12.619 12.717 12.935 12.617 12.419 13.138 12.451 12.647 12.862 12.939 12.62 12.473 12.665 12.61 12.888 13.074 12.835 12.446 12.484 12.602 12.676 12.588 12.515 12.733 12.542 12.659 12.613 12.862 12.584 12.532 12.528 12.567 12.49 12.808 12.826 12.724 12.573 12.536 12.78 12.769 12.952 12.556 12.862 12.611 12.568 12.728 12.801 12.893 12.56 12.473 12.899 12.453 12.585 12.512 12.588 12.785 12.87 12.445 12.607 12.544 12.657 12.496 12.81 12.542 12.912 12.62 12.453 12.786 13.139 12.838 12.779 12.915 12.725 13.281 12.676 12.839 12.702 12.431 12.548 12.659 12.261 12.542 12.31 12.565 12.742 12.601 12.637 12.915 12.815 12.567 12.638 12.531 12.618 12.708 12.754 12.59 12.573 12.505 12.729 12.635 12.959 12.698 12.892 12.822 12.849 12.764 12.706 12.687 12.46 12.665 12.591 12.747 12.457 12.461 12.845 12.647 12.565 12.318 12.876 12.763 12.594 12.613 12.816 12.358 12.977 12.792 12.606 12.659 12.651 12.502 12.515 12.669 12.64 12.756 12.692 12.631 12.812 12.57 12.742 12.447 12.492 12.407 12.596 12.425 12.579 12.558 13.187 12.92 12.554 12.424 12.425 12.806 12.432 12.723 12.543 13.039 13.008 12.719 12.816 12.718 12.775 13.066 13.013 12.408 12.598 12.686 12.605 12.568 12.42 12.739 12.516 12.705 12.701 12.657 12.608 12.539 12.539 12.515 12.511 12.411 12.781 12.674 12.516 12.538 12.989 12.578 12.665 12.974 12.773 12.815 12.45 12.599 12.574 12.66 12.529 12.796 12.525 12.592 13.154 12.622 12.612 12.594 12.599 12.465 12.66 12.916 12.828 12.846 12.617 12.805 12.765 12.518 12.588 12.624 12.626 12.611 12.702 12.493 12.772 12.63 12.897 12.524 12.674 12.562 12.489 12.515 12.828 12.868 12.825 12.603 12.602 12.525 12.371 12.586 12.732 12.905 12.378 12.59 12.648 12.456 12.79 12.791 12.76 12.825 12.749 12.689 12.741 12.721 12.978 12.539 12.725 12.589 12.734 12.639 12.539 13.967 12.654 12.777 13.108 12.794 12.498 12.979 12.876 12.97 12.658 12.611 12.823 12.551 12.548 12.656 12.758 12.656 12.763 12.838 12.584 12.331 12.56 12.982 12.56 12.628 12.528 12.506 12.494 12.975 12.5 13.019 12.653 12.729 12.363 12.345 12.444 12.618 12.921 12.45 12.622 12.433 12.694 12.54 12.552 12.7 13.022 12.331 12.662 12.729 12.468 12.421 12.365 12.578 12.626 12.518 12.348 12.683 12.75 12.379 12.631 12.889 12.467 12.652 12.675 13.074 12.468 12.883 12.737 12.642 12.834 12.675 12.571 12.507 12.954 12.434 12.559 12.525 12.624 12.684 12.431 12.505 12.417 12.609 12.649 12.464 12.863 12.693 12.881 12.642 12.9 12.664 12.977 12.954 12.5 12.718 12.599 12.513 12.831 12.614 12.686 12.839 12.515 12.623 12.85 12.294 12.454 12.609 12.583 12.779 12.698 12.874 12.672 12.453 12.395 12.849 12.722 12.637 12.48 12.697 12.765 12.341 12.718 12.633 12.412 12.978 12.931 12.713 12.659 12.697 12.721 12.684 12.701 13.229 12.694 12.515 12.602 12.557 12.64 12.582 12.888 12.776 136.0508840_MZ Isoniazid Un 1.0 None None None None C6H7N3O None None None 12.291 11.91 12.018 12.283 12.109 12.343 12.268 12.008 12.234 12.253 12.271 12.078 12.375 12.245 12.331 12.327 12.318 12.217 12.158 12.34 12.369 12.095 12.626 12.364 12.256 12.348 12.239 12.199 12.23 11.907 12.075 12.118 12.272 12.126 12.369 12.239 12.296 12.349 12.386 12.282 12.256 11.988 12.386 12.426 11.913 12.147 12.012 12.079 12.193 12.232 12.205 12.205 11.845 12.182 12.16 12.233 12.398 12.313 12.156 12.38 12.169 12.247 12.177 12.454 12.339 12.155 12.254 12.335 12.262 12.27 12.446 12.225 12.064 12.108 12.15 12.185 11.868 12.179 12.258 12.359 12.457 12.456 12.202 11.927 12.078 12.252 12.713 12.364 12.209 12.213 12.301 11.853 12.377 12.272 11.837 12.188 12.139 11.73 12.273 12.277 12.198 12.117 12.213 12.208 12.23 12.477 12.176 12.047 12.344 12.49 12.329 11.961 12.358 11.988 12.27 12.113 12.182 12.326 12.276 12.442 12.236 12.243 12.098 12.515 12.471 11.932 11.999 12.009 12.127 12.243 12.221 12.088 11.742 12.683 12.299 12.297 12.271 12.215 12.24 12.387 12.597 12.496 12.732 12.23 12.355 12.094 12.174 12.184 12.043 12.059 12.019 11.933 12.349 12.406 12.039 12.201 12.21 12.097 12.325 12.053 12.479 12.339 12.194 12.046 12.34 12.268 12.131 12.151 11.966 12.246 12.439 12.494 12.426 12.079 12.274 11.964 11.939 12.235 12.305 12.369 12.146 11.995 12.069 11.929 11.989 11.896 12.115 12.225 12.165 12.213 12.431 12.181 12.304 11.947 12.305 12.154 12.266 12.144 12.076 12.1 12.3 12.114 12.116 12.0 12.462 12.136 12.194 12.02 12.227 11.988 12.25 12.289 12.309 12.25 12.154 12.343 12.052 12.306 12.181 12.34 12.111 12.086 12.02 11.837 12.18 12.024 12.122 12.094 12.091 11.75 11.832 12.207 12.092 12.202 12.216 12.026 12.198 12.088 12.119 12.56 12.078 12.355 12.288 12.147 12.021 11.977 12.533 12.355 12.327 12.358 12.173 12.18 12.286 12.243 12.452 12.119 12.195 12.135 12.109 12.552 12.218 12.022 12.43 12.277 12.212 12.276 12.542 12.307 12.221 12.156 12.245 12.145 11.97 12.212 12.093 12.136 12.337 12.447 12.377 12.209 12.487 12.283 12.135 12.369 12.152 12.782 12.29 12.232 12.093 12.198 12.185 12.086 11.966 12.207 12.156 12.167 12.38 12.31 12.314 12.289 11.905 12.14 12.368 12.152 12.256 12.167 12.09 12.046 12.063 12.122 12.203 12.053 12.046 12.349 12.233 12.313 12.338 12.326 12.218 12.107 12.16 12.093 11.949 12.332 12.243 12.437 12.426 12.25 12.285 11.938 12.433 12.355 12.021 12.185 12.52 11.911 12.311 11.936 12.198 12.348 12.245 12.369 12.18 12.248 12.169 12.429 12.443 12.209 12.309 12.077 12.358 12.298 12.275 12.372 12.431 12.147 12.363 12.29 12.731 12.235 12.24 12.099 12.188 12.439 11.999 12.316 12.158 12.244 12.206 12.116 11.94 12.456 12.047 12.314 12.196 11.978 12.135 12.328 12.283 12.086 12.164 12.248 12.233 12.359 12.082 12.239 12.223 12.007 12.273 12.135 12.215 12.027 12.258 12.017 12.057 11.996 12.385 12.276 12.396 12.428 12.333 12.192 12.062 12.211 12.202 12.236 12.251 12.362 12.299 12.082 11.957 12.206 12.144 12.153 12.374 12.112 12.333 12.426 12.137 12.263 12.337 12.191 12.289 12.175 12.165 11.935 12.246 12.273 12.221 12.321 12.235 12.503 12.269 12.437 12.396 12.392 12.074 11.955 12.351 12.256 12.461 12.173 12.174 12.124 12.146 12.286 12.377 12.487 12.095 12.191 12.158 12.204 12.318 12.492 12.189 11.94 12.205 12.239 12.179 12.23 12.4 12.21 12.188 12.385 12.055 12.163 12.47 12.109 12.106 12.215 12.444 12.234 12.173 12.048 12.305 12.481 12.222 12.227 12.268 12.385 11.997 11.898 12.183 12.149 12.421 12.302 12.045 11.856 11.962 12.446 12.093 12.166 12.186 11.867 11.77 12.251 12.341 12.521 12.454 12.219 12.203 11.985 12.03 12.271 12.4 12.1 12.225 11.995 12.247 12.086 12.191 12.187 12.318 12.09 12.13 12.279 12.095 12.045 11.963 12.131 12.182 12.129 12.154 12.483 12.218 12.133 12.19 12.389 12.118 12.278 12.29 11.925 12.025 12.345 12.168 12.03 12.036 12.184 12.099 12.04 12.307 12.193 11.945 12.15 12.106 12.218 12.071 12.189 12.28 12.224 12.115 12.123 12.186 12.177 12.332 12.267 12.206 12.156 12.311 12.392 12.336 12.209 12.102 12.209 12.395 12.345 11.878 12.35 11.991 12.346 12.486 12.031 12.249 12.335 12.212 12.298 12.185 12.15 12.001 12.034 11.868 12.49 12.18 12.193 12.219 12.154 12.155 12.131 12.232 12.178 12.05 12.232 12.582 12.118 12.21 12.19 12.138 12.148 12.236 12.215 12.471 12.016 12.28 12.038 12.158 11.945 12.324 12.333 136.0766207_MZ Tyramine Un 1.0 None None None None m-Tyramine is an amine derived from Tyrosine, Phenylethylamine and other catecholamines. (PMID 7335956). C8H11NO, 2-Hydroxyphenethylamine, Dimethylaniline-N-oxide None None None 10.533 10.95 10.693 10.672 11.596 11.399 10.585 10.614 10.83 11.738 11.027 10.52 11.037 10.739 10.835 10.819 10.864 10.913 10.879 10.84 10.934 11.205 11.187 13.719 10.969 10.683 11.54 10.822 10.682 10.837 10.472 10.808 10.204 9.741 10.929 10.892 10.937 11.227 10.932 11.035 11.003 10.698 10.109 10.619 10.723 10.788 10.975 10.325 10.793 10.719 10.8 11.373 10.745 11.019 10.841 11.572 9.954 10.875 10.26 11.033 11.116 10.198 10.92 10.19 11.61 10.696 11.722 10.934 10.493 10.759 11.169 10.909 13.367 10.812 10.914 10.761 10.586 10.526 11.333 10.762 10.869 11.182 10.667 10.637 11.109 11.182 11.032 11.077 10.766 10.865 10.434 11.481 11.167 10.775 14.673 11.146 11.107 10.897 10.598 11.616 11.33 10.574 10.76 10.982 10.838 11.108 10.83 10.972 10.769 11.371 10.402 15.571 10.616 10.617 10.794 10.793 10.46 11.127 10.951 11.058 10.919 10.934 10.493 10.792 10.722 10.552 11.115 10.969 11.191 10.781 10.964 11.415 10.627 11.002 10.719 10.845 10.984 11.191 11.272 10.618 11.868 11.115 11.345 11.127 11.033 10.994 11.108 10.944 10.542 10.792 10.944 11.23 11.337 11.101 10.962 10.78 11.046 11.052 10.975 10.768 11.556 11.16 10.804 11.149 11.27 10.896 11.821 10.741 10.596 11.008 10.837 11.192 11.203 10.49 10.97 10.888 10.867 10.788 10.87 12.467 12.188 10.802 10.981 10.686 10.669 11.904 10.77 11.058 11.014 10.753 10.834 10.915 12.625 10.542 10.978 10.721 11.033 11.189 11.865 10.964 11.403 10.784 11.205 10.987 11.086 10.89 10.887 10.095 10.865 10.837 10.859 11.25 11.329 11.391 10.787 11.157 10.702 12.242 10.727 10.638 10.495 10.541 11.523 9.828 11.185 10.825 10.868 11.107 10.978 10.739 10.725 11.096 10.87 10.84 10.703 10.503 10.836 10.514 11.246 11.06 10.902 10.75 10.903 10.822 10.661 10.706 11.168 11.066 11.73 10.662 12.499 11.363 11.027 10.899 10.984 11.135 10.498 10.565 11.169 11.18 11.149 10.773 10.901 10.908 10.971 10.848 10.408 10.877 10.739 10.743 11.222 10.444 10.577 11.08 10.73 10.616 10.921 10.877 10.679 11.204 11.086 11.123 11.083 11.25 10.45 11.627 10.932 12.314 10.965 10.691 10.773 10.837 10.617 11.236 10.268 10.931 10.82 10.885 11.154 11.004 10.671 10.797 10.931 10.801 10.836 11.101 11.225 10.751 11.024 12.511 10.678 10.97 11.035 10.974 10.768 11.103 11.248 11.117 12.681 10.843 10.824 12.003 11.706 11.218 10.925 10.377 11.076 11.149 10.875 11.077 11.124 11.177 11.037 11.047 11.853 10.69 11.128 10.924 10.797 11.031 10.946 10.405 10.479 10.858 11.178 10.904 10.895 10.952 11.19 10.7 12.682 10.43 10.922 10.825 10.341 10.634 10.832 10.82 11.413 11.115 10.684 10.739 10.697 11.952 11.261 10.977 10.606 10.785 11.888 10.835 13.305 11.641 11.077 11.15 10.677 10.635 10.836 11.417 11.362 11.025 10.776 10.703 11.092 10.743 11.361 10.698 10.643 10.747 10.878 11.349 10.691 11.018 11.161 10.988 11.028 11.425 11.253 10.98 10.885 11.114 11.122 10.89 10.889 10.907 11.041 10.812 10.962 11.292 11.174 10.904 12.737 10.782 10.779 11.102 11.307 10.734 10.871 10.984 13.258 10.702 10.887 10.806 11.62 10.803 10.83 11.048 11.767 11.123 11.149 10.739 10.513 10.597 11.309 10.475 10.845 10.696 11.108 11.293 11.038 11.363 11.497 10.927 10.845 10.646 10.622 10.786 12.093 11.295 10.61 11.025 10.402 10.623 11.044 11.029 11.132 10.319 10.945 11.449 10.671 10.889 11.138 10.827 11.172 10.246 10.611 10.845 10.977 11.119 12.765 13.322 10.981 10.998 10.769 10.459 11.236 11.163 10.514 10.725 10.833 10.819 10.841 10.774 10.596 13.262 10.906 10.888 11.07 10.369 11.024 11.222 10.712 10.776 10.61 10.54 10.028 11.14 10.085 12.033 11.15 10.743 10.937 10.921 11.229 11.017 14.734 10.682 13.441 10.667 10.817 10.64 10.899 11.329 11.062 10.64 10.882 10.851 10.935 10.64 10.65 11.12 10.92 10.642 10.66 11.151 11.02 10.687 10.908 10.738 10.611 11.163 11.009 10.853 10.684 11.042 10.684 10.655 11.316 10.764 10.808 10.945 10.867 10.043 10.829 10.932 10.931 10.913 10.821 10.925 10.714 10.901 10.834 10.967 11.04 11.337 11.291 11.037 11.468 10.942 11.633 10.772 10.684 10.777 10.999 11.227 11.114 10.706 10.746 10.812 10.789 10.758 10.818 10.515 10.879 10.685 10.95 11.227 11.081 12.111 10.811 10.479 14.24 11.016 10.619 11.042 11.081 10.689 10.695 10.84 11.093 10.989 10.865 10.971 11.164 11.108 11.001 11.296 11.081 10.944 11.03 11.375 11.035 10.692 10.876 10.866 10.942 10.847 11.339 11.841 138.9792165_MZ Acetylphosphate Un 1.0 None None None None Acetylphosphate or actyl phosphate is a compound involved in taurine and hypotaurine metabolism as well as pyruvate metabolism. It is generated from sulfoacetaldehyde, converted to acetyl-CoA and acetate via phosphate acetyltransferase (EC:2.3.1.8) and acetate kinase (EC:2.7.2.1) respectively. It is also an intermediate in pyruvate metabolism. It is generated from pyruvate and the formation is catalyzed by pyruvate oxidase (EC:1.2.3.3). C2H5O5P, Phosphonoacetate None None None 11.974 12.548 12.326 13.01 12.481 12.142 12.704 12.363 12.731 12.99 13.042 12.631 13.013 12.68 12.689 12.723 12.229 12.653 12.599 12.391 12.767 12.631 12.527 12.727 12.745 12.863 12.833 12.654 12.991 12.665 12.595 12.987 13.202 12.744 12.898 12.496 12.971 13.034 12.521 12.749 12.52 12.532 13.011 13.152 12.635 13.065 12.295 13.047 12.966 12.553 12.722 12.899 12.553 13.127 12.673 12.682 12.587 12.974 13.234 12.992 12.617 12.486 12.832 12.69 12.788 12.642 12.312 12.592 12.54 12.886 12.863 12.751 12.622 12.598 12.225 12.475 12.52 12.561 12.724 13.019 12.869 13.152 12.677 12.572 12.48 12.616 13.057 12.698 12.093 12.435 12.784 12.562 12.939 12.999 12.371 12.942 12.787 12.459 12.646 12.712 12.82 12.643 13.211 12.311 12.908 12.627 12.823 12.604 12.263 12.738 12.78 12.66 12.493 12.072 12.752 12.524 12.241 12.023 12.512 12.871 12.669 12.846 12.662 12.681 12.594 12.053 11.623 12.39 12.538 12.373 12.423 13.043 12.827 12.45 12.497 12.548 12.794 11.956 12.268 12.543 12.908 12.923 12.415 12.761 12.6 12.635 12.981 12.709 12.802 12.552 12.65 13.113 12.599 12.657 12.844 12.692 12.638 12.708 12.6 12.46 12.945 13.03 12.852 12.579 12.844 12.407 12.698 12.693 12.583 12.763 12.896 12.896 12.804 12.547 12.887 12.58 12.462 12.817 12.784 12.62 13.067 12.637 12.502 12.438 12.931 12.713 12.648 12.927 12.79 12.867 12.623 12.937 12.81 12.822 12.734 12.901 12.739 13.095 12.413 12.58 12.837 12.597 12.632 12.891 12.975 12.723 12.818 12.759 13.045 12.676 13.161 13.148 12.697 12.818 12.453 12.653 12.744 12.317 12.707 12.589 11.911 12.154 12.715 13.098 12.626 12.93 11.77 11.617 12.948 12.516 12.37 12.17 12.838 12.39 12.698 12.102 12.638 12.911 12.639 13.104 12.766 12.498 12.458 12.667 12.232 12.563 12.593 12.698 12.653 12.485 12.667 12.905 12.808 12.917 12.839 12.69 12.779 12.842 12.982 12.911 12.953 12.465 12.628 12.688 12.608 12.63 12.69 12.902 12.662 12.852 12.927 12.434 12.553 12.665 12.297 12.472 12.753 12.757 12.768 12.847 12.499 12.686 12.637 12.574 12.877 13.365 13.05 13.037 12.793 12.684 12.561 12.848 12.598 12.547 12.744 12.557 12.791 13.202 12.928 12.798 12.199 12.504 12.575 12.319 12.858 12.85 12.806 12.63 12.897 12.795 12.853 12.389 12.653 12.817 12.666 12.427 12.234 12.716 12.481 12.686 12.409 12.488 12.81 12.667 12.678 12.902 12.773 12.901 12.972 12.321 13.255 13.098 12.441 12.523 13.135 12.455 12.81 12.431 12.656 12.797 12.955 12.595 12.806 12.771 12.941 12.714 12.743 12.407 12.805 12.239 12.459 12.461 12.352 12.509 12.691 12.512 12.711 12.402 12.826 12.816 12.867 12.83 12.52 13.039 12.748 12.413 12.749 12.796 13.169 12.747 12.143 12.931 12.713 12.963 12.753 12.83 12.783 13.011 12.943 13.138 12.749 12.83 12.859 12.905 12.863 12.537 12.921 13.026 12.778 12.402 12.566 12.248 12.844 12.55 12.828 12.716 13.2 12.685 13.041 13.208 12.697 12.746 12.641 12.533 12.462 12.489 12.608 12.659 12.633 12.542 12.472 12.398 12.582 12.358 12.658 12.626 12.976 12.367 13.081 13.011 12.61 12.263 12.638 12.315 12.412 12.579 12.499 12.538 12.52 12.178 12.985 12.372 12.817 12.538 12.607 12.449 12.446 12.309 12.629 12.716 12.584 12.309 12.463 12.564 12.334 12.707 12.659 12.86 12.564 12.869 12.614 12.417 13.071 12.874 12.611 12.928 12.725 12.434 12.806 12.45 12.755 12.712 12.271 12.517 12.495 12.77 12.733 12.423 12.635 12.245 12.644 12.501 12.63 12.862 12.56 12.804 12.813 12.332 12.143 12.447 12.733 12.837 13.053 12.471 12.634 12.834 12.514 12.914 12.854 12.99 12.624 12.655 12.324 12.763 12.118 12.856 13.087 13.389 12.691 12.877 12.49 12.575 12.6 12.901 12.526 12.509 12.861 12.462 12.802 12.515 12.717 12.993 12.571 12.896 12.854 13.223 12.72 12.76 12.73 12.934 12.956 12.637 12.735 12.753 12.943 12.741 12.914 12.877 12.494 12.932 12.774 11.802 12.423 12.849 12.749 12.813 12.786 12.649 12.717 12.781 12.87 12.879 12.474 12.902 12.755 12.684 12.349 12.699 12.591 12.625 12.442 12.482 12.745 12.856 12.72 13.046 13.389 12.792 12.816 12.512 12.705 12.734 12.66 12.848 12.816 12.854 12.309 12.713 12.798 12.637 13.061 12.318 12.726 12.738 12.575 12.564 12.899 12.916 12.697 12.437 12.673 13.0 12.545 12.589 12.704 12.721 12.735 12.67 13.096 12.701 13.036 12.999 13.099 12.901 12.453 12.975 12.871 12.919 13.112 13.109 12.879 12.637 12.714 12.365 12.797 12.114 12.556 12.839 140.0118208_MZ O-Phosphoethanolamine Un 1.0 None None None None Phosphoethanolamine (PE) is a phosphomonoester metabolite of the phospholipid metabolism. PE is a precursor of phospholipid synthesis and a product of phospholipid breakdown. Phosphomonoesters are present at much higher levels in brain than in other organs. In developing brain, phosphomonoesters are normally elevated during the period of neuritic proliferation. This also coincides with the occurrence of normal programmed cell death and synaptic pruning in developing brain. These findings are consistent with the role of phosphomonoesters in membrane biosynthesis. PE shows a strong structural similarity to the inhibitory neurotransmitter, GABA, and the GABAB receptor partial agonist, 3-amino-propylphosphonic acid. PE is a phosphomonoester which is decreased in post-mortem Alzheimer's disease (AD) brain. (PMID: 7791524, 8588821, 11566853). C2H8NO4P None None None 14.751 13.455 13.35 14.266 13.744 15.585 14.55 13.582 14.239 13.929 13.77 13.789 14.467 13.824 13.639 13.63 14.016 13.649 13.471 13.66 14.912 14.712 14.605 14.715 13.935 14.149 14.041 15.031 13.95 13.721 13.565 13.598 13.909 13.702 13.841 13.803 13.803 16.16 14.146 13.836 14.159 13.721 13.963 13.964 13.736 14.146 13.284 13.875 14.145 13.726 13.607 13.769 13.441 13.907 14.193 13.827 14.069 13.795 13.884 13.835 13.995 14.015 15.16 13.465 13.708 13.813 13.623 14.379 13.754 13.847 13.792 13.69 13.906 13.545 14.943 13.481 13.776 13.469 14.171 13.921 14.847 13.953 13.743 13.871 13.593 13.985 14.419 13.934 13.816 13.805 14.464 13.707 13.899 13.536 13.522 13.984 13.78 13.606 13.946 14.242 14.132 14.944 14.288 13.752 14.312 13.562 13.59 14.001 13.581 13.988 13.64 13.574 13.956 13.759 14.401 14.127 13.558 15.482 14.254 14.058 14.081 14.423 13.896 14.019 13.935 13.28 13.058 14.555 13.66 13.772 14.185 13.926 13.768 14.255 14.32 13.873 13.857 13.086 13.517 13.623 13.956 14.196 13.879 14.453 13.705 13.816 13.666 13.699 13.608 13.859 13.705 14.29 14.007 13.837 13.963 13.94 13.635 13.871 13.792 13.995 13.987 14.318 14.043 13.657 14.222 14.637 13.942 13.646 13.62 13.67 14.351 13.929 14.08 13.944 13.784 13.662 13.799 14.124 13.825 14.261 13.821 13.819 13.718 13.568 13.948 13.93 13.726 14.28 14.254 14.385 13.692 13.964 13.88 13.505 13.724 13.855 14.107 14.618 13.811 13.941 14.898 14.22 14.085 14.423 14.537 14.123 14.098 13.88 14.301 13.617 14.214 14.166 14.328 14.144 13.829 13.891 13.933 14.743 14.052 13.879 13.447 13.494 14.25 14.097 13.921 13.913 14.174 14.173 14.435 14.129 13.331 13.7 13.935 14.051 13.523 14.548 13.638 14.075 14.065 14.161 13.373 13.516 13.703 13.956 13.327 13.492 14.814 14.131 13.918 13.98 13.705 14.371 14.353 13.844 13.762 15.104 13.727 14.05 13.912 14.05 14.086 13.651 14.444 14.173 13.855 13.998 14.454 13.847 14.066 14.154 13.7 13.489 13.753 13.509 13.558 13.613 14.251 13.691 13.883 14.08 14.136 13.38 14.712 13.765 14.04 14.054 13.919 13.795 13.877 13.526 13.396 13.724 13.73 13.397 13.508 13.377 14.543 14.489 13.963 14.292 13.871 13.636 13.62 13.052 13.534 13.585 13.711 13.551 13.53 13.662 13.461 13.41 13.906 14.244 14.05 13.86 13.906 14.238 13.788 13.59 13.554 13.742 14.237 13.915 13.808 13.722 13.671 13.97 14.008 13.275 14.017 13.986 13.249 13.47 13.812 13.429 14.468 14.342 13.811 13.545 13.588 13.826 13.818 13.916 13.85 13.912 14.301 14.491 14.47 13.554 13.452 13.677 13.356 15.076 14.05 13.631 14.421 14.181 13.822 14.379 13.871 13.93 13.654 13.675 14.107 14.165 13.936 15.257 14.364 13.909 14.1 13.823 14.164 14.144 13.939 13.969 13.893 14.164 13.731 14.155 13.65 14.336 13.864 14.304 14.205 13.702 13.976 14.069 13.968 13.621 14.067 13.836 15.041 14.484 14.222 14.094 14.999 14.114 14.401 14.381 14.169 14.049 13.786 14.177 14.169 14.046 14.205 14.251 14.148 13.915 13.086 14.169 13.77 13.973 13.957 14.164 14.268 14.136 13.886 13.871 14.068 14.839 13.671 14.149 13.926 13.555 13.666 13.494 13.686 13.811 14.151 14.567 14.12 14.045 14.345 13.715 13.341 13.39 13.928 13.853 13.915 13.728 13.492 13.511 13.651 13.685 13.721 14.436 13.669 13.9 13.723 13.619 14.037 14.183 14.06 13.904 13.711 13.848 13.937 13.588 14.07 13.954 13.836 14.28 14.918 14.507 13.986 13.559 14.261 13.749 14.565 14.736 14.343 13.87 14.522 14.613 13.649 13.841 13.994 13.78 14.814 14.038 14.051 14.046 14.075 14.008 13.789 13.686 13.926 14.224 13.799 13.8 13.623 13.517 13.361 16.531 14.085 14.356 14.128 14.187 13.758 13.928 13.627 14.151 14.665 13.752 13.91 13.426 13.753 13.527 13.813 13.968 15.066 13.663 13.765 13.662 13.908 13.414 13.601 13.674 14.236 13.908 13.599 14.237 13.906 13.834 13.904 13.613 13.569 13.821 13.9 15.206 13.618 14.339 13.756 13.986 13.904 14.339 14.685 14.095 13.766 13.744 13.79 14.082 13.697 14.29 13.587 13.564 13.504 13.622 13.416 13.497 13.85 13.68 14.872 13.977 14.038 14.246 13.967 13.779 14.033 15.066 13.418 14.733 15.063 14.209 13.216 13.611 13.483 13.254 13.51 13.112 13.186 13.393 13.54 13.755 13.803 13.981 13.603 14.051 13.191 13.718 13.537 13.728 14.064 13.678 13.714 13.397 13.568 13.687 14.002 13.748 14.093 13.747 13.708 14.058 14.344 14.049 14.245 14.013 13.595 13.368 13.465 13.53 13.84 14.086 14.544 14.134 143.1076499_MZ Caprylic acid Un 1.0 None None None None Caprylic acid is the common name for the eight-carbon straight chain fatty acid known by the systematic name octanoic acid. It is found naturally in coconuts and breast milk. It is an oily liquid with a slightly unpleasant rancid taste that is minimally soluble in water. Caprylic acid is used commercially in the production of esters used in perfumery and also in the manufacture of dyes. (wikipedia). C8H16O2, Valproic acid None None None 12.991 12.727 12.943 13.174 12.925 13.031 12.644 12.422 12.94 13.355 13.133 12.844 12.967 12.737 13.336 12.774 13.023 12.832 13.232 13.187 12.92 12.507 12.656 12.792 13.225 13.463 14.26 13.232 13.201 13.714 13.197 13.447 12.979 12.98 13.671 12.698 12.724 13.192 12.792 13.185 12.779 12.176 12.855 13.097 12.928 12.872 13.342 12.891 12.844 12.865 13.139 13.828 12.966 13.207 12.61 13.03 12.683 12.454 13.125 13.043 12.987 13.227 13.351 12.922 13.187 12.513 12.777 12.967 12.718 12.9 13.385 13.131 12.834 12.634 12.482 12.704 12.438 12.87 13.124 13.129 12.306 13.353 12.692 12.266 12.568 12.733 13.526 13.013 12.68 12.543 12.884 12.995 13.078 12.475 12.74 12.916 13.003 12.706 12.897 12.667 13.154 12.642 12.922 12.81 12.82 13.271 13.252 12.564 12.726 12.734 12.874 12.801 12.663 13.011 12.558 12.464 12.817 12.22 12.732 13.108 12.468 12.553 12.653 12.698 12.945 12.586 12.587 13.348 13.514 12.558 12.878 13.57 12.856 12.885 12.692 13.116 13.022 12.923 13.618 12.912 13.671 13.018 13.352 12.956 13.038 13.296 12.928 13.067 12.538 12.642 12.747 13.125 12.87 13.08 13.025 13.138 13.058 12.959 12.587 13.144 12.847 13.062 12.841 13.026 13.412 12.772 12.974 12.921 12.766 12.954 13.314 13.279 13.194 12.35 13.181 12.801 12.777 13.327 12.772 12.497 13.23 12.719 12.85 12.996 12.87 12.802 13.452 12.917 12.53 13.436 12.738 13.113 13.227 13.303 12.659 12.836 13.3 13.036 12.867 13.148 12.715 12.569 12.565 12.881 12.624 12.711 12.689 13.309 12.661 12.811 12.811 13.202 12.959 12.797 13.452 12.492 12.713 12.956 12.544 12.813 12.129 12.336 12.615 13.321 12.519 12.784 12.152 12.187 13.128 12.583 13.54 13.378 13.266 13.228 12.98 12.887 12.986 13.385 13.171 13.274 12.952 12.664 13.097 13.0 12.907 12.857 12.826 12.91 12.907 12.851 12.826 13.103 13.318 13.216 13.123 13.114 12.923 12.93 12.942 13.586 13.208 12.84 13.198 12.455 12.791 12.768 12.651 12.858 12.834 12.691 13.003 12.434 12.057 13.199 12.803 12.768 12.494 12.716 12.765 12.9 13.02 13.257 13.012 12.956 13.127 13.145 13.198 13.27 13.041 13.253 12.702 13.118 13.206 12.773 12.95 12.394 13.13 12.798 12.871 13.032 12.355 12.679 12.692 12.8 12.977 13.056 13.143 12.857 13.428 12.955 13.231 13.155 12.673 12.843 12.763 12.817 12.842 12.643 12.428 13.047 12.408 12.437 12.673 13.242 13.564 12.983 12.781 13.066 12.847 13.02 13.567 12.857 13.012 13.297 13.848 13.091 12.923 12.709 12.785 12.862 12.913 13.087 12.672 12.868 13.163 12.518 12.568 13.077 12.813 12.819 12.981 13.237 13.349 12.621 13.038 12.902 13.077 12.718 13.637 12.826 13.045 12.775 12.868 13.584 12.98 12.725 13.003 12.998 13.118 12.736 12.683 13.425 13.191 13.06 12.555 12.842 12.962 12.96 13.284 13.151 12.715 12.753 12.907 13.194 13.224 13.104 12.74 12.665 13.186 12.873 12.481 12.925 13.039 12.765 12.995 12.844 12.76 12.502 12.985 12.857 12.826 12.696 13.03 12.515 12.511 13.118 12.902 13.309 12.557 13.218 12.857 13.136 12.828 12.678 13.023 12.888 12.687 13.169 12.875 12.854 12.606 13.282 13.093 12.514 12.766 12.615 12.925 12.741 12.7 12.866 13.115 13.119 12.531 12.509 12.581 12.58 13.086 13.402 12.976 13.173 13.87 13.0 13.197 12.856 12.597 13.265 12.882 13.521 12.491 13.111 12.941 12.87 12.913 13.286 12.95 12.931 12.569 12.981 13.208 12.762 12.894 12.651 13.092 13.139 12.479 13.265 13.189 12.17 12.638 12.705 12.753 13.017 12.62 13.092 12.981 12.81 12.89 12.567 12.573 12.406 12.535 12.679 12.955 12.799 13.096 12.686 12.938 13.35 13.185 13.272 12.818 13.027 12.629 12.621 13.477 13.008 12.798 13.443 13.122 12.693 12.905 12.802 13.338 12.65 12.983 12.728 13.009 13.491 12.792 12.604 13.294 13.528 12.661 12.647 12.754 13.435 12.708 12.622 13.326 13.311 13.027 12.839 12.942 12.502 13.185 12.805 12.793 12.916 12.999 12.858 13.039 13.321 13.243 13.233 13.113 13.205 13.055 12.656 12.663 12.698 12.978 12.737 12.74 13.196 12.943 13.078 12.71 12.999 13.261 12.563 12.695 12.678 13.159 12.915 13.151 12.815 13.192 12.988 12.587 13.105 12.703 12.363 12.785 13.075 12.627 12.972 12.377 12.743 12.86 12.841 13.687 12.652 13.061 12.819 12.985 13.05 13.14 13.095 12.818 12.853 12.803 13.404 12.777 13.371 12.783 12.83 12.639 12.755 13.745 13.29 13.139 13.428 13.076 13.182 13.098 13.163 13.346 13.14 13.083 13.144 12.891 12.752 12.788 12.56 12.664 12.739 12.856 12.826 144.0666377_MZ Allysine Un 1.0 None None None None Allysine is a derivative of Lysine, used in the production of elastin and collagen. It is produced by the actions of the enzyme lysyl oxidase in the extracellular matrix and is essential in the crosslink formation that stabilizes collagen and elastin. C6H11NO3, 4-Acetamidobutanoic acid, 2-Keto-6-aminocaproate, (S)-5-Amino-3-oxohexanoate None None None 13.524 13.288 13.912 14.133 13.768 13.455 13.291 12.928 13.187 13.573 13.388 13.51 13.561 13.368 13.704 13.28 13.449 13.41 13.931 13.935 12.909 12.804 13.001 13.212 13.296 12.969 12.761 14.4 13.455 13.221 14.665 14.903 13.959 13.423 12.856 13.217 13.226 12.852 13.151 12.996 12.749 12.673 13.247 13.558 14.235 13.458 13.799 12.843 14.303 13.647 13.597 14.094 14.188 14.172 12.916 13.201 12.967 12.987 13.719 13.559 13.213 13.493 14.389 13.785 13.601 13.576 13.627 13.306 13.159 13.291 13.415 13.891 13.908 14.258 14.533 12.991 13.081 14.388 12.942 13.863 12.879 13.257 12.969 13.177 12.896 13.002 12.821 13.827 13.19 13.318 14.059 13.859 13.86 13.721 14.089 13.878 14.064 15.048 13.4 13.487 13.162 13.227 13.645 13.24 13.19 13.17 13.243 13.529 13.202 13.372 14.323 14.515 13.311 13.753 13.81 13.088 13.888 13.981 13.305 13.275 12.8 13.083 12.919 13.661 13.522 13.437 13.848 13.827 14.573 13.628 13.1 13.91 13.455 13.076 13.028 12.904 13.348 12.909 14.135 14.018 13.162 13.368 13.805 13.803 14.433 13.688 13.751 14.602 13.803 14.405 13.503 13.512 13.864 13.857 13.312 13.306 13.086 13.166 13.151 13.592 13.113 13.207 13.431 13.535 14.064 13.065 13.828 13.136 13.339 12.601 12.865 13.33 13.323 12.647 13.891 14.253 14.064 12.98 12.829 12.907 13.518 13.598 12.896 13.163 13.518 13.591 14.514 13.155 13.208 12.98 13.457 13.241 14.306 14.24 13.565 13.597 14.155 13.981 13.603 13.648 12.912 13.007 12.928 13.302 13.117 13.006 13.678 13.141 13.148 13.641 13.253 12.899 13.195 13.268 14.087 12.997 13.057 13.034 13.447 13.228 12.597 12.667 13.202 13.836 14.044 13.961 12.585 12.647 13.43 13.513 14.639 13.711 13.883 13.106 13.087 13.004 13.532 13.521 13.197 13.078 13.369 13.08 13.203 13.34 13.973 13.687 12.863 12.834 12.938 13.258 13.082 13.488 13.504 13.323 12.867 12.959 13.162 12.832 13.051 13.008 13.532 13.363 12.85 13.301 13.133 12.862 13.317 13.207 14.199 14.319 13.431 13.61 13.436 15.324 14.3 12.876 13.342 13.362 13.722 13.607 13.339 13.08 13.496 13.623 13.566 13.421 13.35 14.037 13.424 13.907 13.431 14.171 13.428 13.715 14.091 13.095 13.202 13.447 13.49 13.831 13.952 13.467 13.325 13.595 13.322 13.23 13.898 13.983 14.98 13.892 13.762 13.699 13.646 13.342 13.192 13.248 13.278 13.286 12.901 13.567 13.769 13.267 13.193 13.788 14.09 13.038 13.098 13.352 13.156 12.946 13.108 12.886 12.856 13.644 13.942 13.917 13.577 13.425 13.035 13.672 13.529 13.326 12.87 13.765 13.835 12.857 12.762 13.645 13.444 14.579 13.546 13.546 13.565 12.767 13.099 13.031 13.279 13.055 13.004 13.454 13.882 12.865 13.208 14.0 13.071 13.299 13.718 12.876 13.16 12.777 13.182 12.868 13.452 13.225 12.713 13.164 13.94 13.425 14.332 14.447 13.528 12.813 13.192 13.142 13.174 14.319 13.758 13.905 13.855 13.733 13.717 13.51 13.143 13.042 12.712 12.748 12.878 12.519 13.27 13.027 13.133 13.103 13.041 13.324 13.137 13.581 13.614 13.15 13.357 15.206 14.018 13.138 13.122 13.859 13.784 13.14 13.166 12.785 13.385 13.463 12.901 13.368 13.438 12.978 13.279 12.983 13.751 13.082 13.525 13.904 13.364 13.656 13.033 12.801 13.189 13.176 13.891 14.245 13.058 13.346 14.352 13.839 15.206 13.553 13.773 13.456 13.131 13.513 12.933 14.589 14.755 13.133 13.086 12.927 13.713 13.51 13.931 14.071 14.281 12.901 13.54 13.312 13.424 13.994 14.066 14.855 13.541 14.065 14.197 13.279 13.138 13.087 12.842 13.016 13.421 13.933 14.134 13.92 14.157 14.229 13.457 13.402 13.245 13.555 13.903 13.246 13.536 14.436 14.089 13.228 12.746 13.216 12.637 13.585 14.442 13.433 12.877 13.388 13.016 13.067 14.224 13.937 14.728 13.95 13.97 13.082 13.187 14.354 12.762 12.326 14.431 14.785 13.527 13.415 13.272 14.015 12.949 13.274 14.071 13.256 13.833 13.839 13.816 13.156 13.444 12.876 12.986 13.904 13.695 12.72 13.433 14.164 14.557 13.388 13.759 14.077 14.275 12.897 13.07 13.186 13.346 12.852 13.14 14.568 13.843 14.3 14.0 14.086 14.027 14.149 14.479 13.582 13.132 14.0 13.094 13.38 13.581 12.965 12.976 12.858 13.993 12.915 13.766 12.954 13.284 13.699 12.949 13.299 14.231 13.43 13.348 14.923 15.233 13.711 13.14 13.7 14.918 13.581 13.246 13.248 14.397 13.683 13.419 13.787 14.165 13.34 12.993 14.372 13.534 13.861 13.852 13.701 13.613 13.566 13.726 13.616 13.33 13.488 13.972 13.001 13.497 13.729 13.528 13.816 13.687 13.165 13.229 13.556 145.0141831_MZ Oxoglutaric acid Un 1.0 None None None None Alpha-ketoglutaric acid is an important biological compound and is a key intermediate in the Krebs cycle. Alpha-ketoglutaric acid occurs naturally within cells. One of its functions is to combine with ammonia to form glutamic acid and then glutamine. Another function is to combine with nitrogen released in the cell, therefore preventing nitrogen overload. (wikipedia). C5H6O5 None None None 12.649 13.208 12.796 13.7 13.962 15.194 14.237 12.848 12.785 11.339 13.176 12.973 13.514 13.302 12.459 13.289 13.469 13.062 13.49 13.365 13.855 15.064 15.332 14.265 13.172 12.552 13.429 12.962 13.511 12.788 12.729 13.09 13.744 13.699 13.324 13.398 14.074 13.339 14.036 13.924 13.204 13.49 14.114 12.488 13.457 14.047 13.078 14.547 13.249 13.037 12.953 11.99 12.915 13.45 13.789 13.542 14.018 14.609 14.912 13.586 13.066 13.167 13.854 13.626 13.363 11.78 13.519 14.324 13.186 13.612 14.114 13.352 13.733 13.658 13.4 13.371 13.736 13.493 13.557 13.172 13.797 13.548 14.211 13.968 13.946 13.613 13.874 13.379 13.712 13.797 13.194 13.975 12.674 13.798 12.818 13.537 11.538 13.785 14.048 13.661 12.837 13.537 14.478 13.711 14.265 13.039 13.149 13.768 13.902 14.547 13.148 13.234 14.12 14.45 13.311 13.277 11.799 14.231 14.726 14.226 11.91 13.758 14.087 13.938 14.177 10.498 10.864 12.552 13.077 14.133 13.785 13.234 13.629 14.785 14.948 13.864 13.669 10.699 11.434 13.66 13.458 12.574 13.314 13.537 12.177 13.507 13.06 13.442 14.716 13.375 12.999 13.123 13.352 13.097 12.464 13.926 13.989 13.517 13.546 12.933 12.619 13.256 12.923 12.914 11.298 12.547 13.167 13.001 13.43 13.391 13.503 13.682 13.956 14.024 12.913 12.756 13.946 13.44 13.537 14.147 13.968 12.07 13.785 14.42 12.056 11.486 13.777 13.343 13.326 13.814 13.738 13.779 12.93 13.122 12.884 13.074 12.322 13.658 12.551 11.863 14.601 13.587 13.942 13.983 13.533 13.248 13.143 14.128 14.791 13.097 14.081 13.244 14.162 12.317 12.369 13.037 13.704 13.316 13.407 13.228 10.639 11.145 12.374 13.307 13.524 13.069 12.476 12.696 13.617 14.034 13.828 13.501 13.707 12.707 13.584 13.615 13.496 13.158 13.564 13.034 12.692 13.58 13.823 13.248 13.016 12.706 14.019 13.951 13.528 14.556 14.135 13.231 11.333 13.528 12.508 14.452 12.511 11.892 13.771 12.997 13.223 13.458 12.415 13.98 13.607 13.107 14.397 14.325 13.047 13.679 13.587 13.515 13.943 13.165 13.575 13.821 13.269 12.98 13.17 13.54 13.317 12.072 12.644 11.999 11.932 13.669 14.022 12.58 12.785 13.283 13.247 13.343 12.077 12.979 13.966 13.861 13.842 13.519 12.642 12.675 13.346 13.045 13.358 13.242 13.297 13.23 13.139 13.085 13.529 13.72 12.08 12.92 12.257 14.278 13.998 13.741 13.989 14.281 13.836 13.976 13.248 14.253 13.04 13.354 12.908 13.449 12.594 13.409 14.378 12.298 13.306 13.329 12.017 12.556 12.441 12.699 14.407 14.648 13.35 13.676 13.891 13.545 13.288 14.524 13.55 13.518 14.103 13.499 13.659 12.896 12.239 11.298 13.168 14.405 13.349 14.125 13.884 14.785 11.435 13.111 13.939 13.517 13.388 13.35 14.201 14.236 13.669 13.883 12.96 13.594 13.835 13.398 13.413 12.216 12.904 13.373 13.182 13.375 13.266 13.24 13.454 13.235 13.506 12.152 13.283 11.717 13.751 14.12 13.956 13.646 13.752 13.197 13.887 13.937 13.478 14.123 13.655 13.724 14.015 14.399 14.065 13.441 12.951 13.052 13.63 12.976 13.625 13.724 14.528 13.964 12.366 13.914 13.147 13.311 14.017 13.86 14.169 14.505 13.236 13.314 14.018 13.881 12.706 13.776 13.276 13.514 13.432 13.777 13.356 13.491 13.999 13.393 13.997 14.459 14.366 14.06 11.919 12.792 13.348 11.7 12.642 13.136 13.428 12.912 13.671 13.7 13.749 13.897 14.475 13.034 13.99 13.449 14.172 14.131 13.76 13.158 13.305 13.212 12.515 13.854 13.952 13.782 13.455 13.913 12.64 12.819 14.079 13.287 14.222 13.655 13.128 14.988 14.165 15.845 13.459 13.602 13.412 13.537 13.551 13.95 14.036 13.208 13.243 12.786 13.978 13.887 13.419 12.043 13.542 14.084 13.44 12.448 13.512 14.4 12.98 11.615 14.136 15.404 13.636 14.512 14.487 13.358 13.652 14.141 13.843 12.96 14.015 11.95 13.32 13.21 13.199 12.996 14.355 13.881 13.964 13.02 13.438 13.269 12.283 12.033 13.786 12.474 13.899 14.111 13.217 13.357 13.68 13.596 13.202 13.727 13.948 12.939 13.19 12.233 12.75 12.905 13.297 13.59 13.828 13.65 13.148 13.574 13.769 14.238 12.571 13.521 13.754 13.535 13.315 13.257 13.065 13.413 12.997 13.193 14.982 13.609 13.636 12.934 13.15 13.618 13.648 14.332 13.9 14.304 14.468 13.643 11.121 13.333 13.584 13.14 13.506 13.653 12.928 12.772 13.255 12.401 12.851 13.601 13.527 13.235 12.776 12.422 12.615 13.56 13.765 12.709 12.875 13.384 12.209 13.306 12.986 12.268 13.663 13.229 13.714 13.843 13.371 13.519 14.045 11.777 13.768 13.71 13.536 11.944 13.678 11.106 13.574 13.798 145.0619989_MZ L-Glutamine Un 1.0 None None None None Glutamine (Gln) is one of the 20 amino acids encoded by the standard genetic code. In humans it is considered a non-essential amino acid. Structurally, glutamine is similar to the amino acid glutamic acid. However, instead of having a terminal carboxylic acid, it has an amide. Enzymatically, glutamine is formed by replacing a side-chain hydroxyl of glutamic acid with an amine functional group. Glutamine is found in foods high in proteins, such as fish, red meat, beans, and dairy products. Glutamine is often used as a supplement in weightlifting, bodybuilding, endurance and other sports, as well as by those who suffer from muscular cramps or pain -- particularly elderly people. The main use of glutamine within the diet of either group is as a means of replenishing the body's stores of amino acids that have been used during exercise or everyday activities. Studies which have looked into problems with excessive consumption of glutamine thus far have proved inconclusive. However, normal supplementation is healthy mainly because glutamine is supposed to be supplemented after prolonged periods of exercise (for example, a workout or exercise in which amino acids are required for use) and replenishes amino acid stores. This is one of the main reasons glutamine is recommended during fasting or for people who suffer from physical trauma, immune deficiencies, or cancer. There is a significant body of evidence that links glutamine-enriched diets with positive intestinal effects. These include maintenance of gut barrier function, aiding intestinal cell proliferation and differentiation, as well as generally reducing septic morbidity and the symptoms of Irritable Bowel Syndrome (IBS). The reason for such "cleansing" properties is thought to stem from the fact that the intestinal extraction rate of glutamine is higher than that for other amino acids, and is therefore thought to be the most viable option when attempting to alleviate conditions relating to the gastrointestinal tract. These conditions were discovered after comparing plasma concentration within the gut between glutamine-enriched and non glutamine-enriched diets. However, even though glutamine is thought to have "cleansing" properties and effects, it is unknown to what extent glutamine has clinical benefits, due to the varied concentrations of glutamine in varieties of food. It is also known that glutamine has positive effects in reducing healing time after operations. Hospital waiting times after abdominal surgery are reduced by providing parenteral nutrition regimens containing amounts of glutamine to patients. Clinical trials have revealed that patients on supplementation regimes containing glutamine have improved nitrogen balances, generation of cysteinyl-leukotrienes from polymorphonuclear neutrophil granulocytes and improved lymphocyte recovery and intestinal permeability (in postoperative patients) - in comparison to those who had no glutamine within their dietary regime; all without any side-effects. (http://en.wikipedia.org/wiki/glutamine). Glutamine is now identified as an important fuel source for a number of cancers. In particular, the conversion of glutamine to lactate via a process called glutaminolysis is a mechanism that complements aerobic glycolysis (the conversion of glucose to lactate). Glutaminolysis incorporates parts of the citrate cycle and the malate-aspartate shuttle. The reaction steps of glutaminolysis take place in both the cytosol and mitochondria. Low serum levels of glutamine and high serum levels of lactate can be a potential indicator of cancer. C5H10N2O3, Ureidoisobutyric acid, Alanylglycine None None None 17.785 17.865 17.644 18.381 18.346 17.427 18.404 17.727 18.386 18.529 18.028 17.869 18.403 18.255 18.562 18.382 17.966 18.206 17.79 17.69 17.647 17.983 17.624 18.599 18.202 18.062 17.946 17.506 18.427 17.733 18.187 18.259 18.319 18.124 18.104 17.425 18.052 18.017 17.613 17.957 17.787 17.769 18.535 17.99 17.526 18.258 17.798 18.192 18.205 17.695 18.143 18.319 17.183 18.256 17.995 18.056 17.645 18.69 18.034 17.808 18.018 17.662 18.075 18.216 17.982 18.023 17.329 18.735 18.739 18.111 17.698 17.893 17.93 17.947 17.641 18.444 17.827 18.911 17.817 18.127 18.312 18.304 18.394 18.139 17.82 17.935 18.165 18.147 17.439 17.462 18.566 17.944 17.087 17.902 17.346 18.28 18.135 17.585 18.063 18.123 17.881 17.946 17.784 17.223 18.238 17.712 17.795 17.96 18.018 18.338 18.595 17.554 18.617 17.7 18.242 17.67 18.051 17.43 18.325 17.966 18.086 18.154 17.506 18.509 18.091 17.626 17.468 18.279 18.506 18.842 18.338 18.611 18.313 18.58 18.289 18.348 18.299 17.221 17.117 18.488 18.091 17.732 17.823 18.13 18.049 17.743 18.083 18.446 18.273 18.106 18.058 18.014 17.856 17.931 17.929 18.366 18.427 18.082 18.349 18.182 18.186 18.355 17.908 17.544 18.043 18.603 18.546 18.058 17.806 18.091 18.137 18.535 18.477 17.924 17.932 17.635 18.205 18.465 18.082 18.24 17.933 18.365 18.447 17.628 17.942 17.346 18.361 17.943 17.411 17.91 18.239 17.752 18.145 17.832 17.692 17.65 18.12 17.901 18.047 18.051 18.179 17.944 18.443 18.341 18.227 17.606 18.074 18.411 18.249 18.151 18.449 18.538 17.988 18.283 18.01 18.666 18.024 18.513 17.757 17.596 17.315 17.314 18.598 18.565 17.934 17.846 17.558 17.48 18.456 18.266 17.959 17.869 18.564 18.269 18.151 16.998 18.484 18.269 18.581 18.439 17.897 17.783 18.221 17.535 18.097 17.341 18.03 17.908 17.653 17.813 17.854 17.928 18.559 18.121 17.955 18.685 18.315 18.006 18.289 17.715 18.729 17.827 17.718 17.903 17.67 18.347 18.42 18.695 17.976 18.203 18.564 18.114 16.807 18.225 17.549 18.249 17.517 18.053 17.939 18.24 18.342 17.723 18.08 18.361 18.741 18.136 18.057 18.412 18.256 18.285 18.491 18.638 17.534 17.768 18.598 18.299 18.418 18.709 18.244 18.148 17.679 18.081 17.662 18.189 18.806 18.278 18.523 17.621 18.586 18.426 17.885 18.265 17.923 18.375 17.859 18.17 18.282 18.418 18.166 17.535 17.813 18.171 17.763 18.14 17.864 18.403 18.001 18.201 18.217 18.126 18.728 17.966 18.569 18.246 18.574 17.803 18.054 17.961 18.355 18.083 18.142 18.338 18.023 18.303 18.158 18.496 18.596 18.666 18.667 17.905 17.848 17.848 17.664 17.695 18.229 18.117 18.309 17.89 17.136 17.986 18.036 17.794 17.592 18.56 18.313 18.079 18.195 17.84 18.118 18.409 17.719 18.112 18.712 18.333 18.574 18.517 17.708 18.286 18.108 18.48 17.836 17.991 17.463 18.146 18.084 18.301 18.449 18.208 17.917 18.026 17.351 17.078 18.072 17.405 17.568 17.889 18.403 17.356 18.288 18.583 18.166 17.999 17.608 18.087 17.844 18.18 18.515 18.508 17.855 18.293 17.42 18.098 17.674 17.907 17.677 17.668 18.057 18.24 17.415 18.45 17.442 18.115 18.392 17.772 18.139 17.753 17.927 18.125 18.182 18.131 18.413 18.209 18.172 18.388 18.23 18.153 18.338 17.795 18.421 18.427 17.402 17.398 17.841 18.382 18.17 18.178 17.957 17.872 18.33 18.646 18.585 17.753 18.134 18.29 17.999 17.737 18.098 18.408 18.018 17.926 18.139 18.205 18.02 18.116 18.305 18.126 17.956 17.757 18.053 18.104 17.384 17.679 18.37 18.414 18.273 18.22 18.066 17.806 17.346 18.142 18.156 18.067 18.491 17.364 17.822 18.494 18.012 18.707 18.34 18.382 18.307 17.947 17.945 18.532 17.97 17.325 18.679 18.335 18.071 18.031 18.191 17.555 18.208 18.045 17.912 18.183 18.569 17.959 18.044 18.337 18.599 18.073 17.6 18.114 18.482 18.332 18.238 18.402 18.56 18.564 18.514 17.798 18.619 18.069 18.281 18.119 18.718 18.476 18.356 18.401 18.435 17.614 17.995 18.277 17.907 18.407 18.072 17.585 17.76 17.962 18.145 18.335 18.076 18.616 17.865 18.264 18.18 18.195 18.456 18.342 17.981 18.025 17.961 18.351 18.367 18.216 18.004 18.14 18.765 18.438 18.262 18.333 19.128 18.239 18.166 18.372 16.999 18.579 17.925 18.32 18.346 18.208 18.14 18.451 18.101 18.433 18.567 18.207 18.36 17.897 18.214 18.709 18.219 18.224 18.432 18.18 18.15 18.234 18.407 18.583 18.318 18.186 18.133 18.686 18.214 18.018 18.282 18.9 18.553 18.021 18.178 18.303 18.637 18.211 18.457 17.319 17.633 17.684 145.0981660_MZ L-Lysine Un 1.0 None None None None L-lysine is an essential amino acid. Normal requirements for lysine have been found to be about 8 g per day or 12 mg/kg in adults. Children and infants need more- 44 mg/kg per day for an eleven to-twelve-year old, and 97 mg/kg per day for three-to six-month old. Lysine is highly concentrated in muscle compared to most other amino acids. Lysine is high in foods such as wheat germ, cottage cheese and chicken. Of meat products, wild game and pork have the highest concentration of lysine. Fruits and vegetables contain little lysine, except avocados. Normal lysine metabolism is dependent upon many nutrients including niacin, vitamin B6, riboflavin, vitamin C, glutamic acid and iron. Excess arginine antagonizes lysine. Several inborn errors of lysine metabolism are known. Most are marked by mental retardation with occasional diverse symptoms such as absence of secondary sex characteristics, undescended testes, abnormal facial structure, anemia, obesity, enlarged liver and spleen, and eye muscle imbalance. Lysine also may be a useful adjunct in the treatment of osteoporosis. Although high protein diets result in loss of large amounts of calcium in urine, so does lysine deficiency. Lysine may be an adjunct therapy because it reduces calcium losses in urine. Lysine deficiency also may result in immunodeficiency. Requirements for this amino acid are probably increased by stress. Lysine toxicity has not occurred with oral doses in humans. Lysine dosages are presently too small and may fail to reach the concentrations necessary to prove potential therapeutic applications. Lysine metabolites, amino caproic acid and carnitine have already shown their therapeutic potential. Thirty grams daily of amino caproic acid has been used as an initial daily dose in treating blood clotting disorders, indicating that the proper doses of lysine, its precursor, have yet to be used in medicine. Low lysine levels have been found in patients with Parkinson's, hypothyroidism, kidney disease, asthma and depression. The exact significance of these levels is unclear, yet lysine therapy can normalize the level and has been associated with improvement of some patients with these conditions. Abnormally elevated hydroxylysines have been found in virtually all chronic degenerative diseases and coumadin therapy. The levels of this stress marker may be improved by high doses of vitamin C. Lysine is particularly useful in therapy for marasmus (wasting) and herpes simplex. It stops the growth of herpes simplex in culture, and has helped to reduce the number and occurrence of cold sores in clinical studies. Dosing has not been adequately studied, but beneficial clinical effects occur in doses ranging from 100 mg to 4 g a day. Higher doses may also be useful, and toxicity has not been reported in doses as high as 8 g per day. Diets high in lysine and low in arginine can be useful in the prevention and treatment of herpes. Some researchers think herpes simplex virus is involved in many other diseases related to cranial nerves such as migraines, Bell's palsy and Meniere's disease. Herpes blister fluid will produce fatal encephalitis in the rabbit. (http://www.dcnutrition.com). C6H14N2O2, (3S)-3,6-Diaminohexanoate, (3S,5S)-3,5-Diaminohexanoate None None None 15.957 15.83 16.338 15.843 15.86 16.498 15.776 15.699 15.918 16.066 15.737 15.97 16.832 15.906 16.018 15.778 16.226 16.402 15.853 16.262 16.17 16.202 15.869 16.349 16.357 16.108 16.226 16.181 16.046 15.647 16.279 16.251 15.993 15.525 16.039 16.662 16.58 16.685 15.87 15.621 15.703 15.767 15.947 16.35 16.32 16.26 15.65 15.689 16.297 15.978 16.325 15.962 16.912 16.149 15.755 15.997 15.754 16.326 16.231 15.887 15.852 15.639 16.033 16.117 16.003 16.121 15.676 16.085 15.922 16.012 15.886 16.246 16.125 16.093 16.794 15.929 16.152 16.324 15.788 16.207 16.286 16.282 15.71 16.57 15.763 16.034 15.824 16.003 15.421 15.641 15.866 15.74 15.531 16.529 15.993 16.467 15.848 15.526 15.921 16.186 15.905 15.944 15.871 15.47 16.408 16.002 15.948 15.612 16.047 16.281 16.425 17.542 16.211 15.521 16.195 15.757 16.314 17.472 15.549 16.113 16.01 15.972 15.588 17.488 17.477 16.9 17.046 15.896 16.261 16.441 16.523 15.639 15.657 16.184 15.54 15.729 15.477 16.55 16.865 15.964 15.94 16.221 15.702 16.829 15.905 15.669 15.635 15.971 16.198 16.018 15.728 15.732 15.826 16.133 15.652 16.073 15.719 16.124 15.722 15.883 16.434 16.324 16.15 16.129 16.416 16.186 16.308 16.083 16.136 15.797 16.103 16.636 16.501 16.354 16.409 15.847 16.692 16.047 16.009 15.808 16.121 16.325 15.974 15.771 15.823 16.787 16.674 15.829 16.057 15.839 17.388 16.796 16.085 15.864 15.744 15.7 16.051 16.146 16.196 15.624 15.766 15.649 15.763 15.902 16.137 15.563 16.149 15.413 16.152 16.277 16.228 16.08 16.07 16.181 15.85 16.365 15.868 16.087 16.096 16.244 17.138 16.957 16.142 15.792 15.761 16.054 16.831 16.891 16.192 15.967 15.994 15.631 15.864 15.947 16.03 16.016 15.937 15.68 16.273 15.751 15.74 15.522 16.022 15.9 16.064 15.85 16.26 15.654 15.483 15.659 16.093 16.25 16.501 16.223 15.834 16.158 15.924 16.195 15.975 15.223 16.418 15.669 16.052 16.879 16.371 15.947 15.744 16.392 15.975 16.027 16.08 15.955 16.182 16.512 15.988 16.206 16.776 16.322 17.05 16.021 16.334 15.956 16.381 16.219 16.115 16.569 15.689 16.37 15.694 16.408 16.187 16.514 15.913 15.846 16.184 15.933 16.163 16.694 16.004 16.389 16.033 16.119 16.094 15.72 16.276 16.014 15.931 15.859 15.7 16.369 15.887 16.231 15.925 16.393 16.028 16.172 16.201 16.188 15.399 15.879 16.391 15.959 15.404 15.994 15.952 16.224 16.61 15.87 15.918 15.324 16.447 16.161 15.783 15.767 16.055 15.917 16.012 16.382 15.905 16.04 15.963 16.202 15.986 16.426 15.927 15.47 16.159 16.116 15.534 16.447 17.094 15.887 16.168 16.321 16.144 16.542 16.218 15.928 15.901 16.365 16.684 16.111 16.25 15.951 16.22 16.384 16.252 16.23 16.001 15.96 16.389 15.885 16.07 15.926 15.547 16.061 15.609 16.109 16.276 16.482 16.394 15.923 16.04 16.365 16.565 15.557 16.414 16.014 16.211 15.726 15.498 16.011 15.939 15.807 15.724 15.684 16.15 15.313 16.495 16.37 16.425 16.023 15.754 15.496 15.632 15.471 16.076 16.143 16.116 16.377 16.536 16.315 15.768 16.194 15.943 15.801 15.96 15.685 16.455 16.53 15.981 16.354 16.265 15.776 16.205 15.284 16.385 15.822 16.199 15.744 16.193 16.322 15.745 16.081 16.327 16.357 15.936 15.541 15.753 15.743 15.907 15.802 16.112 15.995 16.385 16.13 16.289 16.099 15.728 16.371 15.907 15.691 16.231 16.237 15.968 16.346 16.042 15.956 16.23 15.595 16.164 16.221 15.866 15.757 16.17 16.246 16.665 16.672 16.248 16.989 16.254 15.979 16.289 16.166 16.091 16.327 16.184 16.12 16.174 16.494 16.131 15.739 16.117 16.137 16.238 16.1 16.294 16.005 15.679 15.767 16.12 16.053 16.069 16.192 15.463 16.304 15.616 16.037 16.35 16.095 15.802 15.592 16.359 16.407 16.998 15.833 16.274 15.735 16.123 15.666 15.983 16.22 16.152 15.431 15.532 15.559 15.82 16.316 15.657 15.773 16.094 15.783 16.095 16.651 16.527 16.222 16.51 16.031 15.928 16.428 16.797 16.815 15.896 16.344 16.264 16.179 16.102 15.803 16.112 15.875 16.038 15.621 16.092 15.998 15.744 16.59 16.191 16.359 16.213 16.554 15.742 15.557 15.562 16.478 15.625 16.455 16.697 16.212 15.802 15.679 16.159 15.896 16.792 15.846 16.236 16.185 16.04 16.247 15.69 15.828 16.097 15.794 16.008 15.535 15.442 16.251 15.984 16.051 15.862 15.918 16.433 15.96 15.602 15.874 15.892 16.387 16.014 15.825 15.725 16.5 16.571 16.336 16.561 15.91 16.699 15.678 15.612 16.048 16.382 16.117 16.245 15.788 16.101 16.292 16.361 15.701 16.346 16.165 146.0254799_MZ Indole-5,6-quinone Un 1.0 None None None None Indole-5,6-quinone is involved in the tyrosine metabolism pathway. More specifically, indole-5,6-quinone is an intermediate in the production of melanin. Indole-5,6-quinone is produced from 5,6-dihydroxyindole by tyrosinase [EC:1.14.18.1]. C8H5NO2 None None None 14.601 14.647 14.673 15.048 14.819 14.784 14.529 14.426 14.643 15.226 14.891 14.64 14.876 14.653 14.884 14.622 14.695 14.728 14.695 14.622 14.834 14.43 14.524 14.675 15.057 15.195 14.964 14.501 15.193 14.63 14.668 14.89 14.726 14.663 14.886 14.591 14.585 14.93 14.765 14.883 14.466 14.314 14.783 14.881 14.775 14.898 14.873 14.788 14.834 14.443 14.766 15.309 14.412 14.955 14.606 14.886 14.54 14.724 15.082 14.864 14.77 14.988 14.623 14.707 15.084 14.59 14.34 15.1 14.56 14.881 15.064 14.742 14.557 14.454 14.431 14.654 14.67 14.593 14.944 15.056 14.675 15.24 14.594 14.232 14.366 14.69 15.091 14.934 14.395 14.533 14.746 14.448 15.047 14.651 14.441 14.885 14.759 14.35 14.587 14.638 14.907 14.427 14.945 14.646 14.588 14.879 14.85 14.534 14.543 14.583 14.646 14.445 14.564 14.534 14.426 14.511 14.207 14.209 14.844 14.968 14.559 14.518 14.708 14.796 14.446 14.32 14.259 14.256 14.605 14.373 14.692 15.035 14.712 14.763 14.476 14.939 14.896 14.316 14.516 14.631 15.177 14.981 14.995 14.971 14.674 15.184 14.879 14.728 14.658 14.533 14.906 15.493 14.695 14.666 15.045 14.688 14.687 14.762 14.611 14.792 14.809 15.144 14.938 14.856 15.174 14.781 14.829 14.645 14.55 14.753 15.027 14.946 15.212 14.273 14.898 14.632 14.457 15.226 14.856 14.544 14.995 14.522 14.538 14.626 14.843 14.877 14.411 14.756 14.736 14.712 14.472 14.609 14.812 14.812 14.861 14.758 15.145 15.185 14.597 14.723 14.664 14.449 14.578 14.788 14.853 14.773 14.47 14.866 14.644 14.47 14.605 14.877 14.695 14.636 14.987 14.475 14.441 14.75 14.522 14.57 14.205 14.355 14.502 15.173 14.515 14.702 14.121 14.155 15.009 14.391 14.789 14.825 14.636 14.803 14.669 14.665 14.558 14.943 15.041 15.329 14.609 14.49 14.787 14.645 14.389 14.688 14.703 14.81 14.734 14.715 14.874 14.69 15.013 15.101 14.787 14.859 14.682 14.901 15.09 15.255 14.818 14.658 14.763 14.542 14.638 14.416 14.661 14.864 14.484 14.606 14.969 14.318 14.163 14.481 14.608 14.437 14.623 14.638 14.757 14.668 15.02 15.249 14.797 14.807 14.835 15.387 15.143 15.045 14.888 14.725 14.575 14.778 14.825 14.394 14.421 14.51 14.874 15.051 15.023 14.807 14.412 14.726 14.831 14.431 14.815 15.091 14.932 14.681 14.958 14.6 14.877 14.711 14.789 14.932 14.811 14.74 14.794 14.691 14.523 14.862 14.489 14.407 14.51 14.835 14.904 14.672 14.689 14.709 14.665 14.722 15.303 14.836 14.681 14.804 15.338 14.633 14.864 14.778 14.58 14.868 14.888 14.613 14.787 14.799 14.792 14.41 14.587 14.806 14.783 14.323 14.67 14.803 14.653 14.548 14.65 14.595 14.772 14.665 15.416 14.96 14.662 14.769 14.595 15.122 14.766 14.751 14.688 14.793 14.994 14.694 14.688 15.025 14.76 14.885 14.52 14.74 14.643 14.924 14.733 14.937 14.603 14.575 14.763 14.977 15.047 14.587 14.718 14.686 14.665 14.468 14.401 14.494 14.965 14.65 14.542 14.64 15.022 14.521 14.798 14.886 14.775 14.453 15.044 14.486 14.758 14.649 14.725 14.824 14.383 14.77 14.484 14.748 14.995 14.366 14.718 14.565 14.871 14.715 15.219 14.889 14.717 14.779 14.775 14.4 14.577 14.467 14.627 14.48 14.669 14.469 14.91 14.782 14.55 14.49 14.484 14.574 14.693 14.71 14.782 14.968 15.36 14.82 14.606 14.675 14.449 14.876 14.615 15.223 14.28 14.931 14.661 14.758 15.02 15.21 14.828 15.239 14.409 14.763 14.93 14.595 14.736 14.572 14.699 14.812 14.698 14.782 14.839 14.28 14.463 14.623 14.814 14.741 14.364 14.795 14.666 14.794 14.556 14.359 14.477 14.366 14.698 14.513 14.971 14.497 14.794 14.575 14.651 15.0 14.903 15.219 14.811 14.735 14.452 14.5 14.926 15.098 14.761 15.3 14.83 14.723 14.756 14.618 14.67 14.589 14.61 14.474 14.883 14.58 14.734 14.296 14.74 15.056 14.632 14.552 14.513 14.799 14.69 14.556 14.628 14.929 14.655 14.573 14.563 14.66 15.034 14.662 14.767 14.648 14.671 14.789 14.929 14.295 14.683 14.852 14.706 14.885 14.808 14.603 14.681 14.522 14.912 14.453 14.59 14.712 14.526 14.863 14.703 14.676 14.653 14.596 14.411 14.424 14.894 14.8 14.938 14.784 15.561 14.746 14.679 14.966 14.541 14.593 14.865 14.751 14.807 14.848 14.02 14.853 14.771 14.845 15.443 14.487 14.744 14.718 14.69 15.077 14.907 15.145 14.788 14.574 14.54 14.811 14.712 15.215 14.778 14.622 14.57 14.416 15.081 15.037 14.87 15.204 15.25 14.815 14.975 15.491 14.917 14.957 14.866 15.07 14.918 14.566 14.556 14.405 14.516 14.469 14.911 14.837 146.0459018_MZ L-Glutamic acid Un 1.0 None None None None Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid). C5H9NO4, N-Methyl-D-aspartic acid, N-Acetylserine, O-Acetylserine, L-4-Hydroxyglutamate semialdehyde None None None 16.819 16.074 15.777 16.351 16.123 16.944 17.016 16.484 16.475 16.011 16.497 16.617 16.618 16.336 16.384 16.2 16.379 15.89 15.687 16.043 16.71 16.619 16.791 16.366 16.595 16.687 16.045 16.942 16.236 15.808 16.479 15.861 16.592 16.22 16.104 16.017 16.352 17.883 16.241 16.832 16.319 16.096 16.322 15.912 16.633 16.617 15.449 15.773 15.92 15.858 16.056 16.015 16.299 16.038 16.76 15.82 15.982 16.338 16.14 16.084 16.239 16.11 17.45 15.933 15.903 16.193 15.745 16.848 16.932 16.043 15.784 15.89 16.451 16.058 17.297 16.098 16.113 16.062 16.197 15.92 16.95 16.135 16.35 16.227 15.973 16.311 16.345 16.173 16.011 16.094 16.568 16.28 15.735 16.128 15.938 16.124 16.442 16.076 16.32 16.644 16.347 17.329 15.883 15.942 16.51 16.079 16.405 16.204 16.371 16.323 16.299 16.586 16.27 16.19 16.449 15.928 16.364 17.321 16.74 16.409 16.283 16.429 15.996 16.451 16.692 16.74 17.04 17.03 17.141 16.459 16.737 16.6 17.043 17.032 16.585 16.247 17.001 16.434 16.772 17.009 16.299 16.216 16.65 16.974 16.069 16.017 16.027 16.238 16.51 16.261 16.635 16.477 16.572 16.493 16.306 16.217 16.233 16.305 16.189 16.464 16.264 16.333 16.839 15.891 16.519 17.431 15.861 15.997 16.063 16.22 16.558 16.102 16.09 16.382 16.305 16.385 16.15 16.057 16.164 16.81 15.933 16.756 16.473 16.11 16.127 16.556 15.959 16.39 16.336 16.329 16.66 16.377 16.222 16.213 15.776 15.926 16.039 16.33 16.113 16.497 17.179 16.211 16.437 16.781 16.591 16.301 16.56 16.431 16.624 15.924 16.444 16.34 16.278 16.283 16.655 16.396 16.356 17.656 16.492 16.054 16.779 16.475 17.239 16.515 16.072 15.986 17.02 16.947 16.578 16.418 15.6 15.947 17.088 16.9 15.835 16.868 16.162 16.315 16.668 16.419 16.1 16.052 16.124 16.138 16.078 15.841 16.923 16.493 16.15 16.788 16.221 16.373 17.02 16.105 16.767 17.876 16.5 16.331 16.063 16.57 16.268 16.062 16.845 16.603 16.404 16.275 16.832 16.418 16.702 16.724 16.166 15.953 15.864 16.172 15.692 16.002 16.627 16.419 16.034 16.15 16.389 15.83 16.012 16.164 16.232 16.252 16.542 16.777 16.615 16.328 16.693 16.222 16.051 16.348 15.96 16.756 17.026 16.742 16.736 16.729 16.227 16.395 16.302 15.993 16.967 16.083 16.559 16.307 16.29 16.477 16.461 16.347 16.14 17.103 16.463 16.399 16.538 16.66 16.792 16.145 15.81 16.365 16.861 16.172 16.104 16.445 16.029 16.575 16.316 15.843 16.528 16.394 16.284 16.76 16.869 16.258 16.24 16.273 16.558 16.854 16.241 16.539 16.624 16.701 17.371 16.628 16.596 17.047 17.201 16.188 16.05 15.709 15.936 17.564 16.073 16.053 16.59 16.172 15.903 16.529 16.072 15.995 17.345 16.79 16.71 16.559 16.207 17.369 16.765 16.299 17.388 16.251 16.513 16.54 16.626 16.59 16.616 16.798 16.462 16.082 15.993 16.436 16.331 16.269 16.097 16.176 16.287 16.453 16.227 15.979 16.262 15.642 17.228 16.447 16.339 16.685 16.884 16.254 16.634 16.437 16.259 16.524 16.076 16.257 16.486 16.648 16.481 16.125 15.935 16.547 16.38 16.09 16.092 16.201 16.032 16.212 16.32 16.276 16.056 16.083 16.009 16.751 16.134 16.383 16.13 15.815 15.874 15.724 15.978 16.187 16.361 16.762 16.76 16.459 16.529 16.439 16.745 16.201 16.395 16.428 15.853 15.711 15.89 16.381 15.959 16.124 16.243 16.169 16.308 16.137 16.378 16.144 15.98 16.227 16.643 16.198 16.454 16.465 16.423 16.402 16.312 16.403 16.081 16.495 16.966 16.609 16.93 17.096 16.44 16.649 15.754 16.46 16.432 16.194 16.402 16.609 16.946 15.996 16.101 16.613 16.988 16.003 16.348 16.391 16.097 16.196 16.317 16.271 16.286 16.356 16.315 15.959 16.198 16.932 16.31 17.056 16.598 16.117 16.523 16.813 16.975 16.165 16.481 16.008 16.799 16.069 16.312 16.057 16.496 16.23 17.019 17.161 16.974 16.183 16.562 15.884 15.905 16.519 17.101 16.959 16.655 16.702 16.756 16.928 16.411 16.27 16.306 16.498 16.26 16.395 16.646 17.321 16.404 16.672 16.132 16.398 15.978 16.336 16.835 16.383 16.277 16.337 16.495 16.738 16.315 16.822 16.65 16.253 16.209 16.285 16.103 15.871 16.626 16.413 16.693 16.219 16.513 16.319 16.375 16.257 16.635 16.357 16.709 16.146 16.723 16.478 16.177 15.751 15.502 16.186 15.928 15.811 15.71 16.171 16.839 16.254 16.859 16.66 17.158 16.741 16.116 16.708 16.236 15.843 15.951 16.008 16.183 15.855 15.844 15.96 16.424 16.28 15.997 15.794 16.254 16.239 16.905 16.359 16.958 17.074 16.423 15.83 15.844 16.306 16.276 16.966 17.128 16.673 147.0298102_MZ D-2-Hydroxyglutaric acid Un 1.0 None None None None D-2-Hydroxyglutaric acid is a biochemical hallmark of the inherited neurometabolic disorder D-2-hydroxyglutaric aciduria. D-2-hydroxyglutaric aciduria (caused by loss of D2HGDH or gain of function of IDH) is rare, with symptoms including cancer, macrocephaly, cardiomyopathy, mental retardation, hypotonia, and cortical blindness. An elevated urine level of D-2-hydroxyglutarate has been reported patient with spondyloenchondrodysplasia (OMIM 271550). D-2-hydroxyglutarate can be converted to α-ketoglutaric acid through the action of 2-hydroxyglutarate dehydrogenase (D2HGDH). Additionally, the enzyme D-3-phosphoglycerate dehydrogenase (PHGDH) can catalyze the NADH-dependent reduction of α-ketoglutarate (AKG) to D-2-hydroxyglutarate (D-2HG). Nyhan et al. (1995) described 3 female patients, 2 of them sibs, who were found to have excess accumulation of D-2-hydroxyglutaric acid in the urine. The phenotype was quite variable, even among the sibs, but included mental retardation, macrocephaly with cerebral atrophy, hypotonia, seizures, and involuntary movements. One of the patients developed severe intermittent vomiting and was given a pyloromyotomy. The electroencephalogram demonstrated hypsarrhythmia. There was an increased concentration of protein in cerebrospinal fluid, an unusual finding in inborn errors of metabolism (OMIM 600721). D-2-Hydroxyglutaric acid is also considered to be an oncometabolite (or cancer-causing metabolite). It can be produced via gain-of-function mutations in the cytosolic and mitochondrial isoforms of isocitrate dehydrogenase (IDH). IDH is part of TCA cycle and this compound is generated in high abundance when IDH is mutated. D-2-hydroxyglutarate is sufficiently similar in structure to 2-oxogluratate (2OG) that it is able to inhibit a range of 2OG-dependent dioxygenases, including histone lysine demethylases (KDMs) and members of the ten-eleven translocation (TET) family of 5-methylcytosine (5mC) hydroxylases. This inhibitory effect leads to alterations in the hypoxia induced factor (HIF)-mediated hypoxic response and alterations in gene expression through global epigenetic remodeling. The net effect is that D-2-hydroxyglutarate causes a cascading effect that leads genetic perturbations and malignant transformation. C5H8O5, Citramalic acid, 3-Hydroxyglutaric acid, D-Xylono-1,5-lactone, L-2-Hydroxyglutaric acid, Ribonolactone None None None 14.831 14.066 14.322 14.155 14.097 14.485 14.168 13.915 14.548 14.415 14.002 14.319 14.482 14.444 13.676 13.99 14.178 13.875 13.917 13.937 14.118 14.4 14.244 14.756 14.251 13.985 14.363 13.86 14.355 14.19 14.136 14.203 13.818 13.869 14.242 13.557 14.054 14.632 13.903 13.896 13.968 13.599 13.949 13.808 14.07 14.32 13.703 14.209 14.141 13.805 13.855 14.096 13.507 14.387 13.932 13.527 13.781 13.855 13.929 13.959 13.613 13.953 14.069 14.213 14.181 14.247 14.271 14.846 14.772 14.661 14.108 13.931 14.714 13.719 13.919 13.829 13.929 13.764 14.462 14.142 14.073 14.434 14.652 14.377 14.12 14.457 14.41 14.099 14.142 14.105 14.472 14.364 13.883 14.056 14.909 14.222 13.603 14.166 14.516 14.329 14.155 14.533 14.234 13.993 14.668 14.227 14.297 14.281 14.317 14.187 13.824 16.16 13.903 14.342 13.902 14.002 13.894 13.553 13.921 13.975 13.522 13.867 13.875 13.946 13.761 13.429 13.2 14.215 14.314 14.757 14.297 14.508 14.627 14.635 14.443 14.395 14.278 13.045 13.621 13.789 14.636 13.678 14.455 14.273 13.885 14.218 14.077 14.2 14.015 14.434 14.327 14.193 14.361 14.438 14.521 14.62 14.469 14.435 14.21 14.469 14.39 14.492 14.69 14.678 14.355 15.767 14.673 13.965 13.886 14.355 14.464 14.242 14.586 14.274 14.458 14.116 14.56 14.178 14.149 14.173 14.515 14.139 14.478 14.784 13.902 13.715 14.41 14.314 14.807 14.487 14.751 15.002 14.608 13.932 13.651 14.103 14.21 14.226 13.936 13.97 14.403 13.991 14.344 14.576 14.793 14.267 14.252 14.156 14.681 13.789 13.872 13.869 14.461 14.51 14.116 14.036 14.449 14.684 14.238 14.319 13.298 13.403 14.839 14.16 13.99 14.173 13.943 14.001 14.65 14.476 13.798 13.889 14.447 14.354 14.196 14.64 13.941 14.415 14.379 14.702 13.726 13.722 13.778 13.858 13.79 13.577 14.189 13.706 13.572 14.183 14.592 13.548 13.662 14.02 13.792 14.57 13.903 13.494 14.005 13.869 13.859 13.73 13.797 13.788 13.688 13.761 13.976 13.98 14.233 14.025 14.034 13.863 13.511 13.685 13.966 14.025 13.569 13.887 14.043 13.388 13.415 13.446 13.426 13.645 13.447 13.667 13.789 13.837 13.851 13.827 13.914 13.726 13.633 13.547 13.73 13.538 13.984 13.942 13.814 13.383 13.936 13.833 13.716 13.354 13.808 13.947 13.903 14.309 14.231 13.868 13.76 13.758 13.53 14.168 13.712 13.936 13.977 14.258 13.838 14.014 13.525 13.691 14.016 14.032 14.165 13.885 13.828 14.246 14.212 13.989 14.348 14.17 13.062 13.746 13.809 14.099 14.167 14.325 14.479 14.256 14.259 14.507 14.182 14.277 14.487 14.398 14.399 14.758 14.66 14.076 14.156 14.169 14.218 14.591 13.978 14.808 15.096 14.828 13.713 13.865 14.154 13.939 14.175 14.453 15.163 14.116 14.294 14.662 14.53 14.26 14.828 14.29 14.338 14.409 13.981 14.094 14.115 14.44 14.383 14.465 13.802 14.295 14.263 14.151 14.128 13.93 14.157 14.218 13.83 13.84 13.556 13.427 14.503 14.303 13.94 14.351 14.496 14.064 14.581 14.367 14.304 14.367 13.937 13.477 13.841 14.111 14.29 13.934 13.887 14.296 14.548 14.162 13.93 13.822 13.867 14.106 14.119 13.989 15.215 13.785 13.802 13.643 13.617 13.6 13.776 13.411 13.511 13.505 13.736 13.583 13.843 14.015 13.56 13.758 13.695 13.81 13.399 13.318 13.668 13.491 14.147 13.822 14.424 14.488 14.358 14.729 14.531 14.47 14.631 14.342 14.466 14.229 14.448 14.685 13.918 13.958 13.579 14.116 13.302 13.68 13.89 14.032 13.798 14.134 14.385 14.493 14.238 14.121 14.605 15.294 13.788 14.32 14.296 14.59 14.316 14.479 14.092 14.13 14.519 14.271 14.913 14.154 14.58 14.572 14.685 14.285 14.162 13.538 14.011 14.571 13.729 13.367 13.849 13.895 13.788 13.822 14.168 14.274 14.054 14.08 13.889 13.702 14.067 13.715 15.245 13.839 14.66 14.278 14.35 14.349 14.644 14.95 15.102 14.349 14.692 14.579 14.489 14.039 14.553 14.503 14.459 14.494 14.425 14.818 14.804 14.736 14.747 14.942 14.793 14.411 14.961 14.393 14.21 14.537 14.356 14.19 14.551 14.352 14.6 14.445 13.996 14.078 14.638 14.999 14.297 15.496 14.906 14.621 14.441 14.622 14.486 14.592 14.199 14.804 14.511 14.657 15.026 14.5 15.078 14.905 14.614 14.328 14.034 14.338 14.289 14.14 14.061 13.844 14.133 13.748 14.186 13.717 13.655 14.369 14.201 14.024 14.261 14.104 14.751 14.49 15.234 14.305 13.915 14.195 14.477 14.438 14.456 13.927 13.98 14.373 14.421 14.016 13.998 13.978 13.823 14.383 14.601 14.608 14.842 14.173 14.009 13.889 13.828 14.542 14.48 14.309 14.499 14.44 148.0438526_MZ L-Methionine Un 1.0 None None None None Methionine is a dietary indispensable amino acid required for normal growth and development of humans, other mammals, and avian species. In addition to being a substrate for protein synthesis, it is an intermediate in transmethylation reactions, serving as the major methyl group donor in vivo, including the methyl groups for DNA and RNA intermediates. Methionine is a methyl acceptor for 5-methyltetrahydrofolate-homocysteine methyl transferase (methionine synthase), the only reaction that allows for the recycling of this form of folate, and is also a methyl acceptor for the catabolism of betaine. Methionine is also required for synthesis of cysteine. Methionine is accepted as the metabolic precursor for cysteine. Only the sulfur atom from methionine is transferred to cysteine; the carbon skeleton of cysteine is donated by serine. (PMID 16702340). The adequacy range of dietary requirements of specific amino acids in disease states is difficult to determine. Requirements may not be similar in disease with regard to protein synthesis. Requirements for this purpose can be assessed only when such a function can be measured and related to clinical outcome. There is apparent consensus concerning normal sulfur amino acid (SAA) requirements. WHO recommendations amount to 13 mg/kg per 24 h in healthy adults. This amount is roughly doubled in artificial nutrition regimens. In disease or after trauma, requirements may be altered for methionine, cysteine, and taurine. Although in specific cases of congenital enzyme deficiency, prematurity, or diminished liver function, hypermethionemia or hyperhomocysteinemia may occur, SAA supplementation can be considered safe in amounts exceeding 2-3 times the minimal recommended daily intake. Apart from some very specific indications (e.g., acetaminophen poisoning) the usefulness of SAA supplementation is not yet established.(PMID 16702341). Methionine is known to exacerbate psychopathological symptoms in schizophrenic patients, there is no evidence of similar effects in healthy subjects. The role of methionine as a precursor of homocysteine is the most notable cause for concern. A "loading dose" of methionine (0.1 g/kg) has been given, and the resultant acute increase in plasma homocysteine has been used as an index of the susceptibility to cardiovascular disease. Although this procedure results in vascular dysfunction, this is acute and unlikely to result in permanent damage. However, a 10-fold larger dose, given mistakenly, resulted in death. Longer-term studies in adults have indicated no adverse consequences of moderate fluctuations in dietary methionine intake, but intakes higher than 5 times normal resulted in elevated homocysteine levels. These effects of methionine on homocysteine and vascular function are moderated by supplements of vitamins B-6, B-12, C, and folic acid. In infants, methionine intakes of 2 to 5 times normal resulted in impaired growth and extremely high plasma methionine levels, but no adverse long-term consequences were observed. (PMID 16702346). C5H11NO2S None None None 13.171 12.814 12.701 13.133 13.103 13.258 12.987 12.706 13.069 12.802 12.863 12.706 13.32 12.764 13.07 13.415 12.719 13.004 12.819 13.173 13.266 13.058 13.075 13.624 13.006 12.782 13.096 13.697 13.031 12.737 13.096 12.999 12.679 12.345 12.956 12.907 12.998 14.168 12.761 12.956 12.674 12.858 12.774 13.213 12.769 13.057 12.722 12.408 13.26 12.869 13.129 12.937 13.53 13.136 12.969 12.885 12.37 13.015 12.835 12.839 13.655 12.88 13.478 12.554 13.218 12.85 12.605 13.026 12.753 12.791 12.671 12.912 13.341 12.79 13.353 12.634 13.118 12.47 12.817 12.807 13.606 13.112 12.774 12.623 13.023 12.784 13.105 13.139 12.442 12.93 12.819 12.597 12.839 13.049 13.707 12.71 12.904 12.516 12.847 13.095 13.293 13.137 13.037 13.213 13.141 12.549 12.748 12.874 12.834 12.644 12.95 15.074 12.888 12.718 13.411 13.271 13.109 13.847 12.693 13.515 12.854 13.089 12.641 13.505 13.589 15.304 15.494 11.884 13.049 12.621 13.125 12.799 12.402 13.202 12.865 12.915 12.822 14.847 15.24 12.85 12.939 13.527 12.731 13.302 12.683 12.575 13.003 12.879 12.661 12.638 12.514 12.937 12.935 12.91 12.769 12.781 12.926 12.786 12.535 12.685 13.21 13.252 12.903 12.83 13.114 13.241 12.626 12.832 12.753 12.768 12.935 13.136 13.171 13.19 13.336 13.175 12.847 12.966 13.293 13.057 13.289 13.547 12.745 12.567 12.816 14.089 13.287 13.147 13.0 13.064 12.969 13.054 13.347 13.276 12.577 12.806 12.714 12.947 13.898 12.66 12.996 12.79 12.81 13.032 13.277 12.938 13.042 12.587 12.988 12.697 13.016 13.229 13.075 12.757 13.262 12.863 12.626 13.239 12.737 12.865 15.374 15.385 13.2 12.749 13.096 13.031 15.217 15.229 12.909 12.85 12.729 12.577 12.948 12.794 12.822 13.127 12.725 12.685 13.17 13.126 12.701 12.979 12.648 12.776 12.866 12.92 13.234 12.997 12.659 12.616 13.321 13.046 13.191 13.036 13.237 13.328 13.077 12.601 13.01 12.661 13.001 12.613 13.247 13.011 13.091 12.898 12.695 13.304 13.562 12.989 12.696 12.836 13.275 12.988 13.594 12.805 13.326 13.198 12.937 13.014 13.016 12.713 13.27 13.022 12.844 13.68 12.662 13.72 12.758 12.857 13.015 13.171 12.746 13.031 12.892 13.101 13.151 13.099 12.886 13.127 12.874 12.789 12.788 12.491 12.913 12.921 12.892 12.777 12.529 12.738 13.139 13.378 12.986 13.08 13.097 12.962 12.914 12.675 12.625 13.341 12.809 12.978 13.034 12.932 12.492 13.04 13.837 13.16 12.886 12.375 13.138 13.156 12.637 12.839 13.197 12.963 13.673 13.128 12.685 12.89 12.871 12.83 12.821 13.207 13.219 12.763 13.119 13.469 13.094 13.255 14.25 12.582 12.866 13.177 12.682 12.77 13.121 12.836 12.781 13.082 13.273 12.878 12.719 12.927 12.589 13.023 12.789 13.249 13.019 12.835 13.017 12.925 12.985 12.806 13.133 12.75 12.805 13.033 13.273 13.168 12.898 12.622 12.796 13.001 13.511 12.633 12.77 12.834 12.78 12.751 12.481 12.888 13.134 12.998 13.053 12.66 13.098 13.17 13.3 12.961 12.924 12.872 12.51 12.74 12.795 13.038 13.126 13.008 12.748 13.212 13.428 12.996 12.699 13.011 12.961 12.92 12.912 13.18 13.855 13.06 12.841 13.127 13.074 12.839 12.569 12.6 13.232 12.571 12.775 12.895 12.877 13.063 12.698 12.915 12.994 12.945 12.793 12.548 12.853 12.927 12.888 12.737 12.876 12.609 13.247 12.749 13.569 13.232 12.727 13.058 12.935 12.693 12.858 13.022 13.075 13.731 13.051 12.864 12.729 12.905 13.768 12.637 12.742 12.485 13.234 13.113 12.846 14.279 13.195 13.891 12.988 13.155 13.348 13.078 12.934 13.321 12.915 12.892 12.986 12.304 13.184 12.833 12.923 13.385 12.93 12.896 13.902 12.64 12.965 12.959 12.692 12.579 12.524 12.801 12.549 13.442 12.391 13.051 13.063 13.061 12.83 12.782 12.776 13.074 14.296 12.709 13.477 12.952 12.905 12.793 13.158 13.351 13.487 12.858 12.813 13.062 12.81 13.035 13.002 13.137 12.93 12.798 13.047 13.07 13.134 12.911 13.266 12.811 12.724 13.058 12.975 14.176 12.829 13.48 13.252 12.808 13.348 13.087 13.269 12.919 13.641 12.647 12.723 12.86 12.981 13.24 12.851 12.923 12.915 13.003 12.803 12.618 12.687 12.844 12.713 12.837 13.047 13.165 13.009 12.833 12.71 13.125 12.782 12.977 12.819 13.274 13.266 12.994 12.561 12.923 12.868 12.574 12.974 12.712 12.664 12.941 13.32 13.207 12.853 12.719 13.868 13.29 12.998 12.878 12.759 12.873 12.854 12.858 13.306 12.894 13.129 12.933 13.215 12.892 13.136 12.928 13.146 13.079 13.287 13.035 13.048 12.752 12.953 12.683 12.925 13.012 13.511 13.411 149.0456494_MZ D-Ribose Un 1.0 None None None None D-ribose is commonly referred to simply as ribose, a five-carbon sugar found in all living cells. Ribose is not an essential nutrient because it can be synthesized by almost every tissue in the body from other substances, such as glucose. It is vital for life as a component of DNA, RNA, ATP, ADP, and AMP. In nature, small amounts of ribose can be found in ripe fruits and vegetables. Brewer's yeast, which has a high concentration of RNA, is another rich source of ribose. D-ribose is also a component of many so-called energy drinks and antiaging products available on the market today. Ribose is a structural component of ATP, which is the primary energy source for exercising muscle. The adenosine component is an adenine base attached to the five-carbon sugar ribose. ATP provides energy to working muscles by releasing a phosphate group, hence becoming ADP, which in turn may release a phosphate group, then becoming AMP. During intense muscular activity, the total amount of ATP available is quickly depleted. In an effort to correct this imbalance, AMP is broken down in the muscle and secreted from the cell. Once the breakdown products of AMP are released from the cell, the energy potential (TAN pool) of the muscle is reduced and ATP must then be reformed using ribose. Ribose helps restore the level of adenine nucleotides by bypassing the rate-limiting step in the de novo (oxidative pentose phosphate) pathway, which regenerates 5-phosphoribosyl-l-pyrophosphate (PRPP), the essential precursor for ATP. If ribose is not readily available to a cell, glucose may be converted to ribose. Ribose supplementation has been shown to increase the rate of ATP resynthesis following intense exercise. The use of ribose in men with severe coronary artery disease resulted in improved exercise tolerance. Hence, there is interest in the potential of ribose supplements to boost muscular performance in athletic activities. (PMID: 17618002, Curr Sports Med Rep. 2007 Jul;6(4):254-7.). C5H10O5, D-Xylose, 2-Deoxyribonic acid, D-Ribulose, L-Arabinose, L-Threo-2-pentulose, D-Xylulose, L-Ribulose, Beta-D-ribopyranose, Arabinofuranose None None None 12.593 13.141 13.471 13.155 13.313 12.92 13.4 13.202 12.804 13.135 12.884 13.033 13.338 13.244 13.27 13.484 13.337 13.032 13.183 13.99 13.164 13.312 12.933 13.118 13.135 13.079 13.044 13.573 13.231 12.948 13.999 13.835 13.335 13.402 13.144 13.064 13.204 13.383 13.212 13.292 13.15 13.543 13.32 13.187 12.796 12.83 12.813 13.209 13.315 13.186 14.053 13.283 13.618 13.651 13.052 13.168 13.274 13.154 13.376 13.479 13.002 13.019 13.884 13.545 13.747 13.398 13.286 13.182 12.945 13.394 13.185 13.207 13.22 13.673 13.248 13.365 13.096 13.109 12.881 13.438 13.628 13.291 13.114 13.241 13.077 13.25 13.21 12.837 13.047 13.093 13.258 13.183 13.3 13.425 13.145 13.134 13.287 13.027 12.96 12.954 13.296 13.235 13.609 13.37 13.126 13.127 12.893 13.119 13.059 13.113 13.201 13.358 13.221 12.945 13.372 13.209 13.098 13.489 13.086 13.472 13.067 13.222 13.27 13.11 13.138 13.77 13.683 13.468 13.747 13.126 13.129 13.22 13.138 13.156 13.252 13.218 13.225 13.458 14.232 13.431 13.065 13.32 12.986 13.99 13.171 13.19 13.097 13.28 13.329 13.174 13.313 13.138 13.033 13.228 12.962 13.042 13.156 12.978 13.375 13.176 13.391 13.287 13.09 12.982 12.96 12.855 13.388 13.056 12.97 13.172 12.781 13.408 13.466 13.659 13.773 13.787 14.059 12.969 13.084 13.172 13.146 13.312 13.244 13.164 13.291 13.195 13.684 13.217 13.041 13.298 13.113 13.133 13.105 13.526 13.125 13.294 13.111 13.03 13.186 13.057 13.002 13.072 13.216 13.098 13.145 13.037 12.917 13.221 13.232 13.15 13.156 13.273 13.204 13.424 13.707 13.479 13.155 13.359 13.022 13.224 13.826 13.672 13.451 13.451 13.347 13.029 13.584 13.563 13.156 13.166 13.151 13.139 13.107 13.124 13.451 12.749 13.165 13.05 13.17 13.195 13.082 13.323 13.074 12.917 13.392 13.359 13.207 13.11 13.132 13.039 13.194 13.161 12.997 13.092 13.171 13.215 12.987 13.023 13.11 12.835 13.239 12.952 13.085 13.189 13.012 13.486 13.2 13.721 13.743 12.745 13.194 13.127 13.769 13.906 13.518 13.201 13.322 13.002 12.936 13.099 13.076 12.898 13.126 13.31 13.204 13.538 12.859 13.361 13.198 13.157 13.363 13.466 12.79 13.742 13.215 13.177 12.973 13.03 13.007 13.09 13.351 13.075 13.363 13.235 13.24 13.311 13.45 13.523 13.127 13.544 13.381 13.27 13.242 13.083 13.044 12.998 13.177 13.03 13.248 13.324 13.207 13.29 13.274 13.034 12.596 13.262 13.325 13.399 13.139 12.94 13.606 13.483 13.093 12.979 13.328 13.293 13.154 13.105 13.37 14.137 13.902 12.863 13.135 13.991 13.993 13.014 13.176 12.951 12.889 13.674 13.467 13.204 13.405 12.533 13.029 12.853 12.999 13.124 13.573 13.253 13.285 12.814 12.871 12.819 12.887 13.13 13.351 12.892 12.958 13.087 13.243 13.32 13.038 13.116 13.365 13.126 13.032 13.477 13.444 14.115 13.438 13.035 12.974 13.14 13.089 13.152 13.148 13.129 13.121 13.327 13.045 13.02 13.036 12.767 13.041 12.862 13.154 12.934 13.286 13.287 13.228 12.935 12.7 13.225 13.127 13.046 13.024 13.005 12.718 14.859 13.544 13.162 12.939 13.27 13.07 12.881 13.348 13.072 13.153 13.434 13.335 12.669 13.196 12.992 12.999 13.086 13.153 13.322 13.521 13.015 13.058 12.752 13.05 12.837 13.033 13.051 12.787 12.939 13.092 13.216 13.091 13.118 13.912 13.597 12.822 12.814 13.182 12.876 13.041 13.809 13.766 13.149 13.086 13.129 13.217 13.144 13.279 13.184 12.909 13.085 13.382 13.042 13.057 12.899 13.716 14.076 13.177 14.86 13.194 13.182 13.079 12.994 13.085 13.513 12.87 13.16 13.933 13.048 13.212 13.192 13.309 13.03 13.231 13.16 13.128 12.997 13.221 13.488 13.263 13.221 12.811 12.899 13.055 13.286 13.297 13.034 13.179 13.165 13.04 13.098 13.263 13.043 14.687 13.573 13.578 13.15 13.121 13.809 13.065 13.075 13.568 14.78 13.301 12.858 13.417 14.22 13.757 13.33 13.586 13.504 13.338 13.253 13.47 13.085 13.254 13.024 13.101 13.07 12.836 13.172 13.22 13.912 13.491 13.326 13.586 13.012 13.491 13.09 12.988 13.193 13.351 13.217 13.021 13.493 14.05 13.719 13.642 14.154 12.997 14.197 13.703 13.581 13.103 13.064 13.033 13.343 13.233 12.823 13.795 13.78 13.06 13.356 13.322 12.962 13.101 12.878 13.42 13.23 13.004 13.019 13.132 13.178 13.478 13.074 13.133 13.014 13.357 13.262 12.788 14.19 13.76 13.352 12.988 13.321 12.874 13.195 13.065 13.384 13.584 13.038 13.257 13.291 13.489 13.304 13.058 13.081 13.128 13.076 13.243 13.29 13.157 13.322 13.479 12.824 13.228 12.837 13.363 13.256 149.0586698_MZ Hydrocinnamic acid Un 1.0 None None None None Hydrocinnamic acid is an analogue of phenylalanine. It is a substrate of the enzyme oxidoreductases [EC 1.14.12.-] in the pathway phenylalanine metabolism (KEGG). C9H10O2, 3-Methylphenylacetic acid, 4-Coumaryl alcohol, 2-Phenylpropionate None None None 12.819 12.732 13.092 12.773 12.723 12.376 12.816 12.171 12.661 12.643 12.64 12.587 12.292 12.978 12.974 12.96 13.121 13.029 13.507 13.237 12.646 12.445 12.15 12.979 13.015 13.036 13.519 12.828 13.449 13.014 13.005 13.566 13.068 13.045 13.176 12.85 12.476 13.083 12.851 13.048 12.443 12.198 12.693 12.458 12.583 12.711 13.151 13.205 13.043 12.906 13.143 13.441 12.705 13.193 12.56 12.804 12.244 12.294 13.196 12.912 12.963 12.891 12.898 12.622 13.073 12.339 12.475 12.796 12.736 12.866 12.961 13.229 12.872 12.748 12.455 13.095 12.786 13.331 12.434 13.21 12.33 13.205 13.078 12.425 12.824 12.913 13.112 13.216 13.011 12.843 13.08 12.879 12.83 12.351 13.063 13.002 12.792 12.723 12.84 12.173 12.519 12.576 12.913 12.224 12.716 12.844 12.91 12.649 12.981 12.488 12.565 13.704 12.707 12.934 12.641 12.586 12.936 12.22 12.495 13.21 12.354 12.407 12.569 12.53 12.43 12.856 12.627 13.118 12.958 12.918 12.568 13.006 13.183 12.672 12.384 12.801 12.69 13.147 12.958 12.914 13.039 12.737 12.896 12.762 12.992 13.188 12.628 13.161 12.764 12.578 12.707 12.776 12.564 12.483 12.619 12.702 12.741 12.957 12.349 12.583 12.577 13.007 12.444 12.758 12.821 12.512 12.964 12.943 12.99 12.897 13.078 12.894 13.041 12.374 12.971 12.952 13.293 12.913 12.739 12.631 13.092 12.979 12.913 13.191 12.582 14.329 12.829 12.186 12.316 12.794 12.43 12.567 13.107 13.259 12.63 12.699 13.086 12.633 13.195 13.34 12.354 12.89 12.858 13.133 12.497 12.743 12.279 12.655 12.284 12.953 12.397 13.219 12.501 12.796 13.037 12.545 12.585 12.552 12.063 12.646 12.554 12.281 12.786 13.441 12.592 12.753 12.056 11.934 12.869 12.841 13.151 13.08 12.865 13.196 12.659 12.596 12.453 12.845 13.157 12.748 12.724 12.744 12.928 13.004 12.324 12.402 12.674 12.752 12.673 12.933 12.86 12.483 12.811 13.123 12.633 12.949 13.018 12.797 12.844 12.878 13.43 12.912 12.766 12.461 12.6 12.684 12.439 13.183 12.496 13.045 13.275 12.621 12.347 13.176 12.959 12.747 12.574 12.631 12.551 12.493 12.613 12.657 12.708 12.929 13.017 12.785 12.745 13.106 13.083 13.036 12.952 12.999 13.203 12.453 12.611 12.427 12.635 12.319 12.6 12.463 13.03 12.956 12.973 12.927 12.93 12.905 13.169 12.915 13.378 12.946 12.875 13.163 12.426 12.624 12.898 12.585 12.597 12.601 12.463 12.805 12.452 12.456 12.587 12.913 13.105 12.721 12.479 12.429 12.51 13.107 13.463 12.618 12.791 12.888 13.233 12.875 12.609 12.402 13.112 13.083 13.27 12.504 12.517 12.682 13.087 12.576 12.471 12.687 12.487 12.652 12.76 12.939 13.065 12.318 12.358 12.313 12.574 12.512 13.136 13.01 12.869 12.624 13.262 13.133 12.755 12.649 13.108 12.561 12.581 12.631 12.501 12.701 12.534 12.332 12.59 12.771 12.845 12.875 13.245 13.609 13.109 12.339 12.288 12.829 12.975 12.763 12.768 12.633 12.614 12.539 12.667 13.08 12.778 12.475 12.604 12.63 12.406 12.295 12.639 12.437 12.728 12.568 12.97 12.607 12.805 12.799 12.978 12.836 12.529 13.05 13.036 12.98 13.05 12.502 12.93 12.352 12.491 12.975 13.079 12.87 12.296 12.758 12.701 12.484 12.783 12.397 12.501 12.558 12.595 12.781 12.553 12.613 12.278 12.141 12.265 12.391 12.679 12.813 12.499 12.761 13.461 13.04 13.15 12.742 13.03 12.599 12.4 13.126 12.747 13.315 13.048 12.655 12.428 12.678 12.849 12.732 12.496 12.749 12.734 12.756 13.035 12.519 12.788 12.963 12.498 12.99 12.958 12.141 12.332 13.084 12.39 12.447 12.707 12.786 12.47 12.526 13.179 12.591 12.9 12.467 12.458 12.524 12.969 12.707 12.526 12.361 12.41 13.185 13.009 12.629 12.792 12.461 12.747 13.062 13.585 12.466 12.85 12.783 13.066 12.804 12.751 12.765 13.13 12.902 12.897 12.592 13.017 13.219 12.82 12.406 12.638 12.951 12.208 12.61 12.571 12.672 12.88 12.766 13.364 12.877 12.625 12.839 12.977 12.309 12.838 12.524 12.698 12.453 12.913 12.781 12.536 13.259 12.739 12.794 12.686 12.938 12.997 12.637 12.536 12.689 13.142 12.499 12.76 13.134 13.272 13.442 13.21 13.25 12.731 13.066 12.92 12.978 12.653 12.8 12.927 12.552 13.158 12.665 12.705 12.897 12.699 12.449 12.584 12.316 12.521 12.68 12.308 12.906 13.016 12.698 13.381 12.595 13.062 12.597 12.652 13.058 13.361 12.673 12.931 12.914 13.156 13.076 12.456 12.864 12.92 12.402 12.057 12.707 13.128 13.269 13.225 13.446 12.744 12.894 13.063 12.848 12.956 13.011 12.978 12.97 12.736 12.789 12.601 12.828 12.657 13.172 13.559 12.494 149.0970810_MZ (+)-(S)-Carvone Un 1.0 None None None None Carvone is a volatile terpenoid. Carvone is found in many essential oils and is very abundant in the seeds of caraway (Carum carvi). Carvone is occasionally found as a component of biological fluids in normal individuals. Caraway was used for medicinal purposes by the ancient Romans, but carvone was probably not isolated as a pure compound until Varrentrapp obtained it in1841. (PMID: 5556886, 2477620, Wikipedia). C10H14O None None None 11.783 11.807 12.095 12.249 11.914 11.763 11.829 11.773 11.822 12.016 12.039 11.787 12.297 11.77 11.973 11.85 11.965 12.131 12.1 12.01 11.925 11.988 11.702 12.167 12.367 12.352 12.394 11.723 12.262 12.082 12.072 12.252 12.078 12.192 12.253 11.8 11.747 12.023 11.755 12.005 12.007 11.44 11.881 11.918 11.942 12.202 12.131 12.222 12.29 11.982 11.948 12.314 11.476 12.129 11.713 12.025 11.858 11.756 12.019 11.853 11.978 12.13 11.848 11.88 12.169 12.194 11.762 12.166 11.87 11.807 12.115 12.057 11.922 11.796 11.621 12.131 11.883 12.355 11.953 12.387 11.746 12.463 12.191 11.727 11.966 12.086 12.196 12.308 11.938 11.876 12.252 12.083 12.145 11.904 11.88 12.16 12.011 11.791 12.01 11.942 11.991 11.793 12.114 12.093 11.894 11.822 11.873 11.692 11.931 11.771 11.999 11.808 12.036 11.989 11.588 12.011 11.896 11.231 12.01 12.138 11.955 11.755 11.822 11.915 11.807 12.072 11.855 12.176 12.16 12.293 12.176 12.218 12.371 11.833 11.889 12.18 11.911 12.474 12.103 11.792 12.366 12.082 12.155 11.937 12.158 12.378 12.067 12.143 11.84 11.684 11.981 12.343 11.77 11.741 12.127 11.846 11.959 11.891 11.877 11.957 11.986 12.224 12.029 12.014 12.256 11.952 12.565 12.007 12.051 12.182 12.111 12.091 12.311 11.653 12.201 11.857 11.85 12.358 11.899 11.701 12.419 11.838 11.881 12.28 12.15 12.056 11.805 11.926 12.04 11.932 11.679 11.61 11.938 11.912 11.883 12.017 12.323 12.204 12.128 12.083 11.723 11.691 11.675 11.965 12.116 11.859 11.804 11.981 11.779 11.731 11.933 12.118 11.648 12.051 12.043 11.869 12.208 11.708 11.738 11.852 11.98 11.683 11.996 12.235 11.757 11.938 11.327 11.495 12.328 11.954 12.134 12.03 11.918 12.125 11.884 11.879 11.849 12.089 12.043 12.267 12.033 11.788 11.937 11.966 11.682 11.819 11.86 11.968 11.976 11.937 11.895 11.87 12.037 12.241 11.895 12.276 12.291 12.104 12.4 12.375 12.134 11.917 11.849 11.716 11.752 11.743 11.881 12.097 11.819 11.963 12.233 11.836 11.546 11.893 12.113 11.893 11.772 11.8 11.885 12.039 12.101 12.238 12.097 12.068 12.096 12.382 12.066 12.274 12.211 12.049 11.905 11.933 11.983 11.748 11.804 11.948 12.102 12.092 12.153 11.99 11.978 11.916 12.176 11.796 11.981 12.189 12.204 11.825 12.269 12.007 12.093 11.965 12.177 11.977 11.916 11.856 11.897 11.843 11.825 12.078 11.745 11.756 11.732 11.961 12.094 12.004 11.974 11.87 11.781 12.315 12.42 12.06 11.954 12.069 12.324 12.191 11.968 12.04 12.148 12.107 12.094 11.825 12.116 11.762 12.072 11.974 11.795 12.019 11.934 11.384 11.817 11.777 11.904 11.611 11.804 11.573 11.902 11.822 12.23 12.075 11.851 11.914 11.825 12.305 11.887 11.864 12.062 11.727 12.129 11.821 12.074 12.109 11.974 11.983 11.869 11.951 11.869 12.275 12.151 12.138 12.053 11.799 11.831 12.238 12.208 11.975 12.048 11.934 11.946 11.736 12.056 11.938 12.254 11.763 11.801 11.812 12.188 11.855 11.814 12.067 12.028 11.666 12.326 11.8 12.035 11.784 11.989 11.904 11.578 12.093 11.969 12.233 12.228 11.844 11.921 11.55 11.931 11.926 12.213 11.842 11.735 11.939 11.957 11.782 12.02 11.874 11.862 11.772 12.015 12.007 11.994 11.834 11.684 11.549 11.595 11.836 12.011 12.018 11.952 12.193 12.503 12.298 11.891 11.931 11.892 11.983 11.823 12.327 12.125 12.14 11.925 11.946 12.153 12.134 12.015 12.2 11.684 12.335 12.203 11.844 12.049 11.978 12.065 12.305 11.867 12.008 11.956 11.607 11.635 11.733 11.87 11.969 11.729 11.862 11.814 12.032 11.94 11.911 12.115 11.91 11.898 11.674 12.244 11.75 11.893 11.829 11.905 12.195 12.011 12.221 11.937 11.831 11.963 11.883 12.122 12.075 12.023 12.25 11.984 11.848 11.859 11.777 12.061 12.103 11.803 11.849 12.075 11.794 11.967 11.797 11.966 12.276 11.887 11.781 11.852 11.94 11.889 12.016 11.946 12.145 11.959 12.075 11.993 11.794 12.202 11.901 12.012 11.72 11.866 11.963 12.095 12.185 11.989 11.999 11.982 12.209 12.288 11.694 11.847 11.782 12.0 11.907 11.795 12.031 11.925 12.201 11.985 11.987 11.883 11.795 11.704 11.97 12.043 11.955 12.382 11.975 12.675 11.97 12.007 12.16 12.057 11.828 12.017 11.878 12.051 12.158 11.603 12.031 12.209 11.959 12.407 11.908 11.841 11.645 11.753 12.258 12.118 12.151 12.315 12.107 11.689 11.95 11.752 12.155 12.367 11.968 11.576 11.685 12.348 12.282 12.223 12.45 12.388 12.132 12.096 12.412 11.903 12.119 12.02 12.26 12.088 12.007 11.945 12.148 11.954 12.128 11.956 11.98 150.0400856_MZ Guanine None None None None None None Guanine is one of the five main nucleobases found in the nucleic acids DNA and RNA. Guanine is a derivative of purine, consisting of a fused pyrimidine-imidazole ring system with conjugated double bonds. Being unsaturated, the bicyclic molecule is planar. The guanine nucleoside is called guanosine. The first isolation of guanine was reported in 1844 from the excreta of sea birds, known as guano, which was used as a source of fertilizer. High affinity binding of guanine nucleotides and the ability to hydrolyze bound GTP to GDP are characteristics of an extended family of intracellular proteins. Guanine nucleotide-binding regulatory proteins may be involved in the activation of phospholipases C and A2 by hormones and other ligands. The binding of hormones to receptors that activate phospholipase C is decreased by guanine nucleotides and these hormones also stimulate a high-affinity GTPase activity in cell membranes. Effects of hormones on phospholipase C activity in cell-free preparations are dependent on the presence of guanine nucleotides. Hypoxanthine-guanine phosphoribosyltransferase (HPRT, EC 2.4.2.8) is a purine salvage enzyme that catalyses the conversion of hypoxanthine and guanine to their respective mononucleotides. Partial deficiency of this enzyme can result in the overproduction of uric acid leading to a severe form of gout, whilst a virtual absence of HPRT activity causes the Lesch-Nyhan syndrome which is characterised by hyperuricaemia, mental retardation, choreoathetosis and compulsive self-mutilation. Peroxynitrite induces DNA base damage predominantly at guanine (G) and 8-oxoguanine (8-oxoG) nucleobases via oxidation reactions. G and 8-oxoG are the most reactive bases toward Peroxynitrite and possibly the major contributors to peroxynitrite-derived genotoxic and mutagenic lesions. The neutral G radical, reacts with NO2 to yield 8-nitroguanine and 5-nitro-4-guanidinohydantoin. (PMID: 16352449, 2435586, 2838362, 1487231). 2-Amino-1,7-dihydro-6H-Purin-6-one; 2-Amino-1,9-dihydro-6H-purin-6-one; 2-Amino-1,9-dihydro-purin-6-one; 2-Amino-3,7-dihydro-6H-purin-6-one; 2-Amino-6-hydroxy-1H-purine; 2-Amino-6-hydroxypurine; 2-Amino-6-purinol; 2-Amino-Hypoxanthine; 2-Aminohypoxanthine; 6-Hydroxy-2-aminopurine; C.I. Natural White 1; CI Natural white 1; Dew Pearl; GUA; GUN; Guanin; Guanine; Guanine enol; Mearlmaid; Mearlmaid AA; Natural White 1; Natural pearl essence; Naturon; Pathocidin; Pearl Essence; Stella Polaris None None None 12.892 12.405 12.374 12.019 12.471 12.685 12.278 12.734 12.317 11.996 11.676 12.201 12.908 12.782 12.508 12.755 12.37 12.226 12.332 12.137 12.645 12.131 12.364 11.806 11.78 12.701 12.241 12.256 12.139 12.199 12.369 12.247 11.018 12.295 12.713 12.414 12.509 12.425 12.657 12.824 12.256 12.428 12.473 12.761 12.188 12.238 10.839 12.5 12.738 12.596 12.305 11.491 11.704 12.545 12.3 12.431 12.477 12.709 12.1 12.612 12.068 11.931 11.724 12.422 12.67 12.388 12.671 12.087 12.305 12.641 12.243 12.331 11.448 12.07 11.842 12.088 11.22 11.947 12.367 12.172 12.942 12.73 12.358 12.366 12.219 11.635 12.693 12.199 12.241 11.78 12.323 12.104 12.313 12.306 11.755 11.402 11.265 11.841 12.435 11.604 12.558 11.712 12.727 13.02 11.808 12.359 11.228 12.625 12.26 12.6 12.34 12.224 12.294 12.004 12.512 12.205 11.935 12.771 12.213 12.689 12.237 11.969 12.121 12.176 12.021 12.421 12.496 12.848 11.939 12.074 11.725 12.184 11.85 12.49 12.587 12.46 12.608 12.118 12.142 11.598 12.694 12.542 12.58 12.376 11.698 11.489 11.212 11.934 12.305 12.396 11.639 11.244 12.416 12.442 12.188 12.228 12.594 12.344 12.233 11.859 12.725 12.035 12.849 12.84 12.176 11.807 12.412 12.148 10.875 12.517 12.279 12.827 12.841 12.73 12.405 12.198 12.295 12.516 12.282 12.59 12.534 12.289 12.237 12.149 12.478 11.949 12.283 12.573 12.47 12.605 12.495 12.485 12.496 12.016 12.493 12.571 12.476 11.955 12.226 11.901 12.363 12.277 12.553 12.739 11.464 12.513 12.302 12.467 12.29 12.419 12.494 12.506 12.533 11.228 11.326 12.398 12.441 12.653 12.493 12.564 12.531 12.491 12.438 10.956 12.475 12.466 12.49 12.359 11.235 11.524 12.436 11.535 12.364 11.901 12.44 12.613 12.446 12.267 12.836 11.508 12.244 12.522 11.347 11.459 12.45 12.476 12.314 11.867 12.661 12.441 12.808 11.169 12.958 12.707 12.537 12.073 11.261 12.304 11.357 12.146 12.512 11.568 12.273 11.78 12.295 12.368 12.376 12.207 12.601 11.438 12.526 12.182 12.547 12.365 12.248 12.235 12.512 12.477 12.287 12.209 11.8 11.92 11.985 12.641 12.427 12.86 12.557 12.623 12.311 12.112 12.545 12.469 10.877 12.617 12.469 12.404 11.595 13.038 12.017 12.29 12.701 12.55 12.571 12.434 12.481 12.507 12.474 12.076 12.02 12.381 12.578 12.498 12.426 12.178 12.126 12.526 12.61 12.419 12.45 12.558 12.327 12.473 12.128 12.137 11.292 12.252 12.787 12.539 12.337 12.092 12.977 12.934 11.309 12.609 10.928 11.177 12.407 12.812 12.186 12.332 12.684 11.71 11.843 12.099 12.457 11.337 11.842 11.488 12.928 12.325 12.471 12.535 12.37 12.242 11.65 12.423 12.286 11.186 11.852 12.674 12.45 11.889 12.004 12.149 12.22 12.432 12.464 12.673 11.302 12.452 12.43 12.42 12.119 12.407 12.228 12.563 11.272 12.41 12.242 12.653 12.565 12.31 12.593 12.838 11.276 12.261 12.624 12.355 12.307 12.231 12.059 11.748 12.318 11.828 12.236 12.158 12.623 12.213 12.929 12.667 12.655 11.982 11.792 12.524 12.434 11.996 12.545 12.394 12.031 11.8 14.016 12.532 11.835 12.352 11.845 12.438 12.549 12.005 12.272 12.708 12.719 12.254 12.192 11.27 12.281 12.532 11.798 12.174 12.17 11.951 12.333 11.977 11.949 12.339 12.229 12.426 11.091 11.594 12.456 12.559 11.671 12.392 11.651 11.59 12.309 12.196 12.479 11.707 12.343 12.004 11.887 12.375 12.158 12.429 11.766 11.994 12.254 12.216 11.986 12.157 12.536 12.216 12.421 12.274 13.069 12.571 12.491 11.832 12.248 12.459 12.425 12.327 12.564 12.95 11.21 11.459 12.44 12.338 12.603 12.36 12.409 12.334 12.639 12.379 12.563 11.538 12.482 12.384 12.502 12.547 12.282 11.256 12.175 11.461 11.632 11.634 11.887 12.608 11.917 12.09 11.7 11.662 11.922 12.229 12.599 12.464 12.364 12.386 12.687 12.55 12.729 12.321 11.403 11.257 12.165 12.647 12.077 12.451 12.508 12.645 12.629 12.093 12.552 12.352 12.648 12.66 12.7 12.266 12.169 12.423 12.634 12.626 12.188 12.571 12.612 12.4 12.517 12.311 12.375 12.609 12.748 12.44 12.317 12.51 12.535 12.259 12.162 12.403 12.446 12.774 12.256 12.302 12.41 12.25 11.218 12.622 12.755 11.375 12.595 12.048 12.139 12.358 12.456 12.295 11.718 12.134 13.831 12.912 12.37 12.65 12.954 11.653 12.715 12.25 12.478 12.048 11.901 12.816 12.009 11.14 12.201 12.9 12.68 12.495 11.977 12.395 12.54 12.362 12.914 12.471 12.426 12.693 12.877 12.72 12.297 12.726 12.479 12.522 12.721 12.656 12.487 12.436 12.677 11.874 12.331 11.455 12.704 12.576 151.0260914_MZ Xanthine Un 1.0 None None None None Xanthine is a purine base found in most body tissues and fluids, certain plants, and some urinary calculi. It is an intermediate in the degradation of adenosine monophosphate to uric acid, being formed by oxidation of hypoxanthine. The methylated xanthine compounds caffeine, theobromine, and theophylline and their derivatives are used in medicine for their bronchodilator effects. (Dorland, 28th ed.). C5H4N4O2, 6,8-Dihydroxypurine None None None 16.662 16.387 16.18 17.06 17.154 16.819 17.206 17.071 16.31 16.583 16.677 16.617 17.021 17.193 17.391 17.378 16.451 16.544 16.636 16.877 17.697 16.236 17.173 16.307 16.432 16.466 16.206 17.147 16.466 15.912 16.496 16.276 15.837 16.108 16.742 16.236 16.467 17.237 16.187 17.348 16.051 16.6 15.946 16.93 15.69 15.676 15.868 16.565 17.08 17.011 16.463 16.625 16.16 16.266 15.988 17.619 16.689 16.794 16.802 16.487 17.399 16.276 16.508 17.101 17.276 16.82 16.919 16.508 16.233 16.776 16.76 16.434 15.746 16.183 17.241 16.323 15.16 15.482 15.759 16.3 17.457 17.083 16.37 15.911 16.406 15.965 16.896 16.591 16.678 16.983 16.729 16.188 16.587 16.06 16.287 16.405 15.941 15.592 16.508 15.989 17.178 16.342 16.971 19.388 16.003 15.418 15.314 17.783 16.241 16.537 16.613 15.838 16.718 16.295 17.287 16.95 16.641 17.444 16.685 17.496 16.532 16.578 17.561 17.082 16.897 18.909 18.631 16.268 16.725 16.269 16.855 16.035 16.029 16.778 16.915 16.823 15.688 18.752 18.945 15.696 16.455 17.108 17.1 16.478 17.02 15.969 16.495 16.312 16.239 17.171 16.366 16.775 16.639 16.419 16.161 16.651 17.463 16.465 16.381 16.543 16.838 17.381 16.052 15.83 16.812 16.027 17.54 16.398 15.821 16.195 16.799 17.274 17.183 17.056 16.772 17.05 15.977 16.726 16.094 16.86 16.888 16.91 16.742 16.58 16.768 16.82 16.606 16.897 16.257 16.975 16.147 16.079 16.38 17.075 16.435 16.567 16.403 16.521 17.161 16.877 16.439 16.632 16.95 17.1 16.324 16.396 16.771 16.935 17.183 16.36 16.842 17.006 16.62 16.363 16.645 16.201 16.218 17.27 16.523 16.835 19.113 19.375 17.591 16.322 16.993 17.165 18.587 18.584 16.918 16.131 16.9 16.651 17.307 16.184 15.827 17.845 16.122 16.221 16.854 16.305 15.628 16.942 16.21 16.013 16.625 17.027 17.361 16.402 16.029 16.821 16.429 17.478 16.682 16.722 17.155 16.105 16.411 16.981 16.474 17.426 16.952 16.334 17.487 16.111 16.709 16.813 16.944 17.302 17.46 16.705 16.543 16.681 17.267 16.04 17.368 16.22 17.472 16.938 15.966 16.888 17.082 16.073 17.103 17.101 17.353 17.18 16.923 17.11 16.718 16.543 17.185 16.279 15.597 16.973 16.56 17.118 16.503 16.293 16.461 16.446 18.26 15.947 16.404 16.805 16.181 16.455 16.675 16.367 16.319 16.937 17.069 17.191 17.069 16.379 16.167 16.827 16.802 17.192 16.943 17.217 16.735 17.168 17.207 16.127 16.379 16.568 17.227 16.528 16.356 17.133 17.343 16.952 16.689 16.889 16.114 16.065 17.762 15.578 17.01 17.401 17.555 16.474 16.23 16.066 16.193 16.637 16.435 16.173 16.797 17.085 16.231 16.01 16.202 16.501 15.808 15.963 16.066 16.256 16.433 17.154 17.032 16.347 16.494 16.489 16.059 16.638 17.131 17.051 16.563 16.521 16.577 16.298 16.201 16.731 17.341 16.154 16.085 16.767 16.453 16.32 17.244 16.673 16.351 17.796 16.445 16.883 16.808 16.615 16.28 16.424 17.304 16.246 17.121 16.353 17.039 16.583 17.462 16.67 17.301 16.496 16.811 16.369 16.139 17.452 16.882 17.078 17.102 17.033 16.549 16.056 16.66 16.928 16.178 16.835 16.527 15.971 16.867 17.161 16.242 17.286 16.437 16.614 16.264 16.651 16.345 16.19 15.864 16.05 16.631 16.895 16.585 16.537 15.904 16.659 16.236 16.191 16.089 16.358 16.723 16.371 16.841 16.746 15.612 15.345 17.281 16.032 16.967 16.439 16.284 15.597 15.122 16.612 16.558 16.211 17.408 17.515 17.281 16.967 16.616 17.085 17.661 16.543 17.108 16.86 18.611 17.499 16.189 16.723 17.02 16.548 16.778 16.41 16.593 16.944 16.656 17.101 16.722 16.738 16.631 16.968 16.874 16.289 16.849 16.992 16.718 16.064 17.176 17.196 16.496 17.042 16.524 16.733 16.337 15.679 15.709 16.83 16.109 16.604 16.429 16.036 15.608 16.089 15.835 16.46 16.735 16.911 16.656 16.641 16.626 16.521 16.435 16.16 17.103 16.711 16.679 17.591 15.954 16.831 15.992 16.832 16.568 16.767 17.004 15.911 16.536 16.48 16.647 16.311 16.095 16.339 16.446 17.826 16.733 17.235 17.241 17.329 17.59 16.793 16.34 15.931 17.677 16.053 16.26 16.327 17.141 16.36 16.043 16.414 16.501 17.345 17.095 16.554 16.697 16.296 15.847 16.811 16.246 16.151 17.379 17.593 16.82 16.172 16.691 16.182 15.685 16.087 14.91 16.273 15.858 15.583 15.725 15.846 16.495 16.024 15.49 16.549 17.489 17.228 16.597 16.026 15.93 16.505 17.341 16.551 15.897 16.812 17.047 16.539 17.294 16.461 16.334 17.222 16.583 16.859 16.697 16.194 16.238 16.203 16.657 17.099 16.262 16.429 16.699 16.191 16.573 16.264 17.674 16.217 152.0022218_MZ 3-Sulfinoalanine Un 1.0 None None None None C3H7NO4S None None None 14.977 13.207 13.406 14.277 13.393 13.43 14.126 13.109 13.468 15.244 14.286 14.202 14.055 13.077 14.405 13.836 14.419 13.766 14.138 14.328 13.357 14.415 14.625 14.566 14.386 15.313 14.794 12.953 14.082 13.681 13.836 13.82 14.177 13.638 14.05 14.231 13.795 14.102 14.297 14.259 14.022 13.507 13.462 13.271 14.128 13.817 13.728 14.283 13.477 13.606 13.897 14.399 14.299 13.632 14.316 15.622 13.379 14.035 13.725 13.466 13.582 13.737 14.518 14.524 14.123 14.513 14.26 14.425 13.61 13.773 14.642 13.754 13.508 13.506 14.083 13.568 13.83 14.511 13.448 14.355 13.629 14.325 14.504 14.115 13.791 14.09 14.103 14.035 13.889 13.976 13.866 14.025 14.5 14.063 12.939 14.319 15.572 13.421 13.915 15.209 13.413 13.639 13.534 13.424 14.76 13.292 13.29 13.604 13.715 14.364 13.518 13.566 14.818 14.135 13.173 13.327 13.355 13.177 14.136 13.059 14.665 14.889 13.481 13.887 14.357 13.257 13.544 14.346 14.848 14.633 14.79 14.376 15.125 14.444 13.513 13.977 13.581 14.203 13.624 13.696 14.134 13.242 14.088 14.087 15.06 13.936 13.315 14.224 14.561 13.279 12.949 14.078 13.012 13.068 13.757 14.195 13.2 14.51 14.088 14.634 14.402 14.392 13.441 13.242 14.849 15.035 14.489 14.153 13.634 13.725 13.778 14.325 14.402 13.748 13.808 13.724 13.946 14.395 14.137 14.088 13.643 14.319 13.585 13.181 13.998 14.293 13.537 14.064 14.199 12.987 13.915 14.21 14.167 13.642 13.378 14.132 14.253 14.286 13.936 14.398 14.881 13.548 14.167 13.945 14.595 14.391 13.313 13.121 14.833 13.277 13.927 14.158 13.739 16.462 14.186 15.198 14.499 15.872 13.634 13.636 13.382 13.634 13.452 13.326 13.203 13.066 13.148 13.093 13.908 14.017 13.406 13.412 14.376 13.933 13.895 13.549 13.534 13.661 14.949 13.598 13.945 14.065 15.042 14.801 13.477 14.016 14.203 14.35 14.238 14.15 13.998 14.576 15.189 13.192 13.335 14.271 13.546 14.72 14.05 14.199 14.587 14.617 12.953 13.89 14.065 13.658 12.987 14.094 13.176 14.205 14.702 13.749 13.64 14.26 13.229 14.412 12.599 13.481 13.353 14.67 15.028 14.82 14.086 15.134 15.27 14.62 14.286 13.879 14.551 13.872 12.929 14.325 14.934 12.791 13.553 12.763 15.475 13.89 13.38 14.638 14.226 13.374 13.389 13.433 13.765 13.714 13.916 14.157 14.116 13.703 13.206 13.215 14.187 14.839 14.072 13.655 13.812 13.856 14.001 13.218 13.451 13.831 13.423 13.355 13.846 13.256 13.208 13.387 13.103 14.006 13.932 13.485 14.492 14.236 15.679 13.268 13.677 14.013 13.787 13.886 13.628 13.971 13.7 14.087 14.607 14.336 14.614 15.159 15.384 13.831 14.006 14.26 12.989 14.266 14.508 13.475 14.664 14.863 14.55 14.521 13.491 14.179 13.728 13.653 14.215 14.056 14.112 14.04 16.272 14.87 14.367 13.173 14.646 14.881 13.612 14.033 13.59 14.162 13.918 13.957 12.946 14.538 13.092 14.021 13.644 13.154 14.056 13.503 13.143 13.109 13.414 13.954 14.1 14.118 13.491 14.091 14.084 13.163 13.704 14.726 13.818 14.222 14.494 14.125 13.952 14.068 13.384 14.326 12.896 13.982 14.322 13.731 13.5 13.546 13.482 13.791 14.178 14.361 14.105 13.68 13.431 14.922 14.198 13.686 14.275 13.319 14.031 13.593 13.725 13.932 14.108 14.416 14.374 14.48 14.427 13.273 14.062 14.404 14.108 14.411 14.012 14.387 13.428 14.1 14.089 14.452 13.302 14.048 14.59 15.86 14.866 14.832 14.034 14.239 13.697 13.981 13.298 14.18 15.154 13.819 13.852 14.559 14.202 14.845 13.457 13.19 14.464 14.48 13.391 13.823 14.643 13.543 14.099 13.561 14.997 14.775 14.001 14.109 13.8 13.489 13.997 13.746 14.021 12.999 14.068 16.318 13.815 13.393 14.063 15.076 13.825 14.241 13.064 14.21 13.819 15.149 13.827 14.144 14.074 13.958 13.943 13.505 13.985 13.829 13.757 13.477 13.581 13.18 13.667 13.761 13.806 14.218 14.588 13.332 13.206 13.855 14.073 12.927 13.967 13.587 14.277 13.837 13.154 13.465 14.285 13.883 13.696 14.189 14.575 13.723 14.108 15.481 13.321 14.52 13.695 14.589 13.667 13.668 13.81 13.971 13.048 13.191 14.213 14.321 13.97 14.068 13.784 13.497 13.242 13.075 13.009 13.712 14.594 13.946 16.338 13.477 13.905 14.194 14.791 14.109 14.043 13.735 13.974 13.962 14.999 14.301 13.358 14.488 14.177 13.989 14.076 13.904 13.694 13.613 13.114 14.753 13.46 14.429 13.729 14.173 13.436 13.31 12.826 14.402 14.457 13.365 13.521 12.426 12.715 13.873 13.774 14.458 14.082 13.792 14.112 13.578 13.498 14.055 13.929 13.979 13.767 13.965 13.656 14.422 14.694 13.785 14.342 14.917 152.0351000_MZ 3-Hydroxyanthranilic acid Un 1.0 None None None None C7H7NO3 None None None 12.987 12.481 12.395 13.019 13.246 12.648 13.083 13.197 12.616 13.079 12.78 12.825 12.978 13.089 13.254 13.234 12.776 12.503 12.544 12.876 13.207 12.727 13.214 12.53 12.638 12.866 12.552 13.056 12.665 12.436 12.508 12.335 12.404 12.426 12.727 12.583 12.8 13.142 12.798 13.29 12.669 12.946 12.566 12.898 12.701 12.282 12.626 12.495 12.897 13.077 12.64 12.528 12.408 12.565 12.494 13.543 12.764 12.893 12.86 12.79 13.215 12.679 12.714 12.877 12.974 12.704 12.933 12.866 12.545 12.899 12.999 12.556 12.322 12.422 12.967 12.639 12.232 12.164 12.522 12.44 13.389 12.978 12.821 12.485 12.733 12.569 12.903 12.704 13.001 12.876 12.736 12.64 12.787 12.476 12.416 12.6 12.492 12.267 12.646 12.707 13.084 12.505 13.025 14.281 12.541 12.399 12.409 13.399 12.754 12.961 12.582 12.195 12.829 12.603 13.369 13.007 12.543 13.058 12.897 13.234 12.711 12.813 13.517 12.914 12.852 13.905 14.15 12.273 12.491 12.652 12.729 12.464 12.466 13.051 12.819 12.836 12.53 14.023 14.201 12.574 12.663 13.0 13.229 12.724 12.952 12.659 12.74 12.426 12.754 13.097 12.723 13.003 12.829 12.9 12.606 12.929 12.999 12.677 12.763 12.835 12.86 13.054 12.565 12.268 12.906 12.561 13.009 12.728 12.387 12.509 12.888 13.041 13.093 13.076 12.82 13.018 12.407 12.802 12.577 12.802 12.618 12.925 12.875 12.655 12.937 12.796 12.508 12.87 12.751 13.015 12.465 12.471 12.724 12.832 12.744 12.727 12.669 12.743 12.78 12.894 12.883 12.875 12.871 12.905 12.693 12.71 12.886 12.77 13.053 12.472 12.754 12.861 12.79 12.515 12.642 12.627 12.432 13.141 12.749 12.828 14.075 14.316 13.204 12.457 13.086 12.844 13.998 14.213 12.712 12.476 13.213 12.788 12.888 12.43 12.374 13.329 12.495 12.578 12.959 12.865 12.454 13.056 12.708 12.549 12.806 13.13 13.189 12.689 12.682 12.964 12.757 13.114 12.859 12.772 13.062 12.303 12.397 12.891 12.592 13.074 12.77 12.656 13.166 12.594 13.148 12.613 13.0 12.932 13.338 12.73 12.78 12.907 13.148 12.629 13.197 12.748 13.276 12.994 12.417 12.808 13.132 12.814 12.887 13.138 12.969 13.107 12.986 12.851 12.774 12.801 13.104 12.478 12.579 12.857 12.827 12.908 12.644 12.577 12.729 12.74 13.608 12.717 12.825 12.768 12.666 12.757 12.656 12.565 12.47 12.779 12.843 13.095 12.899 12.867 12.683 12.891 13.007 13.414 12.924 13.18 12.743 13.043 12.845 12.51 12.664 12.703 12.92 12.849 12.745 13.164 13.157 12.907 12.658 12.894 12.684 12.303 13.397 12.689 12.979 13.046 13.099 12.663 12.573 12.524 12.61 12.653 12.718 12.67 13.029 12.835 12.442 12.573 12.405 12.659 12.464 12.517 12.695 12.733 12.863 13.108 12.942 12.631 12.697 12.637 12.304 12.859 12.975 12.849 12.764 12.62 12.6 12.685 12.316 12.807 13.203 12.555 12.577 12.662 12.446 12.526 12.968 12.886 12.743 13.201 12.78 12.777 12.624 12.98 12.573 12.514 13.033 12.715 13.015 12.632 12.817 12.632 13.104 12.763 13.169 12.704 12.872 12.6 12.706 13.18 12.943 13.012 12.965 12.93 12.656 12.399 13.009 12.792 12.6 12.967 12.806 12.726 13.026 13.178 12.703 13.162 12.87 12.704 12.511 12.793 12.422 12.485 12.373 12.583 12.645 12.83 12.721 12.694 12.414 12.957 12.549 12.607 12.567 12.616 12.899 12.627 12.872 12.905 12.316 12.284 13.058 12.629 12.884 12.801 12.668 12.401 12.322 13.076 12.848 12.824 13.034 13.029 13.192 12.848 12.735 12.952 13.391 12.696 12.921 12.906 13.768 12.973 12.938 12.792 12.804 12.733 12.894 12.689 12.949 13.027 12.779 13.029 12.826 12.952 12.926 12.999 12.779 12.699 12.893 12.802 12.942 12.544 13.129 13.019 12.662 13.022 12.652 12.826 12.656 12.331 12.287 12.871 12.484 12.592 12.706 12.632 12.49 12.54 12.469 12.808 12.798 12.772 12.652 12.554 12.763 12.728 12.71 12.677 13.034 12.841 12.687 13.355 12.591 12.772 12.478 12.961 12.706 12.798 12.826 12.579 12.802 12.707 12.766 12.601 12.591 12.556 12.709 13.2 12.826 13.085 12.945 13.024 13.129 12.906 12.589 12.448 13.398 12.414 12.513 12.803 12.923 12.588 12.332 12.802 12.706 13.084 13.046 12.707 12.866 12.542 12.448 12.788 12.741 12.538 13.265 13.25 12.683 12.687 12.77 12.486 12.448 12.656 12.564 12.397 12.286 12.448 12.63 12.522 12.854 12.468 12.317 12.654 13.078 13.019 12.571 12.419 12.119 12.7 13.172 12.71 12.316 12.761 12.95 12.636 13.056 12.591 12.537 12.963 12.907 12.702 12.794 12.715 12.711 12.746 12.786 13.067 12.64 12.539 12.742 12.542 12.602 12.509 13.367 12.691 152.0714000_MZ Dopamine Un 1.0 None None None None Dopamine is a member of the catecholamine (Neurotransmitters) family in the brain, and is a precursor to epinephrine (adrenaline) and norepinephrine (noradrenaline). Dopamine is synthesized in the body (mainly by nervous tissue and adrenal glands) first by the hydration of the amino acid tyrosine to DOPA by tyrosine hydroxylase and then by the decarboxylation of DOPA by aromatic-L-amino-acid decarboxylase. Dopamine is a major transmitter in the extrapyramidal system of the brain, and important in regulating movement. A family of receptors (Dopamine receptors) mediates its action. --PubChem. C8H11NO2 None None None 10.84 10.93 10.59 10.793 11.012 11.143 10.793 10.975 10.663 10.856 10.923 10.611 11.101 11.022 10.806 10.989 11.125 10.698 10.854 10.874 11.062 11.047 10.918 11.173 11.022 11.079 10.998 11.092 11.218 10.732 10.886 10.828 10.693 10.695 10.991 10.921 11.003 11.243 10.947 11.33 10.817 10.997 10.852 10.884 11.111 10.956 10.82 10.782 11.027 10.922 10.772 10.841 11.01 10.883 10.926 11.057 10.778 10.83 10.755 11.081 10.958 10.855 10.975 10.744 11.385 10.898 10.834 11.112 10.502 10.63 10.814 10.751 10.806 10.624 10.851 10.823 10.906 10.945 11.026 11.146 11.0 11.25 10.585 10.657 10.834 11.034 10.878 10.951 10.823 10.913 10.977 10.721 11.112 11.033 11.012 11.063 11.073 10.588 10.884 11.094 10.97 10.848 11.051 11.085 10.791 11.009 10.887 10.948 10.829 10.885 10.587 11.456 10.976 10.692 10.77 10.846 10.708 10.774 10.935 11.081 10.727 10.862 10.983 10.937 10.838 11.043 10.922 10.786 10.983 10.684 10.821 11.08 10.684 10.887 10.845 10.853 11.057 11.305 11.433 10.982 10.964 11.273 11.114 11.005 11.305 11.176 11.042 10.882 10.941 10.785 11.042 11.163 10.976 10.868 10.972 10.859 10.784 11.094 10.728 10.753 11.232 11.293 10.914 10.867 10.862 10.84 11.032 10.804 10.814 10.92 11.002 11.058 11.149 10.773 10.961 10.949 10.897 10.88 11.273 10.965 10.934 10.638 10.73 10.626 10.827 11.279 10.831 10.798 10.94 10.72 10.725 11.012 11.162 10.996 11.148 10.885 11.157 10.884 11.301 10.818 10.972 10.81 10.79 10.751 11.262 10.843 10.784 10.857 11.147 10.662 10.653 11.14 10.897 11.142 11.228 10.782 10.827 11.076 11.016 10.857 11.239 11.228 10.776 10.942 10.963 10.872 11.152 11.16 11.123 10.794 10.754 10.786 10.942 10.792 10.844 10.786 10.833 10.854 10.776 11.238 10.747 10.916 10.689 10.905 10.682 10.757 10.984 11.127 11.009 10.755 10.881 10.89 10.964 10.889 10.964 11.039 10.939 10.904 11.236 11.064 10.965 10.907 10.841 10.783 11.0 10.784 10.836 11.204 11.144 10.52 10.867 10.894 10.932 10.933 10.615 10.928 10.672 10.847 10.891 10.981 11.111 10.809 11.357 10.992 10.716 11.524 10.652 11.549 10.917 10.904 10.84 10.915 10.521 10.794 10.704 10.937 10.794 10.937 10.977 10.842 10.703 10.707 10.796 10.886 11.055 11.024 10.935 10.701 10.767 10.817 11.022 10.735 11.217 10.976 11.264 10.98 10.978 10.645 11.1 10.89 10.798 10.878 11.866 11.107 10.58 10.652 11.181 10.986 10.994 10.552 11.3 11.129 10.854 10.839 11.013 10.731 11.064 10.855 10.687 10.806 11.037 10.711 10.889 10.861 10.96 10.736 10.934 10.975 11.034 10.929 11.673 10.636 10.919 10.576 10.775 10.443 10.982 10.735 11.067 11.107 10.892 10.848 10.686 11.104 10.636 10.882 10.791 10.828 10.968 10.959 11.074 11.269 10.768 11.048 10.969 10.746 11.088 10.998 11.054 10.69 10.855 10.793 10.912 10.846 11.088 10.713 10.703 10.732 10.758 11.153 10.838 10.914 11.155 11.052 10.855 10.692 10.927 10.797 10.972 11.137 10.815 10.869 10.878 10.791 10.887 10.89 10.966 10.987 10.646 10.88 11.022 10.918 10.908 10.688 10.893 10.338 10.984 10.734 11.329 10.916 10.825 10.764 11.089 10.844 10.859 10.963 11.093 10.749 10.914 10.829 10.797 10.685 10.939 10.518 10.873 10.788 10.877 10.776 10.854 10.81 11.162 10.999 10.95 10.718 10.351 10.518 11.341 11.29 10.643 11.07 10.846 10.576 10.998 10.846 10.815 10.997 10.739 11.114 10.889 11.032 10.959 10.591 10.668 10.742 10.973 10.973 11.01 11.167 11.114 10.885 10.977 10.806 10.587 10.853 10.791 11.117 10.679 10.676 10.969 10.707 10.896 11.02 10.988 10.987 10.997 10.666 10.873 10.759 10.622 11.233 10.78 10.844 10.764 10.69 10.858 11.138 11.004 11.072 10.94 10.819 10.881 11.139 11.007 11.117 11.219 10.734 11.239 10.87 11.046 10.828 10.718 11.081 11.083 10.546 10.91 10.872 10.722 10.845 10.636 11.061 11.03 10.694 10.764 11.196 11.078 10.596 10.944 11.062 10.668 10.79 10.869 11.249 10.749 10.9 10.989 10.955 11.127 10.741 10.916 10.993 10.986 10.918 10.916 10.922 10.833 10.909 10.669 10.809 10.82 10.978 10.735 10.623 11.083 10.885 10.899 10.767 11.298 10.861 11.0 10.898 10.686 10.882 10.51 10.703 11.202 10.951 10.972 11.044 11.166 10.871 10.933 10.741 11.196 11.206 10.964 11.072 11.08 11.074 10.918 10.647 10.734 11.199 11.022 10.946 11.071 11.206 10.935 10.867 10.943 10.871 11.008 11.282 11.21 11.067 11.042 11.246 11.127 10.903 11.094 11.432 11.015 10.59 10.912 10.809 10.966 10.769 10.875 11.222 154.0621843_MZ L-Histidine Un 1.0 None None None None Histidine is an alpha-amino acid with an imidazole functional group. It is one of the 22 proteinogenic amino acids. Histidine was first isolated by German physician Albrecht Kossel in 1896. Histidine is an essential amino acid in humans and other mammals. It was initially thought that it was only essential for infants, but longer-term studies established that it is also essential for adults. Infants four to six months old require 33 mg/kg of histidine. It is not clear how adults make small amounts of histidine, and dietary sources probably account for most of the histidine in the body. Histidine is a precursor for histamine and carnosine biosynthesis. Inborn errors of histidine metabolism exist and are marked by increased histidine levels in the blood. Elevated blood histidine is accompanied by a wide range of symptoms, from mental and physical retardation to poor intellectual functioning, emotional instability, tremor, ataxia and psychosis. Histidine and other imidazole compounds have anti-oxidant, anti-inflammatory and anti-secretory properties (PMID: 9605177). The efficacy of L-histidine in protecting inflamed tissue is attributed to the capacity of the imidazole ring to scavenge reactive oxygen species (ROS) generated by cells during acute inflammatory response (PMID: 9605177). Histidine, when administered in therapeutic quantities is able to inhibit cytokines and growth factors involved in cell and tissue damage (US patent 6150392). Histidine in medical therapies has its most promising trials in rheumatoid arthritis where up to 4.5 g daily have been used effectively in severely affected patients. Arthritis patients have been found to have low serum histidine levels, apparently because of very rapid removal of histidine from their blood (PMID: 1079527). Other patients besides arthritis patients that have been found to be low in serum histidine are those with chronic renal failure. Urinary levels of histidine are reduced in pediatric patients with pneumonia. (PMID: 2084459). Asthma patients exhibit increased serum levels of histidine over normal controls (PMID: 23517038). Serum histidine levels are lower and are negatively associated with inflammation and oxidative stress in obese women (PMID: 23361591). Histidine supplementation has been shown to reduce insulin resistance, reduce BMI and fat mass and suppress inflammation and oxidative stress in obese women with metabolic syndrome. Histidine appears to suppress pro-inflammatory cytokine expression, possibly via the NF-B pathway, in adipocytes (PMID: 23361591). Low plasma concentrations of histidine are associated with protein-energy wasting, inflammation, oxidative stress, and greater mortality in chronic kidney disease patients (PMID: 18541578). Histidine may have many other possible functions because it is the precursor of the ubiquitous neurohormone-neurotransmitter histamine. Histidine increases histamine in the blood and probably in the brain. Low blood histamine with low serum histidine occurs in rheumatoid arthritis patients. Low blood histamine also occurs in some manic, schizophrenic, high copper and hyperactive groups of psychiatric patients. Histidine is a useful therapy in all patients with low histamine levels. (http://www.dcnutrition.com ). C6H9N3O2 None None None 16.157 16.329 16.558 16.638 16.397 16.2 16.308 16.286 16.669 16.542 16.614 16.541 17.219 16.852 16.867 16.881 16.776 16.819 16.58 16.944 16.764 16.711 16.582 16.935 17.048 16.903 16.553 16.584 16.388 15.934 17.107 16.857 16.68 16.638 16.504 16.736 17.092 16.666 16.757 16.343 16.692 16.228 17.042 16.876 16.645 16.698 16.157 16.589 16.568 16.546 16.977 16.543 16.663 16.729 16.496 16.25 16.495 16.936 16.865 16.812 16.363 16.4 16.725 17.02 16.626 16.681 16.289 16.849 16.919 16.59 16.436 16.756 16.741 16.964 16.735 16.708 16.227 17.025 16.355 16.439 16.623 16.699 16.67 16.936 16.433 16.624 16.567 16.247 16.333 16.25 16.477 16.53 16.01 16.834 16.098 16.551 16.336 16.094 16.612 16.613 16.364 16.704 16.441 16.235 16.856 16.816 16.794 16.63 16.853 17.013 17.338 16.312 16.888 16.486 16.749 16.32 16.914 17.197 16.658 16.873 16.713 16.807 16.325 17.463 17.183 16.702 16.741 16.947 16.942 16.837 16.537 16.589 16.515 16.979 16.502 16.602 16.637 16.358 16.689 17.089 16.957 16.663 16.191 16.642 16.327 16.203 16.127 16.769 16.821 16.43 16.341 15.923 16.508 16.732 16.252 16.534 16.755 16.565 16.709 16.785 17.051 16.652 16.864 16.643 16.325 16.575 16.815 16.482 16.469 16.393 16.576 17.114 16.903 16.623 17.168 16.266 17.023 16.522 16.295 16.739 16.268 16.665 16.649 16.378 16.567 16.26 17.108 16.355 16.244 16.058 17.346 16.693 16.32 16.201 16.149 16.181 16.527 16.32 16.369 16.303 16.377 16.416 16.319 16.394 16.474 16.217 16.932 16.77 16.624 16.828 17.216 16.812 16.463 16.787 16.585 16.897 16.508 16.565 16.784 16.757 16.792 16.779 16.573 16.299 16.347 16.552 16.572 16.554 16.718 16.443 16.285 16.327 16.562 16.468 16.938 15.938 16.338 16.278 16.549 16.402 16.563 16.564 16.679 16.3 16.673 16.396 16.524 16.22 16.11 16.939 16.4 16.436 16.394 16.862 16.555 16.867 16.509 16.567 16.233 16.333 16.734 16.374 16.627 16.723 16.494 16.651 16.762 17.237 16.807 16.677 16.488 16.715 16.509 17.263 16.488 16.553 16.681 17.002 17.213 16.722 16.836 16.747 16.417 16.718 16.735 16.796 16.574 16.532 16.37 16.855 16.589 16.898 16.281 16.819 16.85 16.673 16.618 16.789 16.798 16.686 16.676 16.492 16.417 16.867 16.903 16.547 16.6 16.31 16.752 16.939 16.37 16.645 16.313 16.529 16.321 16.557 16.552 16.645 16.483 16.288 16.631 16.468 16.357 16.578 16.286 16.897 16.672 16.557 16.588 16.197 16.951 16.967 16.824 17.052 16.913 16.373 16.617 16.458 16.642 17.031 17.01 16.758 16.614 16.966 16.799 16.814 16.997 16.816 16.592 16.579 16.954 16.759 16.597 16.626 16.623 16.941 16.977 16.544 15.69 16.461 17.058 16.395 16.593 16.475 16.933 16.578 16.748 16.499 16.546 16.323 16.682 16.619 16.485 16.425 16.507 16.878 16.5 16.868 16.706 17.08 16.702 16.769 16.64 16.959 16.494 16.759 16.918 16.438 16.537 16.173 16.309 16.11 16.515 16.122 16.254 16.423 16.88 16.122 17.07 16.962 16.956 16.601 15.942 16.342 15.898 16.335 16.815 16.563 16.45 16.753 16.334 16.657 16.051 16.706 16.547 16.605 16.519 16.517 15.896 17.048 16.647 16.329 16.585 16.454 16.881 16.374 16.539 16.521 16.991 16.661 16.834 16.765 16.791 16.967 16.948 17.067 16.278 15.891 16.606 16.385 16.482 16.32 16.681 16.739 16.596 16.805 16.583 16.18 16.637 16.886 16.69 16.589 16.711 16.461 16.507 16.291 16.846 16.874 16.8 16.689 16.939 16.809 16.367 16.587 16.761 16.769 16.959 16.712 16.783 16.924 16.397 16.603 16.862 16.795 16.602 16.606 16.321 16.507 16.553 17.011 16.616 16.315 16.532 16.347 16.522 16.369 16.296 17.223 16.659 16.709 16.669 16.712 16.51 16.76 16.304 16.609 16.945 16.661 16.506 16.669 16.428 16.13 16.825 16.288 16.675 16.758 16.812 16.69 16.992 16.437 16.906 16.722 16.496 16.318 16.81 16.724 16.479 16.715 16.582 16.501 16.694 16.415 16.726 16.903 16.966 16.687 17.053 17.051 16.578 16.85 17.205 16.738 16.634 16.516 16.628 16.706 16.357 16.12 16.506 16.262 16.498 16.613 16.51 16.526 16.637 16.949 16.705 16.969 16.788 17.093 16.492 16.351 16.452 16.924 16.651 17.031 16.497 16.327 16.719 16.455 16.798 16.709 17.171 16.609 16.841 16.895 16.028 17.058 16.175 16.689 16.706 16.676 16.843 16.683 16.528 16.721 16.753 16.53 16.527 16.596 16.618 16.987 16.778 16.673 16.828 16.776 16.529 16.656 16.629 16.944 16.999 16.811 16.943 16.662 16.847 16.15 16.472 16.873 17.067 16.72 17.109 16.643 16.84 16.636 16.772 15.929 16.692 16.708 155.0101120_MZ Orotate Un 1.0 None None None None C5H4N2O4 None None None 10.334 10.614 10.608 11.128 10.605 10.791 10.794 11.135 10.89 10.918 11.038 10.617 11.035 11.342 10.745 10.874 10.565 10.191 10.427 10.578 10.99 10.781 10.567 10.557 10.909 11.112 10.549 10.867 10.727 10.44 10.661 10.488 10.862 10.595 10.931 10.411 10.647 11.727 10.991 11.36 10.74 10.699 10.902 11.054 10.395 10.638 10.234 10.741 10.787 10.749 10.604 10.691 10.078 10.758 10.709 10.917 10.67 10.861 11.177 11.02 11.104 11.009 11.129 10.933 11.238 10.591 10.841 10.985 10.645 10.713 11.257 10.671 10.327 10.605 10.574 10.411 10.262 10.171 10.75 10.515 11.266 10.888 10.433 10.401 10.402 10.464 10.971 10.658 10.861 10.699 10.917 10.437 10.615 10.935 10.313 10.728 11.073 10.358 10.737 10.788 11.031 10.964 10.861 11.188 10.758 10.572 10.895 11.503 10.774 10.682 10.796 10.375 10.459 10.339 10.915 10.375 10.09 10.316 10.722 11.486 10.577 10.577 11.046 10.791 10.55 10.858 10.745 10.54 10.898 10.083 10.621 10.938 10.541 11.019 10.835 10.607 10.895 10.643 10.724 10.197 10.836 11.07 10.461 10.882 10.568 10.724 10.549 10.629 10.631 10.062 10.406 10.738 10.739 10.885 10.448 10.373 11.133 10.645 10.535 10.925 10.901 11.017 10.804 10.568 10.848 10.444 10.592 10.405 10.12 10.618 11.019 11.082 10.834 10.932 10.892 10.346 10.147 10.712 10.825 11.073 10.563 10.443 10.595 10.502 10.869 11.066 10.223 10.96 10.745 11.032 10.898 10.782 10.732 10.923 10.612 10.816 10.6 10.774 10.952 10.785 11.024 10.94 10.89 10.963 10.699 11.085 10.918 10.788 10.729 10.242 10.752 11.143 10.661 11.097 10.503 10.532 10.555 11.181 10.753 10.974 10.657 10.993 10.647 11.142 10.858 11.14 11.108 11.052 10.878 10.538 10.387 10.385 10.835 10.28 10.407 10.531 10.663 10.745 11.383 11.18 10.376 10.936 10.576 10.497 10.472 10.675 10.64 10.926 10.783 10.878 10.462 10.959 10.778 11.289 11.19 10.825 10.522 10.997 10.741 11.069 10.778 10.292 10.854 10.803 10.89 10.817 10.889 10.604 11.054 10.573 10.784 10.562 10.643 10.366 10.782 10.273 11.34 10.874 10.586 10.634 11.042 10.624 10.562 10.518 10.925 11.27 11.107 10.976 10.534 10.673 10.71 10.608 10.422 10.602 10.291 10.775 11.091 11.076 10.928 11.016 10.184 10.052 10.363 10.533 10.603 10.437 10.712 10.742 10.464 10.343 10.665 10.696 10.427 11.048 11.162 10.721 10.669 10.654 10.974 10.621 10.807 11.014 10.714 10.657 10.382 10.536 10.597 11.14 10.619 10.166 11.063 10.86 10.451 10.724 11.123 10.275 11.144 10.088 10.568 11.0 11.626 10.244 10.57 10.415 10.981 10.669 10.833 10.457 10.834 10.482 10.749 10.467 10.328 10.91 10.66 10.529 11.029 10.653 10.694 10.898 10.668 10.733 10.779 10.775 11.093 10.82 10.628 10.675 11.004 10.513 10.622 10.907 10.805 11.037 11.053 10.509 10.591 11.13 10.867 10.913 10.754 10.786 10.905 10.86 10.476 10.568 10.803 10.402 10.614 10.44 10.703 10.426 11.136 10.66 10.759 10.602 11.164 10.936 11.116 10.958 10.679 10.989 10.567 10.797 10.474 10.706 10.767 11.024 10.527 10.614 10.192 10.607 10.349 10.592 10.639 10.962 10.801 11.354 10.794 10.869 10.797 10.548 10.815 10.82 10.459 10.837 10.693 10.575 10.748 10.472 10.934 10.638 11.041 10.76 10.793 10.66 10.311 10.166 10.931 11.036 10.688 10.488 10.436 10.395 10.621 10.692 10.848 10.859 10.421 10.415 10.409 10.81 10.798 11.055 10.681 10.832 10.801 10.654 10.74 11.127 11.18 10.475 10.417 10.579 10.913 10.768 10.944 10.75 10.641 10.693 11.028 11.117 10.65 10.713 10.37 11.017 10.803 10.607 10.315 10.644 11.066 10.819 11.021 10.632 10.638 10.986 10.706 10.439 10.943 11.388 10.516 11.321 10.469 10.493 10.464 10.913 10.978 11.192 11.049 11.038 10.265 10.421 10.321 10.636 10.838 10.757 10.93 10.356 10.879 10.618 10.724 10.858 11.142 10.643 10.646 10.891 10.425 10.711 10.672 10.739 10.806 10.728 10.525 11.246 10.919 10.601 10.749 10.946 10.216 10.96 10.759 10.558 10.304 11.082 10.875 10.79 10.866 10.862 10.705 10.449 11.171 10.934 10.439 10.799 10.818 10.998 10.571 10.822 10.554 10.808 10.484 10.473 10.887 10.816 10.954 11.019 10.92 10.468 10.531 10.922 10.905 10.474 10.113 10.988 10.865 10.875 10.139 10.562 10.462 10.923 13.721 10.408 10.652 10.712 10.672 10.188 10.864 11.272 10.477 10.475 10.309 10.808 10.617 10.815 10.441 10.797 10.847 10.325 11.145 10.511 10.652 11.099 10.838 10.863 10.772 10.86 10.984 10.657 11.021 11.401 10.956 10.255 10.523 10.118 10.806 10.2 11.039 11.143 155.0462603_MZ Imidazolelactic acid Un 1.0 None None None None Imidazolelactic acid is the component of normal human urine. (PMID: 5856262). histidine loading causes an increase in the excretion of imidazolelactic acid. (PMID: 6021220). During pregnancy the values for imidazolelactic acid in urine is increased 3-fold. An interaction of allergic reactions and anomalies in the metabolism of the sex hormones are considered to form the basis of the pregnancy-specific illnesses that were studied. (PMID: 5789877). Urinary excretion of imidazolelactic acid is also an indication for folic acid and vitamin B12 deficiency. (PMID: 4645251). C6H8N2O3, 5-Hydroxymethyl-4-methyluracil, 4-Imidazolone-5-propionic acid None None None 11.932 12.349 11.752 12.248 11.749 12.184 12.793 11.888 12.417 11.606 12.119 12.052 12.186 12.054 12.043 12.274 12.19 12.103 12.254 12.368 12.084 12.203 12.166 12.403 12.149 12.457 11.385 12.852 11.561 11.858 12.475 12.367 11.81 12.317 11.759 12.296 12.402 12.439 12.173 12.202 11.773 12.251 12.649 12.941 12.206 11.863 11.36 12.057 11.881 12.032 12.09 11.476 12.006 12.167 12.385 11.619 13.279 12.211 12.723 13.026 12.207 12.298 12.246 12.438 12.335 11.872 12.03 12.36 12.44 12.492 12.419 12.823 12.862 12.279 12.321 12.314 12.383 12.763 12.663 11.979 12.815 12.196 11.628 11.969 11.795 12.317 13.241 11.748 12.014 11.8 11.877 12.132 11.789 12.275 12.915 11.983 11.88 11.977 12.567 12.206 12.006 12.775 12.061 12.057 12.168 12.532 12.628 12.022 12.405 12.196 12.615 13.679 11.992 12.07 11.944 13.28 11.744 13.348 12.019 12.348 11.74 11.948 12.687 12.689 12.409 11.39 11.392 11.665 11.868 11.781 11.75 11.471 11.166 12.238 12.695 12.321 13.559 11.048 11.261 12.016 12.117 12.193 11.645 12.282 11.514 11.993 11.901 11.777 11.611 12.514 11.775 11.421 12.795 12.887 12.088 11.533 11.989 11.991 11.808 11.911 12.337 12.236 12.304 12.835 11.841 11.767 11.792 11.762 11.992 12.287 12.252 12.305 12.2 12.242 12.384 12.388 12.064 11.665 11.913 12.129 11.504 11.745 11.869 11.869 11.828 11.651 12.249 12.05 11.684 11.843 12.508 12.685 12.318 12.112 11.626 11.808 11.477 11.783 11.739 11.891 11.735 12.532 11.804 11.635 11.861 11.977 12.136 11.898 11.931 12.669 12.398 12.39 12.635 12.29 11.907 11.8 11.648 11.982 12.356 12.624 11.15 11.319 11.743 12.165 12.282 11.94 11.601 11.528 12.175 12.038 11.895 11.927 11.686 12.231 12.519 12.069 11.905 12.244 11.899 12.004 11.849 12.104 11.705 11.63 12.054 12.258 11.955 12.018 11.773 12.037 12.368 11.947 11.995 12.583 12.14 11.963 11.728 11.449 11.898 11.243 11.842 11.613 13.103 12.127 11.996 12.699 11.976 11.507 12.463 11.765 11.467 12.382 12.598 12.366 12.037 11.649 12.988 12.584 13.077 11.841 12.133 12.149 11.778 11.578 11.693 12.634 12.182 11.835 11.75 11.878 12.216 12.539 12.227 12.626 12.736 12.169 12.227 12.524 12.133 12.306 11.42 11.915 11.859 12.681 12.346 12.065 12.713 11.634 12.247 12.353 12.329 12.342 11.714 12.34 12.195 12.84 12.91 12.796 12.295 12.356 12.705 12.511 11.668 12.132 12.254 12.333 11.972 12.518 12.547 10.915 12.566 12.372 12.776 11.776 11.921 12.028 11.632 12.632 11.793 12.162 11.725 11.987 12.09 12.387 12.101 11.797 11.996 11.696 11.907 12.2 12.153 12.247 12.42 12.139 12.084 12.655 12.192 11.743 11.514 11.995 12.238 11.94 11.858 11.727 12.13 12.832 11.91 13.37 12.073 11.741 12.178 12.119 11.852 11.848 12.416 11.946 11.834 11.783 12.038 12.143 11.716 11.777 12.293 12.051 12.347 11.901 11.9 12.176 12.241 12.035 11.69 11.393 12.483 12.421 12.008 11.94 12.125 11.766 12.093 12.482 11.905 12.423 11.737 11.564 11.751 12.181 11.922 12.365 12.442 12.35 11.966 12.221 11.84 12.061 12.07 12.725 11.941 11.887 12.703 12.749 12.804 12.166 12.185 11.727 12.379 12.096 12.191 12.119 12.166 12.352 12.777 12.7 12.327 12.17 12.233 12.706 11.298 11.319 11.533 11.496 11.848 11.743 12.406 12.428 11.881 12.847 12.508 11.812 11.797 12.179 12.367 11.415 11.944 12.126 11.855 11.446 12.323 12.006 12.087 12.342 11.908 11.822 11.644 11.809 11.875 12.035 12.373 12.056 12.919 12.843 11.423 12.013 11.776 12.222 11.94 11.865 11.91 12.275 11.637 12.185 12.268 12.181 11.64 13.212 12.814 12.021 11.978 11.491 12.028 12.161 12.419 11.854 12.136 11.868 11.666 12.262 11.998 12.087 11.78 12.231 12.133 11.854 12.103 11.674 12.869 12.355 12.438 12.1 12.362 12.456 12.144 12.095 12.143 11.882 12.06 12.009 11.946 12.262 11.882 11.753 12.009 11.855 11.862 12.433 12.696 12.783 12.29 12.755 12.497 12.777 12.737 11.396 13.61 11.709 12.256 12.144 11.868 12.145 12.363 12.394 12.302 12.378 12.239 12.151 12.002 12.039 12.588 12.303 12.239 12.355 12.433 11.654 11.817 12.713 13.663 12.517 12.068 12.552 11.983 11.806 12.789 13.362 12.221 13.417 13.026 13.199 12.186 13.571 13.274 13.435 13.854 13.203 13.267 13.855 13.42 14.323 14.228 12.921 13.067 12.45 13.395 13.871 13.237 12.623 13.104 13.537 13.505 13.296 13.296 13.883 11.993 13.401 13.699 13.645 13.402 12.182 12.731 12.889 13.681 13.872 13.879 13.378 13.489 13.135 13.466 12.072 12.237 12.467 158.0604814_MZ Indoleacetaldehyde Un 1.0 None None None None C10H9NO None None None 11.969 12.462 12.323 12.369 13.132 12.437 12.251 12.313 12.394 12.599 12.405 12.221 12.787 12.435 12.412 12.407 12.478 12.531 12.357 12.498 12.759 12.257 12.252 13.644 12.833 12.518 12.704 12.521 12.562 12.269 12.504 12.592 12.259 11.902 12.53 12.353 12.478 12.6 12.414 12.59 12.271 12.144 12.234 12.862 12.502 12.614 12.512 12.118 12.567 12.4 12.697 12.68 12.431 12.481 12.371 12.397 11.934 12.543 12.577 12.712 12.753 12.65 12.333 12.108 13.255 12.416 12.608 12.79 12.274 12.221 12.662 12.506 13.434 12.334 12.705 12.341 12.368 12.245 12.475 12.6 12.635 12.821 12.097 12.069 12.067 12.551 12.565 12.377 12.273 12.238 12.12 12.22 12.509 12.467 14.006 12.396 12.567 11.967 12.356 12.48 12.627 12.194 12.576 12.339 12.345 12.567 12.619 12.411 12.459 12.465 12.434 13.943 12.374 12.17 12.369 12.337 11.845 12.522 12.277 12.812 12.111 12.285 12.377 12.52 12.521 12.524 12.99 12.021 12.564 11.916 12.356 12.489 12.051 12.396 12.392 12.498 12.772 12.731 12.964 12.386 12.677 12.95 12.563 12.468 12.566 12.683 12.543 12.421 12.143 12.224 12.532 12.85 12.581 12.717 12.509 12.235 12.467 12.552 12.294 12.427 13.325 12.757 12.772 12.643 12.612 12.162 12.459 12.241 12.24 12.555 12.324 12.824 12.637 12.17 12.636 12.66 12.21 12.095 12.514 13.118 12.665 12.246 12.28 12.296 12.268 12.775 12.238 12.286 12.418 12.318 12.387 12.348 13.033 12.566 12.506 12.378 12.714 12.624 13.374 11.976 12.518 12.123 12.361 12.312 12.602 12.369 12.461 12.223 12.262 12.116 12.207 12.731 12.361 12.633 12.695 12.297 12.091 12.96 12.445 12.557 12.612 12.719 11.979 12.278 12.5 12.373 12.801 12.862 12.486 12.046 12.45 12.426 12.515 12.365 12.016 12.144 12.348 12.069 12.778 12.836 12.227 12.236 12.399 12.423 12.406 12.491 12.572 12.516 12.678 12.236 12.812 12.628 12.549 12.831 12.786 12.6 12.345 12.471 12.85 12.495 12.536 12.153 12.596 12.352 12.293 12.286 12.293 12.885 12.628 12.04 12.574 12.144 12.29 12.383 12.46 12.303 12.538 12.528 12.452 12.284 12.587 12.823 12.601 12.954 12.172 13.894 12.356 13.878 12.473 12.366 12.415 12.656 12.182 12.896 11.95 12.507 12.408 12.747 12.686 12.529 12.248 12.248 12.317 12.166 12.52 12.633 12.659 12.378 12.418 12.99 12.618 12.739 12.462 12.459 12.693 12.658 12.578 12.149 12.991 12.563 12.189 12.73 13.126 12.596 12.155 11.982 13.238 12.774 12.501 12.347 12.902 12.619 12.348 12.744 12.897 12.448 12.844 12.383 12.337 12.84 12.64 11.947 12.293 12.402 12.666 12.313 12.475 12.48 12.382 12.459 13.718 11.752 12.368 11.888 11.844 11.862 12.489 12.316 13.008 12.73 12.22 12.216 12.205 12.637 12.224 12.356 12.225 12.467 12.686 12.442 13.475 12.922 12.486 12.468 12.426 12.312 12.313 12.643 12.776 12.431 12.325 12.197 12.381 12.371 12.692 12.23 12.235 12.395 12.102 12.875 12.183 12.306 12.643 12.361 12.328 12.243 12.787 12.462 12.569 12.663 12.47 12.481 12.501 12.371 12.567 12.318 12.623 12.395 12.214 12.684 13.162 12.503 12.576 12.379 12.589 11.893 12.539 12.539 13.348 12.77 12.558 12.205 13.296 12.31 12.362 12.335 13.225 12.19 12.882 12.207 12.293 11.97 12.455 11.667 12.45 12.428 12.287 12.13 12.43 12.507 12.927 12.428 12.455 12.066 11.862 12.26 13.521 12.796 11.911 12.376 12.299 12.353 12.593 12.588 12.558 12.724 12.316 13.072 12.423 12.279 12.595 12.159 12.101 12.029 12.363 12.472 12.543 12.676 13.243 13.115 12.532 12.448 12.29 12.285 12.422 12.711 12.39 12.313 12.335 12.187 12.469 12.209 12.647 13.4 12.745 11.844 12.581 12.01 11.955 13.023 12.264 12.492 12.152 12.252 12.114 12.859 12.192 12.778 12.568 12.262 12.438 12.47 12.288 12.505 13.929 12.378 13.678 12.37 12.483 12.036 12.618 12.908 12.711 11.926 12.395 12.282 12.444 12.345 12.305 12.706 12.591 12.254 12.221 12.643 12.681 12.139 12.586 12.575 12.39 12.756 12.58 12.252 12.21 12.778 12.472 12.281 12.644 12.323 12.13 12.43 12.694 12.063 12.313 12.346 12.513 12.668 12.523 12.485 12.125 12.5 12.286 12.189 12.549 12.632 12.421 12.448 13.134 12.443 12.252 12.465 12.157 12.372 12.326 12.294 12.471 12.684 11.95 12.472 12.3 12.547 12.483 12.094 12.799 12.476 12.496 12.605 12.647 12.729 12.407 12.148 12.401 12.844 12.627 12.703 12.416 12.703 12.269 12.289 12.746 12.506 12.428 12.893 12.775 12.597 12.412 12.926 12.721 12.428 12.528 12.944 12.628 12.151 12.453 12.2 12.322 12.055 12.741 13.543 159.0300131_MZ Oxoadipic acid Un 1.0 None None None None 2-Oxoadipic acid is produced from lysine in the cytosol of cells via the saccharopine and the pipecolic acid pathways. Catabolites of hydroxylysine and tryptophan enter these pathways as 2-aminoadipic- -semialdehyde and 2-oxoadipate, respectively. In the matrix of mitochondria, 2-oxoadipate is decarboxylated to glutaryl-CoA by the 2-oxoadipate dehydrogenase complex and then converted to acetyl-CoA. 2-Oxoadipic aciduria is an in-born error of metabolism of lysine, tryptophan, and hydroxylysine, in which abnormal quantities of 2-aminoadipic acid are found in body fluids along with 2-oxoadipic acid. Patients with 2-Oxoadipic acidemias are mentally retarded with hypotonia or seizures. 2-Oxoadipic Aciduria can occur in patients with Kearns-Sayre Syndrome, a progressive disorder with onset prior to 20 years of age in which multiple organ systems are affected, including progressive external ophthalmoplegia, retinopathy, and the age of onset, and these are associated classically with abnormalities in cardiac conduction, cerebellar signs, and elevated cerebrospinal fluid protein. (PMID: 10655159, 16183823, 11083877). C6H8O5, 3-Oxoadipic acid None None None 12.346 12.525 12.478 12.66 12.506 12.326 12.458 12.404 12.143 12.623 12.577 12.531 12.556 12.452 12.372 12.472 12.583 12.57 12.371 12.488 12.629 12.41 12.167 12.372 12.71 12.658 12.884 12.243 12.816 12.292 12.509 12.491 12.518 12.69 12.469 12.372 12.358 12.355 12.455 12.617 12.618 12.242 12.421 12.441 12.518 12.268 12.298 12.468 12.623 12.387 12.538 12.716 12.262 12.49 12.441 12.42 12.435 12.305 12.384 12.378 12.341 12.648 12.508 12.402 12.928 13.219 12.327 12.693 12.214 12.39 12.554 12.503 12.417 12.386 12.221 12.549 12.355 12.526 12.385 12.79 12.688 12.772 12.388 12.18 12.2 12.399 12.416 12.063 12.365 12.297 12.357 12.364 12.754 12.382 12.107 12.435 12.411 12.299 12.474 12.342 12.503 12.341 12.729 12.582 12.386 12.423 12.371 12.374 12.42 12.346 12.542 12.192 12.591 12.133 12.509 12.523 12.395 11.779 12.606 12.588 12.517 12.54 12.156 12.172 12.338 12.557 12.434 12.332 12.534 12.32 12.285 12.606 12.512 12.524 12.548 12.448 12.636 12.76 12.714 12.248 12.657 12.723 12.455 12.604 12.531 12.672 12.598 12.445 12.24 12.287 12.518 12.827 12.378 12.415 12.387 12.18 12.363 12.284 12.444 12.414 12.622 12.764 12.652 12.335 12.628 12.256 12.79 12.192 12.163 12.687 12.406 12.63 12.744 12.176 12.533 12.581 12.283 11.909 12.379 12.42 12.54 12.354 12.198 12.407 12.625 12.365 12.265 12.339 12.422 12.504 12.213 12.285 12.482 12.449 12.739 12.491 12.595 12.63 12.424 12.208 12.441 12.254 12.542 12.525 12.696 12.469 12.373 12.564 12.359 12.286 12.269 12.612 11.954 12.997 12.407 12.604 12.521 12.493 12.53 12.469 12.354 12.221 12.359 12.971 12.355 12.298 12.399 12.359 12.5 12.265 12.266 12.356 12.382 12.357 12.297 12.162 12.359 12.607 12.668 12.582 12.885 12.409 12.412 12.475 12.385 12.368 12.431 12.441 12.378 12.324 12.36 12.567 12.408 12.488 12.433 12.657 12.283 12.564 12.635 12.265 12.513 12.325 12.298 12.336 12.391 12.512 12.458 12.719 12.467 12.148 12.645 12.188 12.461 12.565 12.542 12.231 12.338 12.184 12.332 12.472 12.822 12.597 12.486 12.563 12.472 12.815 12.057 12.649 12.653 12.277 12.29 12.452 11.943 12.366 12.262 12.226 12.504 12.561 12.661 12.465 12.226 12.42 12.24 12.404 12.452 12.536 12.632 12.311 12.528 12.426 12.601 12.216 12.803 12.66 12.588 12.442 12.584 12.415 12.479 12.516 12.362 12.358 12.61 12.614 12.168 12.528 12.376 12.862 12.338 12.394 12.748 12.762 12.629 12.71 12.7 12.463 12.45 12.569 12.501 12.657 12.433 12.254 12.571 12.401 12.775 12.859 12.418 12.416 12.549 12.403 12.346 11.801 12.514 11.767 12.422 11.904 12.275 12.32 12.693 12.523 12.278 12.094 12.159 12.403 12.349 12.234 12.304 12.029 12.647 12.385 12.5 12.56 12.517 12.615 12.342 12.481 12.921 12.671 12.565 12.419 12.427 12.697 12.456 12.49 12.605 12.631 12.233 12.498 12.118 12.345 12.258 12.236 12.641 12.222 12.271 12.134 12.622 12.388 12.414 12.671 12.47 12.362 12.5 12.836 12.532 12.436 12.358 12.595 12.419 12.702 12.612 12.589 12.524 12.522 12.569 12.324 12.587 12.577 12.624 12.521 12.469 12.33 12.488 12.267 12.292 12.502 12.42 12.533 12.551 12.123 12.598 12.269 12.62 11.566 12.484 12.437 12.464 12.195 12.415 12.79 12.649 12.481 12.475 12.473 12.121 12.148 12.385 12.691 12.274 12.477 12.606 12.429 12.439 12.54 12.341 12.547 12.438 12.656 12.522 12.165 12.518 12.406 12.374 12.342 12.601 12.496 12.441 12.191 12.347 12.395 12.644 12.289 12.123 12.2 12.508 12.656 12.248 12.377 12.228 12.518 12.522 12.438 12.588 12.045 12.543 12.116 12.279 12.335 11.732 12.926 12.215 12.317 12.197 12.429 12.353 12.469 12.748 12.758 12.562 12.354 12.386 12.261 12.409 12.411 12.418 12.407 12.423 12.297 12.375 12.213 12.506 12.64 12.553 11.948 12.455 12.355 12.29 12.449 12.225 12.468 12.559 12.23 12.347 12.348 12.641 12.085 12.642 12.468 12.269 12.625 12.573 12.183 12.34 12.448 12.309 12.321 12.899 12.259 12.258 12.439 12.561 12.477 12.211 12.415 12.44 12.633 12.419 12.554 12.107 12.53 12.496 12.321 12.838 12.501 12.625 12.278 12.849 12.241 12.611 12.528 12.47 12.321 12.436 12.382 12.647 12.504 12.013 12.543 12.365 12.373 12.485 12.476 12.492 12.429 12.471 12.522 12.59 12.655 12.303 12.441 12.32 12.741 12.502 12.511 12.563 12.616 12.129 12.336 12.507 12.528 12.585 12.965 12.768 12.714 12.225 12.754 12.696 12.405 12.317 12.896 12.635 12.254 12.52 12.518 12.384 12.052 12.333 12.516 159.1025125_MZ 7-Hydroxyoctanoic acid Un 1.0 None None None None 7-Hydroxyoctanoic acid is a normal metabolite of medium-chain fatty acid oxidation, and is excreted in the urine as 7-hydroxyoctanoyl-beta-D-glucuronide (PMID 8799296), and have been found slightly elevated in the urine of persons with abnormal fatty acid metabolism (PMID 2094705). C8H16O3, Hydroxyoctanoic acid, 3-Hydroxyoctanoic acid, (R)-2-Hydroxycaprylic acid, (R)-3-Hydroxyoctanoic acid None None None 11.954 11.526 11.582 11.861 12.103 11.78 11.579 11.329 11.429 12.583 11.794 11.516 11.97 11.455 12.274 11.473 11.734 11.538 11.677 11.789 11.987 11.735 11.523 11.565 11.793 11.676 11.967 11.716 11.91 11.715 11.76 11.924 11.706 11.629 11.717 11.501 11.568 11.572 11.408 11.776 11.724 11.461 11.699 11.717 11.652 11.682 12.276 11.83 11.676 11.834 11.671 12.179 11.591 11.906 11.505 12.401 11.507 11.455 11.902 11.522 11.753 12.106 11.797 11.973 11.93 11.494 11.718 11.75 11.555 11.581 11.764 11.728 11.665 11.545 11.549 11.636 11.376 11.409 11.803 11.788 11.544 11.932 11.801 11.448 11.719 11.734 11.959 11.818 11.488 11.704 11.948 11.766 11.967 11.859 11.854 11.642 11.77 11.559 11.8 11.612 11.875 11.579 11.902 11.656 11.641 11.952 12.161 11.672 11.689 11.511 11.413 11.673 11.503 11.777 11.695 11.651 11.734 11.359 12.028 11.996 11.637 11.64 11.276 11.479 11.551 11.772 11.67 11.914 12.195 11.46 11.817 11.927 11.993 11.647 11.852 11.742 11.746 12.066 11.743 11.868 12.081 11.822 12.031 11.548 11.628 11.664 11.784 11.864 11.451 11.857 11.66 12.223 11.554 11.74 11.888 11.958 12.151 11.726 11.678 11.849 11.673 11.898 11.71 11.631 12.324 11.895 11.822 11.694 11.827 11.892 11.805 11.871 11.808 11.531 11.754 11.5 11.492 11.897 11.515 11.405 11.842 11.504 11.585 11.975 11.743 11.685 11.86 11.584 11.579 11.558 11.4 11.393 11.793 12.079 11.786 11.717 11.826 11.912 11.856 11.762 11.407 11.636 11.509 11.651 11.718 11.565 11.299 13.278 11.499 11.462 11.627 11.71 11.627 11.316 11.908 11.56 11.602 11.647 11.433 11.602 11.857 11.623 11.63 12.053 11.654 11.476 11.471 11.489 11.77 11.714 12.906 11.972 11.851 11.785 11.666 11.829 11.929 11.478 11.785 11.805 11.877 11.446 11.798 11.724 12.066 11.853 11.649 11.897 11.708 11.742 11.643 11.692 11.915 11.857 12.164 11.609 12.152 11.769 11.843 12.028 11.612 11.661 11.7 11.409 11.646 11.572 11.49 12.161 11.306 11.946 11.75 11.621 11.34 11.751 12.275 11.743 11.372 11.683 11.716 11.701 11.746 11.971 11.624 11.888 11.736 11.896 11.674 11.89 11.889 12.073 11.57 11.64 11.639 11.613 11.543 11.563 11.731 11.635 11.766 11.552 11.945 11.571 11.765 11.53 11.745 11.708 11.736 11.607 11.837 11.766 11.882 11.81 11.52 11.585 11.446 11.462 11.141 11.443 11.491 11.75 11.413 11.438 11.507 11.839 11.923 11.463 11.411 11.893 11.503 12.749 11.795 11.696 11.779 11.914 12.146 11.8 11.78 11.678 11.637 11.798 11.901 12.138 11.665 11.615 11.859 11.564 11.505 11.813 11.68 11.786 11.611 11.565 11.918 11.557 11.852 11.737 11.621 11.401 11.905 11.662 11.821 11.408 11.874 12.065 12.114 11.334 11.712 11.884 11.686 11.831 11.583 11.91 11.891 11.633 11.671 11.839 11.768 11.828 11.971 11.873 11.856 11.67 11.695 11.995 12.079 11.711 11.595 11.423 11.949 11.656 11.734 11.906 11.979 11.433 11.598 11.575 11.802 11.764 11.767 11.517 11.542 11.418 11.757 11.56 11.474 12.03 11.654 11.644 11.314 11.903 11.527 11.835 11.916 11.825 11.578 11.586 11.674 11.66 11.618 11.765 11.463 11.618 11.535 11.53 11.43 11.716 11.592 11.834 11.994 11.63 11.384 11.508 11.566 11.479 11.4 11.444 12.122 12.907 11.656 11.914 11.934 11.557 11.693 11.429 11.73 11.661 11.707 11.899 11.956 11.748 11.564 11.866 11.656 11.793 12.007 12.103 11.525 11.882 11.648 11.519 11.658 11.42 12.072 11.981 11.24 11.842 11.621 11.39 11.456 11.373 11.627 11.905 11.647 11.667 11.753 11.66 11.632 11.712 11.839 11.658 11.47 11.538 11.905 11.732 11.75 11.316 11.62 12.5 11.844 11.901 11.592 11.754 11.916 11.722 12.383 11.806 11.601 11.942 11.909 11.565 11.954 11.832 12.01 11.772 11.66 11.481 11.863 11.79 11.531 11.573 12.182 12.155 11.613 11.827 11.662 11.85 11.523 11.648 11.816 11.954 11.848 11.833 11.953 11.684 11.782 11.416 11.535 11.646 11.751 11.527 11.756 11.674 11.957 11.744 11.88 11.655 12.033 11.613 11.576 11.375 11.734 11.643 11.678 12.01 11.941 12.01 11.596 11.552 11.523 11.583 11.988 11.924 11.866 11.829 11.609 11.702 11.904 11.709 11.883 11.819 11.585 11.47 11.946 11.619 11.421 11.509 11.712 11.423 11.421 11.759 11.986 11.678 11.646 11.702 11.901 11.866 11.844 11.896 11.853 11.501 11.485 11.57 11.583 11.977 11.53 11.659 11.551 11.292 11.899 11.685 11.501 11.845 11.767 11.751 11.582 11.874 11.718 11.622 11.463 11.771 11.544 11.595 11.55 12.15 11.551 11.976 11.624 11.533 160.0401699_MZ 4,6-Dihydroxyquinoline Un 1.0 None None None None 4,6-Dihydroxyquinoline is the product of the conversion of 5-hydroxykynurenamine by the enzyme monoamine oxidase, both metabolites from the 5-hydroxytryptophan metabolism. (PMIDs 7160021, 312499). C9H7NO2, 2-Indolecarboxylic acid, Indole-3-carboxylic acid None None None 12.079 12.399 12.834 12.733 12.639 12.351 12.079 12.124 12.219 12.35 12.441 12.266 12.37 12.142 12.872 12.796 12.707 12.453 13.015 13.31 12.456 12.058 12.269 12.279 12.316 12.385 12.22 12.933 12.775 12.718 12.722 13.658 12.703 12.722 12.292 12.312 12.195 12.425 12.25 12.203 12.152 12.161 12.326 12.407 12.351 12.197 12.63 12.121 12.012 12.155 12.472 13.202 12.856 13.133 12.156 12.175 12.198 12.266 12.321 12.454 12.361 12.351 12.765 12.321 12.7 12.151 12.149 12.373 12.102 12.274 12.789 12.846 12.631 12.31 12.004 12.609 13.285 12.174 12.361 12.514 12.289 12.452 11.873 12.234 12.434 12.258 12.189 12.717 12.197 12.195 12.162 12.033 12.554 12.917 12.61 12.356 12.823 12.749 12.055 12.262 12.365 12.138 12.508 12.275 12.187 12.441 12.46 12.234 12.248 12.181 13.135 12.884 12.197 12.394 12.25 12.362 13.085 12.424 12.296 12.376 11.986 12.216 12.236 12.135 12.305 12.702 13.101 12.705 13.438 11.955 12.196 12.785 12.707 12.171 11.961 12.428 12.454 12.527 13.236 13.516 12.306 12.488 12.917 12.24 12.278 12.46 12.574 12.369 12.243 12.008 12.379 12.563 12.424 12.394 12.626 12.051 12.199 12.291 12.126 12.379 12.24 12.37 12.365 12.48 12.285 12.131 12.034 12.083 12.601 12.187 12.228 12.565 12.457 12.057 12.65 12.607 13.091 12.307 12.308 12.341 12.886 12.845 12.734 12.223 12.718 13.208 13.704 12.222 12.203 12.333 12.229 12.34 13.171 12.876 12.556 13.34 12.593 12.505 12.252 12.366 12.193 12.039 12.05 12.129 12.317 12.34 12.149 12.088 12.261 13.425 12.193 12.237 12.387 12.335 12.665 12.348 12.035 12.097 12.263 12.242 12.312 12.288 12.285 13.084 12.453 12.037 12.316 12.358 12.396 12.024 12.846 12.703 12.357 12.171 12.518 12.298 12.049 12.289 12.27 12.519 12.373 12.238 12.176 12.247 12.795 12.816 12.242 12.305 12.42 12.055 12.385 12.114 12.484 12.434 12.373 12.668 12.616 12.605 12.628 12.64 12.537 12.722 12.269 12.196 12.296 12.153 12.208 13.284 12.312 12.182 12.247 12.414 12.321 14.56 12.825 12.18 12.41 12.282 12.105 12.247 12.244 12.537 12.845 12.143 12.402 12.699 12.318 13.255 12.644 12.9 12.2 13.851 12.735 12.931 12.929 12.568 12.278 12.402 12.447 12.489 12.067 13.809 13.057 12.725 12.522 12.718 13.133 13.101 13.578 12.683 12.521 12.755 12.457 12.333 12.461 12.22 12.268 12.127 12.182 12.408 12.048 12.312 12.657 12.085 12.134 12.302 12.407 12.496 12.364 12.504 12.664 12.401 12.642 12.725 13.261 13.071 12.29 12.138 12.427 12.881 13.748 12.382 12.382 13.275 13.029 12.019 12.075 12.478 12.281 12.528 12.653 12.594 13.724 12.115 12.213 11.995 12.299 13.206 12.475 12.574 12.504 12.448 12.784 13.261 12.102 12.244 13.124 12.192 12.349 12.167 12.179 12.472 12.131 12.292 12.36 12.628 15.582 12.476 12.798 13.443 13.16 12.886 12.926 12.247 12.46 12.956 12.547 13.079 12.216 12.261 12.144 12.058 12.489 12.057 12.238 11.951 12.228 12.152 12.264 12.451 12.266 12.22 12.368 15.702 12.29 12.278 12.087 12.241 12.257 13.526 13.437 12.267 12.764 12.262 12.733 12.277 12.322 12.156 12.578 12.422 12.454 12.388 12.369 12.178 12.164 12.492 12.297 12.168 12.58 12.565 12.169 12.144 12.153 12.103 12.252 12.401 12.034 12.006 12.18 12.041 12.578 12.333 13.963 13.164 11.995 12.217 12.151 12.586 11.896 13.427 13.705 12.095 12.324 12.384 12.263 12.358 12.539 12.499 12.937 12.213 12.28 12.11 12.184 12.332 12.17 13.067 12.385 13.488 12.722 12.329 12.197 12.195 12.092 12.507 12.205 12.408 13.351 12.32 12.281 12.274 12.343 12.193 12.345 12.252 12.397 12.296 12.479 13.029 13.391 12.301 12.687 12.742 12.329 13.384 13.682 12.484 12.129 12.637 12.216 12.256 13.443 13.009 12.989 12.455 12.514 12.153 12.388 13.511 12.282 12.041 13.478 13.604 12.556 13.064 12.322 12.093 12.848 12.938 12.913 12.203 12.616 12.462 12.43 12.331 12.327 12.226 12.132 12.308 12.079 12.343 12.261 12.933 13.594 12.291 12.331 14.235 12.179 12.207 12.23 12.352 12.274 12.202 12.228 13.1 12.771 12.752 13.247 12.902 12.485 12.73 13.361 12.659 12.267 12.367 12.452 12.552 12.811 12.355 12.095 12.395 11.901 12.886 12.701 12.175 12.318 12.303 11.863 12.704 13.061 12.272 12.521 13.292 13.982 12.291 12.301 13.475 12.648 12.431 12.073 12.929 12.898 12.424 12.401 12.709 12.55 12.313 12.204 13.665 13.15 12.383 13.66 12.346 12.504 12.602 12.626 13.287 12.212 12.354 12.313 12.19 12.322 12.737 12.369 12.078 12.377 11.988 12.366 12.557 160.0614417_MZ Aminoadipic acid Un 1.0 None None None None Aminoadipic acid (2-aminoadipate) is a metabolite in the principal biochemical pathway of lysine. It is an intermediate in the metabolism (i.e. breakdown or degradation) of lysine and saccharopine.(Wikipedia). It antagonizes neuroexcitatory activity modulated by the glutamate receptor, N-methyl-D-aspartate; (NMDA). Aminoadipic has also been shown to inhibit the production of kynurenic acid in brain tissue slices (PMID: 8566117). Kynurenic acid is a broad spectrum excitatory amino acid receptor antagonist. Recent studies have shown that aminoadipic acid is elevated in prostate biopsy tissues from prostate cancer patients (PMID: 23737455). Mutations in DHTKD1 (dehydrogenase E1 and transketolase domain-containing protein 1) have been shown to cause human 2-aminoadipic and 2-oxoadipic aciduria via impaired turnover of decarboxylation 2-oxoadipate to glutaryl-CoA, which is the last step in the lysine degradation pathway (PMID: 23141293). Aging, diabetes, sepsis and renal failure are known to catalyze the oxidation of lysyl residues to 2-aminoadipic acid in human skin collagen and potentially other tissues (PMID: 18448817). Proteolytic breakdown of these tissues can lead to the release of free 2-aminoadipic acid. Studies in rats indicate that aminoadipic acid (along with the 3 branched chain amino acid - Leu, Val and Ile) levels are elevated in the pre-diabetic phase and so aminoadipic acid may serve as a predictive biomarker for the development of diabetes. (PMID: 15389298). Long-term hyperglycemia of endothelial cells leads to elevated levels of aminoadipate which is though to be a sign of lysine breakdown through oxidative stress and reactive oxygen species (ROS) (PMID: 21961526). 2-aminoadipate is a potential small-molecule marker of oxidative stress (PMID: 21647514) C6H11NO4 None None None 16.125 14.011 14.83 14.236 14.361 14.695 13.583 14.246 14.329 15.109 15.811 16.592 15.162 15.67 12.711 13.156 13.101 12.995 13.052 13.061 13.002 12.998 12.832 12.921 13.194 13.397 13.59 13.815 14.817 14.592 13.405 13.28 13.077 12.915 12.799 13.646 13.519 13.376 13.071 13.186 12.62 12.813 12.922 13.133 13.927 13.232 13.061 12.486 12.892 13.11 13.522 12.631 13.932 13.158 13.15 12.839 12.449 13.308 12.939 13.265 13.01 12.914 13.367 12.842 12.883 12.796 12.721 13.054 12.87 12.774 12.814 13.03 13.013 13.17 14.384 12.604 12.605 12.796 12.626 12.903 12.696 13.113 12.72 13.651 13.122 12.84 12.987 12.873 12.851 12.736 13.066 13.299 13.128 13.453 13.021 12.777 13.189 13.304 12.863 13.365 12.907 12.889 12.464 13.121 13.211 13.143 13.365 13.171 13.284 13.137 13.385 14.081 12.817 12.719 13.037 12.635 12.817 14.95 12.647 12.861 13.045 13.035 12.626 14.05 13.953 12.758 13.193 13.053 13.867 13.622 13.054 13.187 12.913 13.171 12.726 12.838 13.552 13.735 13.38 14.874 13.247 13.773 13.464 13.357 13.296 12.992 12.763 12.973 13.478 13.301 13.372 13.036 12.929 13.231 12.789 12.979 12.761 13.072 12.874 13.049 12.984 13.158 13.815 12.981 13.005 12.738 12.823 12.826 13.358 13.168 12.948 13.487 13.354 12.953 13.215 13.651 13.387 12.919 13.078 13.006 13.206 13.642 13.264 13.185 13.615 13.816 13.251 13.173 13.646 12.675 13.919 14.633 13.437 13.838 13.537 13.23 13.037 13.332 13.073 13.199 13.344 12.978 13.076 13.324 13.141 13.351 13.864 12.776 13.401 13.693 13.456 13.652 12.899 13.314 13.352 13.295 13.007 13.117 13.656 13.048 12.928 12.795 14.434 13.55 13.586 13.796 13.82 13.766 13.049 12.722 13.204 13.198 13.133 12.777 12.752 13.176 12.829 12.857 13.199 12.894 12.827 13.081 12.678 12.979 13.114 12.941 12.862 12.697 12.681 12.923 13.199 13.083 13.043 13.053 13.137 13.393 12.565 12.917 12.776 12.845 13.011 12.926 13.098 14.177 13.679 12.783 12.373 12.881 13.804 13.424 13.566 13.062 13.235 13.895 12.764 13.026 15.253 14.278 13.919 13.052 13.846 13.422 12.792 13.089 12.91 13.272 13.224 13.514 13.159 13.197 14.09 13.323 13.422 13.812 13.079 13.913 13.215 13.259 13.683 13.682 15.549 13.491 13.479 13.544 13.663 13.231 13.497 13.362 13.212 13.715 14.17 13.604 13.699 13.889 14.023 13.652 13.557 12.834 13.095 13.152 13.194 12.933 12.951 12.808 13.107 12.993 13.02 13.074 13.014 12.596 13.355 13.728 12.793 13.264 13.477 13.375 13.976 13.403 12.812 13.251 12.863 13.351 13.735 13.53 13.674 13.11 13.121 13.376 13.272 13.873 13.844 13.353 14.092 15.186 13.188 13.846 13.87 13.47 13.521 13.102 13.355 12.887 13.951 12.913 13.054 13.849 13.083 13.691 13.081 12.701 13.42 12.774 12.742 13.091 12.989 12.976 13.516 13.474 13.703 13.279 13.41 13.921 14.269 13.257 13.272 12.673 13.528 13.186 12.888 12.67 13.273 12.759 13.066 12.782 13.033 12.989 12.914 12.755 13.341 13.083 13.162 13.297 12.791 12.836 12.543 12.824 13.325 13.011 12.809 13.646 13.153 12.921 13.004 13.159 12.992 13.019 13.069 12.585 13.513 13.026 12.836 12.846 13.002 13.131 13.396 12.864 13.158 12.849 13.201 13.068 13.047 12.844 13.114 13.672 13.411 13.513 12.907 13.107 12.84 13.171 13.317 12.773 13.347 13.772 13.767 13.31 13.51 13.469 12.705 13.159 13.45 12.979 12.94 13.149 14.548 13.215 14.323 12.973 14.19 13.256 13.599 13.624 13.12 13.002 13.995 13.153 14.716 13.999 14.122 15.941 13.897 12.945 13.856 12.939 13.199 14.221 14.863 13.51 13.766 13.677 14.319 13.212 13.443 13.813 13.056 13.21 13.683 13.268 13.262 13.163 13.076 13.254 13.652 13.845 13.518 15.357 12.805 13.075 14.086 14.282 13.622 12.895 13.476 13.37 13.748 13.169 13.162 13.719 14.121 13.321 13.219 13.729 13.598 12.767 12.94 12.838 12.742 13.136 12.994 12.877 12.869 13.183 13.073 13.758 13.424 13.267 13.242 13.676 13.329 13.282 13.769 14.302 13.377 13.043 13.27 13.474 13.432 13.029 13.396 13.115 12.967 13.036 12.951 13.26 13.5 13.698 14.101 13.903 13.221 13.833 13.233 12.948 13.015 14.127 12.669 13.8 14.168 13.021 12.955 13.045 13.759 12.798 13.685 12.261 12.827 13.113 12.317 13.011 12.824 13.12 12.993 12.936 13.185 13.223 13.315 12.883 13.502 13.174 12.613 13.997 14.387 13.581 13.437 13.316 13.594 13.05 13.418 13.3 13.713 13.43 13.599 13.3 13.443 13.396 13.174 13.194 13.808 13.136 14.153 13.832 13.639 13.249 13.559 13.687 13.302 13.58 14.594 14.665 161.0947413_MZ Hydroxy-Lys Un 1.0 None None None None C6H14N2O3 None None None 10.583 10.688 11.016 10.699 10.584 10.69 10.64 10.455 10.458 10.749 10.701 10.532 10.794 10.711 10.538 10.627 10.902 10.928 10.848 10.902 10.893 11.166 10.675 11.043 10.973 11.047 11.289 10.705 10.874 11.097 10.83 11.175 10.721 10.837 10.873 10.754 10.438 11.194 10.492 10.381 10.609 10.557 10.527 10.589 10.642 10.941 10.985 11.175 11.255 11.042 10.883 11.028 10.769 10.997 10.596 10.778 10.51 10.45 10.535 10.498 10.514 10.507 10.8 10.976 10.871 10.98 10.77 10.68 10.912 10.481 10.583 10.99 10.787 10.865 10.772 11.006 10.91 11.469 10.529 11.112 10.467 11.174 11.273 10.92 11.12 10.873 11.009 10.962 10.622 10.863 11.455 11.037 10.934 10.652 10.914 11.123 10.642 10.825 11.05 10.417 10.758 10.887 10.824 11.025 10.773 10.523 10.465 10.589 10.55 10.694 10.745 11.125 10.896 10.885 10.695 10.712 11.347 10.845 10.653 10.777 10.914 10.63 10.727 10.903 10.711 11.125 11.322 11.166 10.962 11.403 11.026 11.046 11.264 10.606 10.666 11.014 10.432 11.745 11.324 10.671 10.99 10.765 10.71 10.816 11.001 10.906 10.833 11.277 10.814 10.547 10.979 10.686 10.457 10.57 10.941 10.708 10.761 10.448 10.791 10.464 10.662 11.124 10.637 10.756 10.725 10.853 11.313 11.119 11.001 10.925 10.914 10.648 10.635 10.512 11.128 10.545 10.874 11.121 10.511 10.639 11.426 10.834 10.683 11.189 10.986 10.834 10.828 10.609 10.756 10.689 10.474 10.626 10.886 10.564 10.817 10.856 11.082 10.812 11.148 10.935 10.336 10.613 10.679 10.873 10.818 10.489 10.576 10.613 10.698 10.69 10.899 10.575 10.474 10.917 10.809 10.95 11.222 10.726 10.597 10.517 11.086 10.753 10.97 10.89 10.59 10.868 10.718 10.714 10.975 11.047 10.614 10.867 10.79 10.969 10.85 10.93 10.704 10.982 10.596 10.746 10.785 10.453 10.754 10.843 10.663 10.579 10.71 10.375 10.709 10.577 10.922 10.751 10.65 10.845 10.591 11.071 11.408 10.887 10.989 11.113 11.079 10.699 10.536 10.875 10.726 10.535 10.525 10.992 10.733 11.072 11.121 10.676 10.524 10.73 10.89 11.041 10.487 10.391 10.843 10.735 10.598 10.717 10.852 10.928 10.887 10.965 10.889 11.034 11.031 10.812 10.972 10.723 10.918 10.479 11.094 10.838 10.89 10.728 10.728 10.527 11.02 11.055 10.912 10.679 10.833 10.96 10.612 10.846 10.961 10.917 10.799 10.625 10.975 10.723 10.526 10.664 10.618 10.933 10.86 10.651 10.78 10.486 10.655 10.887 10.77 10.826 10.831 10.532 10.507 10.936 10.822 10.87 10.84 10.818 10.651 11.243 10.764 10.96 10.919 10.873 10.85 10.614 10.7 10.554 11.021 10.781 10.507 10.763 10.544 10.506 10.813 10.47 10.629 10.405 10.737 10.317 10.613 10.58 10.78 10.694 10.753 10.818 10.945 10.933 10.79 10.709 11.04 10.829 10.774 10.65 11.418 10.905 10.701 10.644 10.699 10.81 10.624 11.249 10.942 11.198 10.952 10.702 10.461 11.116 10.784 10.856 11.236 10.829 10.606 10.534 10.909 10.924 11.015 10.396 10.465 10.76 11.195 10.633 10.88 10.703 10.875 10.425 11.137 10.781 10.741 10.766 10.798 10.518 10.478 11.002 11.032 11.028 11.063 11.065 10.913 10.543 10.713 10.569 10.844 10.402 10.304 10.892 10.954 10.706 10.934 10.631 10.68 10.72 11.007 10.748 10.435 10.455 10.449 10.448 10.41 10.55 10.803 10.374 10.682 10.697 10.91 11.044 10.657 10.815 11.02 10.504 10.735 11.069 11.397 10.957 10.685 10.973 10.83 10.765 10.812 11.037 10.598 11.143 10.739 10.556 10.681 10.914 10.992 11.359 10.97 11.009 10.609 10.589 10.686 10.685 10.847 10.637 10.715 10.729 10.661 10.567 10.828 10.922 11.089 11.184 10.967 10.679 10.885 10.516 10.671 10.417 10.422 10.999 10.683 10.724 10.892 10.564 10.94 11.001 10.941 10.588 10.971 11.041 10.683 10.331 10.669 10.528 10.93 10.871 10.845 10.64 10.908 10.873 10.538 10.647 10.943 10.911 11.065 10.831 10.562 11.014 10.8 11.11 10.718 10.853 10.872 11.174 11.028 10.516 10.968 10.969 10.923 10.423 10.828 10.81 10.607 11.755 10.797 10.842 11.014 10.811 11.294 10.46 10.864 10.538 10.722 10.623 10.542 11.013 10.912 11.144 11.039 10.992 10.665 10.883 10.516 11.043 10.861 10.774 10.997 10.776 11.143 10.635 11.151 10.951 11.121 10.736 10.929 10.641 10.9 10.765 10.997 11.008 10.826 10.538 10.967 10.798 10.737 10.374 10.593 10.784 10.905 10.883 11.534 11.18 10.793 10.728 10.284 10.806 11.328 10.695 10.602 10.601 10.686 10.857 11.033 11.039 10.859 11.165 11.063 10.945 10.558 11.141 10.526 10.781 10.645 11.039 10.791 11.194 10.873 11.413 10.8 10.623 163.0611330_MZ L-Fucose Un 1.0 None None None None Fucose is a hexose deoxy sugar with the chemical formula C6H12O5. L-fucose (6-deoxy-L-galactose) is a monosaccharide that is a common component of many N- and O-linked glycans and glycolipids produced by mammalian cells. It is the fundamental sub-unit of the fucoidan polysaccharide. As a free sugar, L-fucose is normally found at very low levels in mammals. It is unique in that it is the only levorotatory sugar synthesized and utilized by mammals. Fucose polymers are synthesized by fucosyltransferases. All fucosyltransferases utilize a nucleotide-activated form of fucose, GDP-fucose, as a fucose donor in the construction of fucosylated oligosaccharides. The ABO blood group antigens are among the most well known fucosylated glycans. The alpha-1->3 linked core fucose is a suspected carbohydrate antigen for IgE-mediated allergy. Two structural features distinguish fucose from other six-carbon sugars present in mammals: the lack of a hydroxyl group on the carbon at the 6-position (C-6) and the L-configuration. In fucose-containing glycan structures, fucosylated glycans, fucose can exist as a terminal modification or serve as an attachment point for adding other sugars. Fucose is metabolized by an enzyme called alpha-fucosidase. Fucose is secreted in urine when the liver is damaged. Free L-fucose in serum and urine can be used as a marker for cancer, cirrhosis, alcoholic liver disease and gastric ulcers (PMID: 2311216) (PMID: 8488966). Elevated levels of serum fucose have been reported in breast cancer, ovarian cancer, lung cancer, liver cancer, diabetes and cardiovascular disease. It has been shown that feeding rats a diet high in L-fucose induces neuropathy similar to that seen in diabetics. C6H12O5, Rhamnose, 1,5-Anhydrosorbitol, Beta-D-Fucose, L-Rhamnulose, 2-Deoxygalactopyranose None None None 13.836 13.869 13.874 13.367 13.248 13.907 13.494 13.065 13.097 13.457 13.36 12.991 13.076 13.256 14.196 14.446 14.571 14.113 14.342 13.816 13.199 13.066 13.121 12.971 13.101 13.618 14.216 14.181 13.968 13.59 13.949 13.848 13.579 13.735 13.613 13.293 13.243 13.684 13.445 13.615 13.141 13.073 13.293 13.543 13.289 13.021 13.884 14.349 13.675 13.628 14.337 13.663 13.293 13.88 13.385 13.197 13.205 13.367 13.09 13.268 13.198 13.358 14.321 14.261 14.221 13.695 13.812 13.936 13.36 13.177 13.161 13.851 13.841 13.71 13.909 14.239 13.631 13.594 13.165 14.163 13.453 14.57 14.168 13.596 13.465 13.449 13.606 13.895 13.684 13.771 14.054 13.688 13.941 14.093 13.031 13.606 13.658 12.769 13.372 13.352 13.879 13.258 13.31 13.246 13.314 13.615 13.321 12.967 13.387 13.691 13.835 13.085 14.093 13.706 13.864 13.474 13.396 12.604 13.469 13.392 13.116 13.235 13.106 13.293 13.056 13.31 12.848 13.673 13.984 13.742 14.257 13.903 13.933 13.321 13.095 13.218 13.468 13.386 13.053 13.652 13.462 13.376 13.783 14.423 13.304 13.597 14.101 13.839 14.069 13.362 14.177 13.941 13.181 13.132 13.429 13.119 13.088 13.265 13.969 14.05 13.467 13.715 13.751 13.401 13.252 12.935 13.885 13.786 13.486 13.503 13.28 13.583 13.638 13.195 14.271 14.179 14.188 14.544 13.481 13.503 13.687 13.252 13.456 13.197 13.845 13.268 13.502 13.575 13.557 13.463 13.172 13.183 14.047 13.887 13.718 13.738 13.326 13.69 13.028 13.012 13.497 13.559 13.16 13.426 13.436 13.323 12.974 13.495 12.817 13.568 13.273 13.615 13.358 13.599 14.063 14.245 14.079 13.836 13.218 13.214 12.591 12.713 12.825 13.974 13.546 13.736 12.975 12.932 13.073 12.706 13.478 13.472 13.875 13.636 14.232 14.022 13.018 13.41 13.509 13.466 13.929 13.968 14.4 14.062 14.24 14.01 13.578 13.331 13.055 13.339 13.407 13.055 13.221 13.376 13.306 13.819 13.427 13.921 14.09 13.382 13.854 13.452 13.192 13.158 13.025 13.235 12.978 14.638 14.465 13.6 14.2 13.649 13.863 14.184 13.616 13.683 13.174 12.926 12.992 12.787 13.26 13.454 14.44 13.891 14.44 13.661 13.203 13.324 13.506 13.647 13.49 13.524 13.344 13.451 13.925 13.539 13.269 13.555 13.316 13.036 13.598 13.013 13.312 13.772 14.102 14.241 13.767 13.527 13.118 13.703 13.741 13.677 13.428 13.477 13.311 13.217 13.295 13.085 13.08 13.138 13.002 13.015 13.538 13.269 12.86 13.903 13.839 13.354 12.986 12.883 13.783 13.479 14.162 13.724 13.978 13.935 13.176 13.089 14.353 14.418 14.411 14.401 14.545 14.056 14.297 12.831 13.462 13.035 12.976 14.363 13.807 14.224 13.974 12.963 13.114 13.222 13.069 13.124 13.972 13.842 14.086 14.132 13.475 13.665 13.3 13.166 13.794 13.87 13.474 13.435 13.129 13.458 13.064 12.942 13.632 14.03 13.999 13.935 13.829 14.459 13.879 13.198 12.992 13.143 13.343 13.28 14.114 13.85 13.594 13.471 12.996 13.436 13.485 13.145 12.959 12.837 13.319 13.073 13.466 13.441 13.372 12.926 13.41 13.133 12.91 13.303 13.304 13.384 12.837 13.845 12.991 13.783 13.564 13.276 13.388 13.02 13.467 13.382 13.609 13.226 13.34 13.071 13.679 13.81 14.188 13.955 13.376 13.742 13.495 13.382 13.035 13.157 13.102 12.668 13.127 13.174 12.985 13.402 13.142 13.074 13.794 13.614 13.395 14.16 13.686 13.033 13.094 14.017 13.986 14.178 14.097 13.991 13.459 13.642 13.439 13.617 13.369 13.651 13.691 13.296 13.024 12.807 13.181 12.725 14.225 13.705 13.531 13.302 13.159 13.434 13.343 13.35 13.163 13.302 13.069 13.053 14.389 14.014 13.755 13.749 13.561 12.992 13.273 12.855 13.325 12.97 13.126 13.947 13.27 13.434 13.933 13.382 13.534 13.91 14.255 14.028 12.968 13.45 13.233 13.308 14.566 14.206 14.485 14.465 13.615 13.031 13.37 13.845 13.546 13.1 13.323 13.855 14.008 13.542 13.806 13.404 13.484 13.627 13.232 13.689 13.15 13.187 13.812 13.327 13.359 12.905 13.346 13.006 13.038 13.192 13.429 13.628 13.932 14.137 14.001 13.308 13.532 13.208 13.216 13.4 13.561 13.31 13.173 13.517 14.045 13.903 14.004 14.418 13.518 14.205 13.44 13.659 13.207 13.19 13.522 13.658 13.792 13.075 13.439 13.201 13.418 13.212 13.709 13.206 13.409 13.158 12.471 14.881 13.781 13.211 13.783 13.546 14.02 13.153 13.312 14.462 13.948 13.802 12.97 13.239 13.731 13.738 13.482 13.848 13.616 13.458 13.287 13.521 14.174 13.706 14.067 13.556 13.674 14.327 14.235 14.001 13.638 13.522 13.796 13.555 13.568 14.04 14.251 13.972 14.022 13.361 14.12 13.139 164.0715830_MZ L-Phenylalanine Un 1.0 None None None None Phenylalanine is an essential amino acid and the precursor for the amino acid tyrosine. Like tyrosine, it is the precursor of catecholamines in the body (tyramine, dopamine, epinephrine and norepinephrine). The psychotropic drugs (mescaline, morphine, codeine, and papaverine) also have phenylalanine as a constituent. Phenylalanine is a precursor of the neurotransmitters called catecholamines, which are adrenalin-like substances. Phenylalanine is highly concentrated in the human brain and plasma. Normal metabolism of phenylalanine requires biopterin, iron, niacin, vitamin B6, copper and vitamin C. An average adult ingests 5 g of phenylalanine per day and may optimally need up to 8 g daily. Phenylalanine is highly concentrated in high protein foods, such as meat, cottage cheese and wheat germ. A new dietary source of phenylalanine is artificial sweeteners containing aspartame. Aspartame appears to be nutritious except in hot beverages; however, it should be avoided by phenylketonurics and pregnant women. Phenylketonurics, who have a genetic error of phenylalanine metabolism, have elevated serum plasma levels of phenylalanine up to 400 times normal. Mild phenylketonuria can be an unsuspected cause of hyperactivity, learning problems, and other developmental problems in children. Phenylalanine can be an effective pain reliever. Its use in premenstrual syndrome and Parkinson's may enhance the effects of acupuncture and electric transcutaneous nerve stimulation (TENS). Phenylalanine and tyrosine, like L-dopa, produce a catecholamine effect. Phenylalanine is better absorbed than tyrosine and may cause fewer headaches. Low phenylalanine diets have been prescribed for certain cancers with mixed results. Some tumors use more phenylalanine (particularly melatonin-producing tumors called melanoma). One strategy is to exclude this amino acid from the diet, i.e., a Phenylketonuria (PKU) diet (compliance is a difficult issue; it is hard to quantify and is under-researched). The other strategy is just to increase phenylalanine's competing amino acids, i.e., tryptophan, valine, isoleucine and leucine, but not tyrosine. (http://www.dcnutrition.com). C9H11NO2, 3-Pyridinebutanoic acid, Benzocaine, Norsalsolinol None None None 15.247 15.739 15.783 15.83 15.67 15.507 15.642 15.234 15.576 15.518 15.644 15.493 15.903 15.62 15.819 15.981 15.783 15.787 15.733 15.908 16.056 15.585 15.633 15.531 15.833 15.982 15.884 16.027 15.7 15.358 15.975 15.681 15.414 15.26 15.911 15.764 15.787 16.531 15.569 15.707 15.386 15.479 15.531 16.079 15.745 15.741 15.886 15.479 15.863 15.579 16.184 15.811 16.569 15.911 15.854 15.599 15.325 15.837 15.514 15.592 15.98 15.828 16.247 15.503 16.022 15.611 15.179 16.027 15.606 15.545 15.459 15.608 15.665 15.647 16.375 15.434 15.98 15.279 15.531 15.653 16.05 16.095 15.555 15.599 15.618 15.788 15.934 15.943 15.28 15.515 15.84 15.512 15.784 16.01 15.343 15.358 15.456 14.756 15.506 15.689 15.924 15.675 15.504 15.612 15.683 15.549 15.569 15.383 15.657 15.544 15.556 16.464 15.508 15.442 15.861 15.484 15.761 16.276 15.49 16.026 15.621 15.571 15.08 16.344 16.106 17.564 17.8 15.069 15.796 15.107 15.537 15.622 15.013 15.755 15.283 15.566 15.516 16.922 17.281 15.614 16.136 15.991 15.517 16.153 15.361 15.292 15.513 15.499 15.664 15.297 15.318 15.774 15.607 15.698 15.545 15.441 15.703 15.494 15.513 15.708 16.09 16.163 15.959 15.901 15.301 15.256 15.724 15.602 15.507 15.524 15.712 16.218 15.993 15.311 16.117 15.762 15.659 16.09 15.905 15.395 15.951 16.596 15.68 15.469 15.662 16.869 15.796 15.718 15.594 15.524 15.906 15.744 15.72 15.798 15.59 15.733 15.267 15.601 16.531 15.474 15.536 15.436 15.763 15.897 15.713 15.588 15.611 15.613 15.314 15.533 15.741 15.806 15.805 15.673 15.68 15.797 15.505 15.713 15.376 15.625 17.577 17.605 15.804 15.433 15.66 15.632 17.273 17.218 15.637 15.16 15.643 15.457 15.829 15.591 15.655 15.732 15.033 15.11 16.101 15.653 15.443 15.524 15.459 15.547 15.82 15.512 15.734 15.589 15.095 15.39 15.749 15.522 15.372 15.973 15.761 16.132 15.654 15.319 15.792 15.526 15.948 15.452 15.993 15.712 15.593 15.376 15.271 16.183 16.107 15.549 15.682 15.28 15.627 15.785 15.766 15.565 15.708 15.93 15.673 15.432 15.634 15.658 16.221 15.937 15.793 16.434 15.663 16.486 15.472 15.515 15.777 15.732 15.54 15.705 15.692 15.716 15.482 15.778 15.789 15.675 16.038 15.867 15.629 15.473 15.788 15.827 15.702 15.48 15.341 15.736 15.732 16.127 15.537 15.646 15.654 15.732 15.633 15.556 15.148 15.774 15.155 15.391 15.806 15.456 15.303 15.637 16.506 15.641 15.379 15.434 16.037 16.004 15.65 15.971 16.089 15.873 15.964 15.904 15.59 15.724 15.657 15.583 15.685 15.766 15.898 15.182 15.561 15.946 15.437 15.855 16.852 15.548 15.568 15.657 15.189 15.7 15.732 15.415 15.821 16.014 16.182 15.761 15.812 15.699 15.736 15.593 15.803 16.172 15.399 15.673 15.903 15.676 15.469 15.26 15.534 15.68 15.6 16.01 16.16 15.982 15.781 15.57 15.546 15.822 16.122 15.378 15.889 15.658 15.456 15.352 15.073 15.19 15.793 15.791 15.697 15.443 15.848 15.801 16.249 15.65 15.85 15.404 15.37 15.213 15.275 15.426 15.868 15.77 15.466 15.965 16.045 15.876 15.51 15.559 15.402 15.581 15.679 15.74 15.957 15.781 15.536 15.512 15.804 15.499 15.494 15.261 15.772 15.343 15.513 15.515 15.576 15.506 15.14 15.458 15.591 15.501 15.307 15.352 15.508 15.529 15.943 15.638 15.297 15.54 15.885 15.639 16.147 15.994 15.381 15.84 15.457 15.501 15.717 15.644 15.858 16.387 15.568 15.778 15.651 15.676 16.006 15.257 15.41 15.232 15.968 15.879 15.883 16.833 15.66 16.018 15.56 15.721 15.869 15.741 15.347 15.679 15.85 15.544 15.907 15.405 15.783 15.302 15.772 15.581 15.688 15.384 16.373 15.938 15.724 15.72 15.741 15.693 15.103 15.39 15.722 16.141 15.119 15.514 15.828 15.674 15.709 15.68 15.756 15.64 16.03 15.348 15.628 15.774 15.711 15.349 16.233 16.21 16.11 15.495 15.509 15.599 15.473 16.032 15.716 15.864 15.547 15.627 15.841 15.62 15.92 15.786 16.122 15.614 15.636 15.742 15.905 16.339 15.689 16.05 15.929 15.585 15.774 15.522 15.706 15.525 16.012 15.263 15.474 15.716 15.93 16.207 15.878 15.849 15.625 15.947 15.395 15.352 15.587 15.76 15.586 16.083 15.971 15.891 15.593 15.384 15.495 15.529 15.864 15.785 15.303 15.866 15.82 16.006 15.106 15.614 15.934 15.047 15.763 15.43 15.337 15.755 15.753 15.955 15.536 15.304 15.87 16.079 15.789 15.876 15.564 15.828 15.542 15.557 16.319 15.886 15.977 15.884 16.032 15.837 16.133 15.722 15.848 16.034 16.056 15.999 16.179 15.553 15.738 15.531 15.563 15.613 16.538 16.12 166.0508000_MZ Pyridoxal Un 1.0 None None None None C8H9NO3 None None None 12.597 12.424 12.375 12.384 12.222 12.643 12.788 12.274 12.426 12.552 12.315 12.273 12.638 12.221 12.502 12.787 12.737 12.328 12.506 12.623 12.709 13.052 13.037 12.347 12.18 12.239 12.737 12.633 12.321 11.87 12.409 12.482 12.269 12.298 12.24 12.584 12.767 12.465 12.475 12.381 12.137 12.81 12.5 12.426 12.714 12.532 12.403 12.456 12.685 12.489 12.563 12.161 12.621 12.3 12.673 13.118 12.65 13.047 12.6 12.563 12.351 12.378 12.17 12.478 12.497 12.397 12.451 12.43 12.427 12.802 12.473 12.131 12.185 12.328 12.547 12.405 12.066 12.483 12.434 12.381 12.887 12.385 12.089 12.641 12.404 12.551 12.253 12.364 12.49 12.613 12.39 12.086 12.775 13.024 12.223 12.357 12.217 12.316 12.501 12.849 12.403 12.226 12.421 12.547 12.537 12.606 12.307 12.312 12.506 12.744 12.624 12.329 12.851 12.593 12.705 12.495 12.52 13.215 12.864 12.452 12.49 12.684 12.739 12.618 12.166 12.315 12.451 12.961 12.419 12.379 12.276 12.245 12.676 12.64 12.367 12.397 12.054 13.186 13.235 12.633 12.398 12.472 12.526 13.013 12.285 12.576 12.502 11.94 13.057 12.36 12.182 12.54 12.413 12.702 12.183 12.893 12.349 12.642 12.632 12.517 12.377 12.522 12.556 12.12 12.464 12.166 12.566 12.308 12.309 12.14 12.26 12.775 12.746 12.649 12.556 12.514 12.601 12.499 12.289 12.391 12.375 12.497 12.443 12.509 12.517 12.39 12.575 12.534 12.392 12.218 12.566 12.727 12.213 12.602 12.4 12.4 12.467 12.618 12.033 12.101 12.772 12.517 12.597 12.525 12.804 12.437 12.4 12.256 13.007 12.24 12.807 12.774 12.082 12.412 12.575 12.995 12.608 13.132 12.8 12.74 12.487 12.438 12.467 11.93 12.427 12.316 12.977 13.015 12.491 12.484 12.754 12.35 12.809 12.527 12.843 12.97 12.628 12.706 12.438 12.405 12.296 12.578 12.599 12.447 12.595 12.674 12.532 12.117 12.429 12.71 13.044 12.278 12.227 12.278 12.298 12.545 12.121 12.42 12.384 12.498 12.346 12.438 12.54 12.534 12.376 12.566 12.4 12.739 12.546 12.29 12.529 12.374 12.87 12.601 12.51 12.484 12.492 12.497 12.536 12.663 12.769 12.372 12.328 12.985 12.339 12.435 12.357 12.374 12.196 12.479 12.446 12.592 12.326 12.233 12.263 12.365 12.664 12.372 12.383 12.68 13.183 12.222 12.363 12.226 12.932 12.629 12.614 12.598 12.263 12.417 12.363 12.268 12.668 12.677 12.208 12.649 12.61 12.301 12.115 12.121 12.041 12.225 11.942 12.766 12.781 12.79 12.491 12.249 12.453 12.622 12.6 13.245 12.456 12.231 12.515 11.956 12.59 12.869 12.382 12.319 12.287 12.944 12.746 12.865 12.547 12.325 12.487 12.299 12.475 12.456 12.729 12.752 12.809 12.068 12.803 12.508 12.598 12.483 12.41 12.588 12.6 12.78 12.543 12.467 12.511 12.746 12.882 13.224 12.701 12.717 13.357 12.514 12.536 12.698 12.445 12.451 12.341 12.361 12.318 12.52 12.292 12.372 12.352 12.146 12.311 12.304 12.643 12.63 12.702 12.723 12.339 12.022 12.359 12.306 12.612 12.499 12.407 11.981 12.554 13.205 12.519 12.364 12.315 12.385 12.202 12.732 12.459 12.499 12.37 12.503 13.397 12.466 12.254 12.27 12.284 12.465 13.198 12.268 12.211 12.87 12.427 12.554 12.827 12.25 12.588 12.39 12.808 12.988 12.779 12.455 12.761 12.572 12.495 12.564 12.445 12.451 12.44 12.743 12.893 12.623 12.402 12.636 13.03 12.807 12.585 12.83 12.615 12.48 11.961 12.51 12.911 12.822 12.318 12.478 12.488 12.849 12.463 12.405 12.272 12.081 12.479 12.809 12.974 12.3 12.134 12.328 12.618 12.38 12.908 12.685 12.969 12.349 12.769 12.923 12.606 12.505 12.368 13.121 12.599 12.625 12.814 12.793 12.601 12.578 12.782 12.365 12.442 12.069 12.366 12.5 12.433 12.659 12.639 12.639 12.404 12.392 12.604 12.855 12.562 12.861 12.773 12.112 12.401 12.582 12.51 12.445 12.359 12.259 12.676 12.608 12.332 12.456 12.604 12.303 12.529 12.745 12.391 12.269 12.396 12.337 12.713 12.491 12.393 12.72 12.537 12.45 12.54 12.692 12.508 12.4 12.911 14.177 12.476 12.531 12.397 12.304 12.414 12.631 12.551 12.678 12.407 12.315 12.448 12.48 12.385 12.592 12.325 12.491 12.728 12.547 12.265 12.157 12.53 12.364 12.357 13.003 12.278 12.348 12.69 12.525 12.329 12.736 12.42 12.509 13.091 12.425 13.292 12.02 11.937 12.63 12.297 12.432 12.204 12.558 12.11 12.404 12.22 12.501 12.451 12.412 12.015 12.182 12.304 12.318 12.106 12.248 12.453 11.997 12.214 12.308 12.238 12.35 13.332 12.526 12.396 12.343 12.509 12.651 12.633 12.664 13.022 12.514 12.577 12.481 12.526 12.293 12.393 12.48 166.9751266_MZ Phosphoenolpyruvic acid Un 1.0 None None None None Phosphoenolpyruvate (PEP) is an important chemical compound in biochemistry. It has a high energy phosphate bond, and is involved in glycolysis and gluconeogenesis. In glycolysis, PEP is formed by the action of the enzyme enolase on 2-phosphoglycerate. Metabolism of PEP to pyruvate by pyruvate kinase (PK) generates 1 molecule of adenosine triphosphate (ATP) via substrate-level phosphorylation. ATP is one of the major currencies of chemical energy within cells. In gluconeogenesis, PEP is formed from the decarboxylation of oxaloacetate and hydrolysis of 1 guanosine triphosphate molecule. This reaction is catalyzed by the enzyme phosphoenolpyruvate carboxykinase (PEPCK). This reaction is a rate-limiting step in gluconeogenesis. (wikipedia). C3H5O6P None None None 10.311 10.597 11.14 11.098 11.125 10.811 11.148 10.892 10.778 10.057 10.926 10.984 11.121 10.915 11.106 11.216 10.728 10.61 10.666 10.697 11.916 11.237 10.678 10.775 10.673 10.89 10.947 11.119 10.66 10.499 10.932 10.411 10.826 10.857 10.914 10.792 10.717 12.58 10.921 11.065 10.896 11.008 10.91 10.813 10.794 10.852 10.32 11.272 10.839 10.939 10.743 10.797 11.053 10.869 11.095 10.303 11.259 11.104 11.349 10.945 10.948 11.019 10.685 11.048 11.275 11.005 10.886 11.316 10.943 11.192 11.212 10.97 11.088 10.341 11.588 10.83 11.173 10.774 10.926 10.562 11.092 10.978 10.921 10.606 10.824 10.739 10.917 10.765 10.878 10.618 11.347 10.811 10.618 10.837 10.801 10.659 10.668 10.449 10.734 10.939 11.195 11.066 10.906 11.067 11.025 11.005 10.934 10.796 10.743 10.676 10.897 11.003 10.729 10.976 11.296 10.932 10.57 10.837 10.876 11.159 10.738 10.752 10.924 10.773 10.701 12.219 12.046 11.134 11.147 10.945 10.843 10.961 10.874 11.156 10.961 10.965 11.088 12.155 12.238 10.707 11.027 10.766 10.449 11.048 10.208 10.732 10.518 10.502 11.131 10.475 10.686 10.737 10.925 10.673 10.438 10.717 10.986 10.982 11.006 10.741 10.975 10.877 11.321 10.717 10.819 10.898 10.785 10.871 10.374 11.13 10.565 11.249 10.96 10.797 11.033 11.037 10.873 10.949 10.703 10.781 10.932 11.091 10.984 11.418 11.315 10.641 10.512 10.883 10.693 11.179 11.04 10.981 10.808 10.884 10.479 10.705 10.498 11.0 10.51 10.658 11.171 10.937 10.922 11.366 10.717 10.916 10.829 11.093 10.88 10.55 10.914 11.082 10.836 10.669 10.623 10.6 10.843 11.786 11.145 10.915 11.522 11.449 11.137 10.864 11.098 10.573 11.859 11.813 10.933 10.746 10.682 10.889 11.197 10.726 10.706 11.164 10.564 10.977 11.18 10.768 11.327 10.885 10.883 10.509 10.582 11.058 10.714 10.592 10.569 10.991 10.826 10.522 10.589 11.144 11.01 12.33 10.716 10.941 10.803 10.885 10.933 10.837 11.142 10.656 10.755 10.721 11.056 11.184 11.23 11.659 10.541 11.197 11.461 10.693 11.837 10.996 10.96 11.02 10.405 10.416 10.814 10.829 10.806 10.425 10.51 10.708 11.074 11.187 10.893 10.701 10.909 10.788 10.461 10.786 10.756 10.789 10.838 10.852 10.776 10.77 10.96 10.71 10.648 11.048 10.701 10.627 11.047 10.65 10.603 10.735 10.955 11.063 10.562 10.826 10.719 11.046 10.868 10.99 10.767 11.156 10.451 10.727 10.87 10.388 10.358 10.502 10.371 10.909 10.891 9.648 10.884 11.039 10.808 10.973 11.029 10.55 11.264 11.297 11.074 11.267 11.083 11.139 11.124 11.3 11.116 10.985 11.533 11.319 11.146 10.628 10.773 10.695 10.58 10.865 10.386 10.809 11.029 10.651 10.483 10.644 10.746 10.781 10.695 10.647 11.214 10.974 11.011 11.145 10.936 11.165 11.886 10.792 10.739 10.841 11.117 11.589 11.497 10.974 10.774 10.719 10.709 11.553 11.013 10.365 10.665 10.776 10.952 10.894 10.864 10.504 10.687 10.47 11.257 11.317 10.99 10.883 11.59 10.948 11.448 11.13 10.895 11.09 10.503 10.83 10.926 10.525 10.771 10.859 10.749 10.74 12.351 11.122 10.473 10.699 10.68 11.169 11.092 11.2 10.924 11.153 11.195 10.808 10.622 11.238 11.013 10.707 10.53 10.593 11.186 10.528 11.014 10.44 10.907 10.716 10.562 11.043 10.557 10.24 11.053 10.903 10.833 10.404 10.569 10.484 10.827 10.494 10.745 10.923 10.932 10.58 10.588 10.975 10.963 10.552 11.133 11.225 11.153 11.212 10.729 11.003 11.221 10.951 10.754 10.422 11.737 11.252 10.966 10.384 10.969 10.501 11.035 11.356 11.17 11.704 10.444 10.839 10.653 10.625 10.676 10.76 11.673 10.797 11.051 10.84 10.791 10.802 11.264 10.617 10.974 11.309 10.652 10.755 10.389 10.842 10.541 11.504 10.903 11.03 10.64 11.311 10.859 10.493 10.54 10.787 10.837 10.778 10.963 10.739 11.267 10.841 11.348 11.054 13.457 10.8 11.27 10.994 10.697 10.724 11.026 10.662 10.886 11.282 10.803 11.706 11.184 10.881 11.008 11.086 10.976 10.749 11.192 12.026 10.774 11.162 11.157 10.741 11.421 10.788 11.666 10.813 11.068 11.159 10.814 11.016 10.871 11.988 10.64 10.772 10.59 10.873 10.975 10.927 10.971 10.702 11.117 11.262 11.004 10.854 10.872 10.702 10.697 11.0 10.751 11.027 11.047 11.2 11.45 10.879 10.584 11.044 10.868 10.583 10.697 11.03 11.013 10.992 11.389 10.947 11.081 10.865 10.726 10.885 11.018 10.733 10.433 10.793 11.326 11.081 11.205 10.729 10.77 11.008 10.94 11.1 10.867 11.147 11.482 11.242 11.315 11.2 11.162 10.826 10.756 10.732 10.904 10.804 11.454 11.085 167.0209758_MZ Uric acid Un 1.0 None None None None Uric acid is a heterocyclic purine derivative that is the final oxidation product of purine metabolism. It is produced by the enzyme xanthine oxidase, which oxidizes oxypurines such as xanthine into uric acid. In most mammals, except humans and higher primates, the enzyme uricase further oxidizes uric acid to allantoin. Uric acid is also the end product of nitrogen metabolism in birds and reptiles. In such species, it is excreted in feces as a dry mass. Humans produce only small quantities of uric acid with excess accumulation leading to a type of arthritis known as gout. The loss of uricase in higher primates parallels the similar loss of the ability to synthesize ascorbic acid vitamin C. This may be because in higher primates uric acid partially replaces ascorbic acid. C5H4N4O3 None None None 16.039 16.108 15.908 16.368 15.938 13.151 15.469 16.878 16.493 16.299 16.897 15.957 16.553 16.561 16.972 16.231 15.913 15.594 15.878 15.633 17.07 13.575 16.263 16.037 15.623 16.698 14.679 16.869 16.136 15.921 16.891 16.209 16.69 16.624 16.822 15.561 16.332 16.643 16.025 16.299 15.709 15.54 16.563 16.934 16.74 15.715 15.914 15.42 16.494 16.549 16.0 16.737 18.834 16.569 15.962 16.428 15.985 15.947 14.369 16.462 16.365 16.496 17.039 16.277 15.802 16.191 15.894 16.384 17.123 14.894 13.614 15.922 15.667 15.927 16.08 15.629 14.962 14.884 15.988 16.462 15.4 16.694 14.85 15.742 13.397 15.579 15.982 14.861 15.756 15.724 16.645 15.936 16.304 16.263 15.841 16.361 16.03 14.361 16.522 16.371 17.035 14.655 15.142 15.95 15.928 16.38 16.593 16.31 15.929 16.536 17.368 16.078 16.007 15.695 17.101 16.072 15.351 16.202 14.37 15.845 16.015 16.118 16.851 16.293 15.872 16.154 17.245 13.561 14.997 14.198 15.912 16.877 13.612 15.641 16.028 15.274 16.029 14.397 16.375 15.317 16.921 16.669 16.275 16.053 16.141 15.631 15.545 16.232 16.121 16.208 15.961 15.714 16.805 16.128 15.545 14.991 16.302 16.129 15.881 16.075 16.239 16.311 16.509 16.349 15.935 15.581 17.375 15.779 15.365 15.731 14.455 16.418 16.559 14.705 15.637 15.937 14.961 16.359 15.784 16.191 16.267 14.851 15.979 15.035 15.942 15.478 16.483 16.363 15.818 16.627 16.131 16.096 16.275 16.079 15.903 16.341 16.486 16.001 15.831 16.143 16.855 15.67 15.301 15.079 16.259 16.022 16.798 16.261 16.757 16.093 16.42 16.138 16.988 17.559 16.206 16.354 16.201 17.074 16.875 16.498 14.65 16.45 16.329 15.068 16.785 16.563 17.258 17.036 16.907 14.229 15.499 15.148 16.745 15.759 16.59 16.879 16.049 16.846 15.792 15.446 15.198 15.47 15.747 15.64 16.103 14.779 16.249 15.741 14.611 16.027 14.814 16.64 16.014 16.018 16.409 17.122 15.938 15.874 14.779 16.441 16.336 15.893 16.679 15.68 15.369 16.42 15.573 15.434 17.412 17.112 15.389 14.666 16.398 16.452 13.939 14.84 16.211 16.616 15.754 16.146 16.177 15.635 17.221 15.581 17.376 16.922 16.711 15.978 16.025 15.79 16.072 16.039 15.583 16.021 16.317 15.751 15.851 16.466 16.413 16.407 15.659 15.246 15.095 16.328 15.926 15.958 16.294 15.828 16.415 15.299 16.652 15.616 15.907 15.956 15.639 15.62 15.706 16.338 16.385 15.218 15.435 16.031 16.276 15.764 16.185 16.324 17.02 16.819 16.439 16.104 16.38 16.492 16.927 16.291 16.078 16.058 16.446 13.904 16.389 16.529 16.353 16.242 16.176 16.239 16.261 15.815 16.626 15.695 16.261 16.571 16.025 15.982 15.724 15.731 16.532 16.069 15.847 16.11 15.416 15.978 16.249 16.184 15.656 16.127 16.832 15.935 16.331 16.612 16.983 16.391 14.697 16.692 16.105 16.147 16.291 15.329 15.655 17.28 16.892 16.553 16.379 15.593 16.605 17.139 15.745 15.691 16.615 16.388 15.865 15.869 15.571 15.101 15.878 15.839 16.103 16.073 16.707 15.655 16.728 16.616 16.338 15.962 15.471 15.886 15.988 16.021 15.781 16.919 16.632 15.401 12.781 16.031 15.354 15.99 15.766 15.466 16.024 15.803 15.637 14.991 15.971 16.276 16.313 15.772 16.204 15.83 16.286 16.193 15.4 15.651 16.575 16.401 16.328 15.364 16.018 15.73 15.552 15.921 16.332 16.226 17.079 14.759 15.631 16.337 14.866 16.117 16.233 17.327 14.253 16.124 16.382 15.943 14.566 16.416 16.329 15.182 16.525 15.265 16.026 16.244 16.129 15.634 14.673 15.943 17.722 16.705 15.67 15.839 17.249 14.807 15.909 15.639 15.033 14.251 16.063 16.004 16.176 15.751 15.586 15.433 17.043 15.409 14.494 15.014 16.009 16.641 16.447 16.062 15.801 16.552 16.29 15.994 14.439 14.573 13.928 16.637 16.667 16.148 14.379 15.329 15.649 15.747 15.545 15.054 16.671 16.809 16.724 16.391 17.02 16.626 15.859 15.83 16.596 15.978 16.355 16.432 15.876 16.18 15.535 15.951 16.475 15.52 16.231 15.635 16.031 16.071 16.764 16.299 14.632 16.263 16.447 13.424 16.06 17.401 16.955 16.853 16.159 15.841 16.291 16.064 15.963 16.826 15.915 16.187 16.72 16.29 16.07 16.098 16.221 16.579 15.871 15.745 16.524 16.488 16.57 16.93 15.647 15.746 17.194 15.065 14.776 14.286 14.685 16.585 15.723 16.008 12.446 17.321 16.662 14.935 17.285 14.657 17.009 14.559 15.672 15.83 15.737 16.481 15.88 16.051 15.798 16.909 16.382 16.015 17.131 17.107 16.945 15.695 16.528 15.971 15.899 16.544 16.671 16.268 16.019 15.903 16.116 16.773 16.947 16.916 16.173 16.135 16.555 16.167 16.571 15.645 16.402 16.258 167.0822333_MZ Pyridoxamine Un 1.0 None None None None C8H12N2O2 None None None 11.801 11.3 11.125 10.978 11.024 11.481 11.357 11.392 11.32 10.81 11.281 10.908 11.579 11.306 11.146 11.408 11.511 11.476 11.156 11.24 11.712 11.114 11.66 11.398 11.218 10.969 11.46 11.654 11.272 11.222 11.281 11.27 11.183 11.004 11.213 11.385 11.546 11.574 11.185 11.483 11.231 11.654 11.36 11.541 11.269 11.367 10.931 11.039 11.447 11.176 11.317 11.449 12.744 11.253 11.305 11.35 11.141 11.446 11.139 11.399 11.404 11.146 11.524 10.887 11.136 11.304 11.141 11.564 11.363 11.214 11.027 11.21 11.138 11.282 11.541 11.356 11.048 11.301 11.322 11.316 11.903 11.431 11.2 11.18 11.569 11.545 11.496 11.297 11.259 11.461 11.265 11.232 11.492 11.47 11.143 11.264 11.425 11.01 11.181 11.465 11.459 11.514 11.118 11.227 11.476 11.488 11.462 11.126 11.094 11.261 11.385 11.739 11.736 10.853 11.368 11.305 11.176 11.688 11.345 11.376 11.538 11.616 11.258 11.631 11.585 11.452 11.491 11.443 11.776 11.552 11.269 11.253 11.369 12.008 11.403 11.484 11.307 11.734 11.64 11.817 11.326 11.416 11.645 11.994 11.474 11.666 11.573 11.032 11.274 11.546 11.406 11.241 11.395 11.548 11.281 11.612 11.216 11.291 11.147 10.925 11.282 11.696 11.353 11.211 11.499 11.301 11.293 11.307 11.544 11.211 11.197 11.48 11.699 11.499 11.086 11.349 11.405 11.414 11.476 11.475 11.485 11.174 11.037 11.146 10.974 12.092 11.557 11.384 11.346 11.368 11.221 11.4 11.265 11.158 11.447 11.295 11.369 11.218 11.214 10.998 11.45 11.344 11.338 11.252 11.512 11.319 11.33 10.771 11.557 11.214 11.483 11.46 11.217 11.278 11.481 11.679 11.205 11.944 11.521 11.428 11.562 11.346 11.23 10.982 11.258 11.447 11.595 11.646 11.467 11.365 10.864 11.114 11.666 11.5 11.721 11.817 11.861 11.986 11.292 11.648 11.05 11.175 11.495 11.21 11.192 11.253 11.613 11.437 11.565 11.613 11.792 11.289 11.487 11.331 11.606 11.384 11.258 11.131 11.43 10.971 11.357 11.165 11.694 11.451 11.202 11.138 11.097 11.242 11.46 11.083 11.188 11.319 11.549 11.088 11.099 11.546 11.431 11.275 11.428 11.483 11.482 10.937 11.785 11.847 11.266 11.993 11.176 11.416 11.067 11.24 11.242 11.335 11.133 11.231 10.953 11.355 11.264 11.466 11.371 11.619 11.515 11.158 11.558 10.982 11.468 11.212 11.255 11.241 11.167 11.198 11.315 11.313 11.474 11.604 11.352 11.257 10.903 10.958 11.114 11.173 11.13 11.014 11.085 12.3 12.151 12.273 11.925 11.562 11.476 10.915 11.597 11.618 11.413 11.272 11.323 11.083 11.157 11.137 11.522 11.256 11.449 12.323 11.943 11.34 11.155 11.425 11.66 11.335 11.156 11.209 11.992 11.699 11.912 11.223 12.329 11.274 11.426 11.388 11.69 11.283 11.572 11.666 11.773 11.327 11.162 11.411 11.535 11.806 11.429 11.336 11.326 11.471 11.533 11.557 11.664 11.206 11.089 11.474 11.492 11.242 11.42 11.118 11.202 10.974 11.43 11.202 11.38 11.326 12.315 12.023 11.533 11.217 11.307 11.096 11.361 11.283 11.716 11.141 11.521 11.499 11.393 11.376 11.085 11.266 11.156 11.273 11.842 11.373 11.018 11.316 11.391 11.23 11.177 11.297 11.179 11.323 11.377 11.247 11.349 11.421 11.219 11.771 12.072 11.193 11.455 11.038 12.315 12.084 10.99 11.249 11.807 11.798 11.265 11.523 11.64 11.164 11.53 11.56 11.866 11.5 11.203 11.848 11.839 11.86 11.48 11.612 11.836 11.391 11.096 11.333 11.359 11.07 11.109 11.293 11.538 11.1 11.35 11.39 11.108 11.131 11.307 11.547 11.89 11.281 11.43 11.589 11.42 12.769 11.695 11.409 11.356 11.1 11.321 11.073 11.62 11.642 11.349 11.453 11.928 11.33 11.488 11.81 11.456 11.666 11.647 11.433 11.682 10.919 10.961 11.346 11.416 11.896 11.953 11.432 11.049 11.276 11.738 11.512 11.704 11.616 11.438 11.134 11.117 11.636 11.402 11.129 11.277 11.117 11.29 11.369 11.541 11.199 11.659 11.251 11.401 11.162 11.071 11.299 11.102 11.258 11.504 11.082 11.363 11.478 11.312 10.995 11.266 11.312 10.839 11.15 11.155 11.678 11.17 11.291 11.327 10.943 11.222 11.38 11.31 11.266 11.365 11.258 11.346 11.334 11.246 11.255 10.955 11.253 11.848 11.271 11.088 10.958 11.153 11.324 11.264 11.568 11.457 11.252 11.214 11.244 11.529 11.214 11.106 11.41 11.481 11.42 11.692 11.357 11.229 11.373 11.37 11.105 11.451 11.261 11.458 11.373 11.218 11.37 11.885 11.341 11.201 11.692 11.416 11.237 11.122 11.578 11.574 11.377 11.323 11.407 11.346 11.431 11.832 11.409 11.423 11.354 11.397 11.335 11.549 11.434 11.534 11.494 11.579 11.476 11.499 11.655 11.356 11.313 168.0666064_MZ Pyridoxine Un 1.0 None None None None The 4-methanol form of vitamin B6 which is converted to pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. Although pyridoxine and Vitamin B6 are still frequently used as synonyms, especially by medical researchers, this practice is erroneous and sometimes misleading (EE Snell; Ann NY Acad Sci, vol 585 pg 1, 1990). Pyridoxine is one of the compounds that can be called vitamin B6. Pyridoxine assists in the balancing of sodium and potassium as well as promoting red blood cell production. It is linked to cancer immunity and helps fight the formation of homocysteine. It has been suggested that Pyridoxine might help children with learning difficulties, and may also prevent dandruff, eczema, and psoriasis. In addition, pyridoxine can help balance hormonal changes in women and aid in immune system. Lack of pyridoxine may cause anemia, nerve damage, seizures, skin problems, and sores in the mouth. -- Wikipedia Deficiency, though rare because of widespread distribution in foods, leads to the development of peripheral neuritis in adults and affects the central nervous system in children (DOSE - 3rd edition). C8H11NO3, Norepinephrine, 6-Hydroxydopamine, 5-Hydroxydopamine None None None 11.081 11.258 11.253 11.511 11.307 11.267 11.181 11.179 11.239 11.327 11.508 11.262 11.442 11.459 11.224 11.367 11.385 11.154 11.266 11.301 11.374 11.236 11.207 11.486 11.73 11.993 11.985 11.33 11.696 11.427 11.864 11.48 11.268 11.442 11.673 11.314 11.475 11.649 11.116 11.454 11.314 11.254 11.402 11.538 11.57 11.742 10.874 11.958 11.62 11.222 11.381 11.452 11.454 11.802 11.309 11.45 11.144 11.164 11.397 11.287 11.425 11.705 11.379 11.039 11.502 11.218 11.278 11.578 11.337 11.251 11.195 11.348 11.409 11.23 11.505 11.068 11.468 11.534 11.048 11.839 11.181 11.549 11.981 11.355 11.329 11.82 11.617 11.684 11.056 11.238 11.936 11.6 11.645 11.286 11.45 11.697 11.217 11.647 11.519 11.292 11.337 11.395 11.4 11.624 11.312 11.213 11.396 11.346 11.298 11.169 11.314 11.703 11.342 11.312 11.091 11.225 11.099 11.036 11.031 11.523 11.236 11.493 11.117 11.546 11.3 11.426 11.238 11.775 11.654 11.59 11.888 11.859 12.047 11.424 11.353 11.614 11.265 11.253 11.47 11.112 12.057 11.528 11.417 11.442 11.543 11.742 11.383 11.55 11.136 11.26 11.456 11.425 11.276 11.146 11.408 11.372 11.129 11.295 11.337 11.421 11.486 11.557 11.544 11.471 12.275 12.112 11.9 11.052 10.944 11.64 11.706 11.662 11.712 11.094 11.484 11.311 11.491 12.0 11.323 11.28 11.707 11.154 11.081 11.396 11.399 11.522 11.238 11.48 11.317 11.081 11.23 11.417 11.286 11.181 11.311 11.724 12.291 11.483 11.739 11.295 11.365 11.051 11.175 11.683 11.413 11.387 11.61 11.109 11.868 11.072 11.224 11.365 11.067 11.822 11.365 11.147 11.547 11.585 11.382 11.472 11.522 11.624 11.536 11.408 11.148 11.225 11.26 11.364 11.852 11.3 11.073 11.216 11.304 11.15 11.053 11.207 11.291 11.215 11.225 11.51 11.224 11.392 11.464 11.485 11.415 11.092 11.413 11.223 11.137 11.227 11.085 11.343 12.766 11.703 11.219 12.143 11.506 11.067 11.871 11.674 11.579 11.107 11.326 11.325 11.264 11.089 11.348 11.58 11.462 11.62 11.945 11.417 11.05 11.259 11.464 11.07 11.238 11.258 11.947 11.57 11.596 11.469 11.43 11.798 11.776 11.772 11.274 11.794 11.426 11.475 11.408 11.529 10.956 11.316 11.026 11.201 11.264 11.493 11.354 11.535 11.394 11.174 11.08 11.234 11.313 11.261 11.392 11.467 11.77 11.333 11.376 11.369 11.364 11.586 11.356 11.328 11.269 11.32 11.306 11.326 11.25 11.022 11.277 11.385 11.115 11.139 11.253 11.293 11.439 11.115 11.65 11.506 11.163 11.215 11.414 11.447 11.505 11.257 11.306 11.624 11.349 11.294 11.112 11.194 11.627 11.305 11.41 11.507 11.487 11.163 11.523 11.133 11.086 11.175 11.283 11.08 11.251 11.622 11.413 11.399 11.246 11.356 11.292 11.611 11.675 11.33 11.278 11.269 11.352 11.317 11.656 11.384 11.421 11.529 11.466 11.253 12.574 11.782 11.697 11.515 11.267 11.523 11.109 11.677 11.605 11.122 11.396 11.314 11.067 11.155 11.111 11.257 11.511 11.081 11.193 11.09 11.562 11.342 11.388 11.502 11.493 11.508 11.345 12.245 11.222 11.127 11.393 10.981 11.007 11.973 11.065 11.245 11.298 11.282 11.182 11.008 11.677 11.523 11.466 11.332 11.057 11.172 11.421 11.235 11.206 11.28 11.295 11.15 11.22 11.165 11.246 11.459 11.343 11.071 11.286 11.397 12.088 11.225 11.295 11.594 11.393 11.436 11.401 11.111 11.321 11.387 11.542 11.324 11.513 11.214 10.899 11.278 11.384 11.066 11.55 11.599 11.029 11.659 11.492 11.213 11.609 11.24 11.284 11.526 11.756 11.918 11.332 11.725 11.449 11.251 11.216 11.297 11.231 11.111 11.55 11.618 11.544 11.288 11.497 11.223 11.578 10.984 11.886 11.256 11.245 11.016 11.232 11.26 11.131 11.693 11.361 11.098 11.371 11.084 11.311 11.354 11.372 11.547 11.431 11.23 11.304 11.51 11.846 11.225 11.561 11.221 11.607 11.363 11.491 11.212 11.472 11.75 11.604 11.269 11.22 11.319 11.177 11.313 11.235 11.553 11.54 11.339 11.071 11.519 11.489 11.519 11.508 11.378 11.358 11.24 11.393 11.214 11.129 11.647 11.58 11.772 11.692 11.316 11.206 11.068 11.458 11.355 11.245 11.357 11.344 11.608 11.297 11.228 11.074 11.673 11.133 11.272 11.451 11.796 12.114 11.516 11.813 11.208 11.452 11.479 11.811 11.293 11.553 11.734 11.195 11.64 11.232 11.666 11.212 11.541 11.141 11.066 11.58 10.962 11.104 11.334 11.399 11.485 11.68 11.362 11.367 11.278 10.979 11.379 11.853 11.32 11.185 11.176 11.547 11.428 11.349 11.622 11.629 11.435 11.25 11.742 11.41 11.356 11.599 11.726 11.424 11.171 11.356 11.27 11.301 11.161 11.275 11.694 168.0778102_MZ 1-Methylhistidine Un 1.0 None None None None One-methylhistidine (1-MHis) is derived mainly from the anserine of dietary flesh sources, especially poultry. The enzyme, carnosinase, splits anserine into b-alanine and 1-MHis. High levels of 1-MHis tend to inhibit the enzyme carnosinase and increase anserine levels. Conversely, genetic variants with deficient carnosinase activity in plasma show increased 1-MHis excretions when they consume a high meat diet. Reduced serum carnosinase activity is also found in patients with Parkinson's disease and multiple sclerosis and patients following a cerebrovascular accident. Vitamin E deficiency can lead to 1-methylhistidinuria from increased oxidative effects in skeletal muscle. C7H11N3O2, 3-Methylhistidine None None None 11.88 11.562 11.284 12.289 12.246 12.143 12.233 11.97 12.227 12.17 12.075 12.21 12.45 12.41 12.033 12.344 12.043 11.869 11.675 11.817 12.519 12.278 12.368 12.163 11.991 11.921 11.761 12.681 11.736 11.68 11.846 11.65 12.057 11.895 11.841 12.127 11.903 13.319 12.307 12.366 11.955 12.146 11.901 12.207 11.996 12.0 11.476 12.187 12.243 12.12 11.51 11.765 15.227 11.788 12.002 12.109 12.306 12.183 12.208 11.927 12.488 12.064 12.216 12.007 12.161 11.811 12.096 12.136 11.848 12.081 11.794 11.793 12.005 11.834 12.299 11.813 11.65 11.822 11.891 11.804 12.568 12.353 12.114 12.099 11.885 12.059 12.289 11.803 12.207 12.317 12.262 12.196 11.866 11.933 11.915 12.127 12.063 11.935 12.065 12.142 12.33 12.254 12.595 12.633 12.229 11.795 11.711 12.198 12.112 12.139 12.295 12.023 12.044 11.848 12.504 12.219 11.684 12.92 12.481 12.38 12.176 12.304 12.07 11.959 12.039 12.331 12.151 11.921 11.767 12.073 12.244 11.95 11.955 12.34 12.237 11.973 12.308 12.343 12.505 11.984 11.862 12.219 12.101 12.091 12.289 12.296 12.08 12.05 12.017 12.215 12.005 11.929 11.999 12.22 11.946 12.183 12.129 12.109 11.918 12.166 12.115 12.533 12.074 11.942 12.62 12.784 12.219 11.997 12.0 11.842 12.102 12.238 12.305 12.575 11.828 12.059 11.705 12.282 12.001 12.345 12.002 12.065 11.97 11.874 12.567 12.354 12.058 12.238 12.358 12.2 12.001 12.067 12.052 11.994 12.008 11.918 12.324 12.517 12.468 12.435 12.064 12.44 11.954 12.179 12.105 12.179 12.593 12.356 12.521 12.008 12.471 12.634 12.054 12.196 11.915 12.163 12.263 12.589 12.329 12.142 12.636 12.871 12.136 11.643 12.226 12.132 12.541 12.453 12.137 12.041 11.702 11.784 12.368 12.18 11.831 12.716 12.193 12.107 12.362 12.286 11.662 12.106 11.966 11.815 11.812 12.05 12.616 11.969 12.264 12.152 12.128 12.33 12.532 12.117 12.241 11.855 11.899 12.025 11.845 12.065 11.985 11.885 12.421 12.077 11.995 12.144 12.242 12.131 12.243 12.42 11.962 12.203 12.484 11.816 12.285 11.902 12.377 12.086 12.113 12.419 12.501 11.55 12.013 12.184 12.429 12.121 12.073 12.03 11.809 11.464 11.955 11.898 11.775 11.786 11.796 12.026 11.872 12.276 11.925 12.019 12.564 11.908 12.031 11.822 12.018 11.727 11.854 11.849 11.564 12.157 11.932 11.982 11.964 12.212 11.819 11.993 12.048 12.176 12.148 11.968 11.892 12.046 12.566 11.913 11.905 11.948 11.876 11.947 11.967 11.511 12.062 12.01 11.988 11.889 11.791 11.64 12.253 12.317 12.124 12.076 11.847 12.09 11.917 11.898 11.998 12.016 12.207 11.932 12.365 11.9 11.874 11.663 11.712 12.321 12.091 11.883 12.433 12.302 11.708 12.371 12.574 12.261 12.482 11.982 11.937 12.161 12.414 12.933 12.629 12.213 12.454 11.967 12.249 12.496 12.344 11.891 11.813 11.919 11.737 11.944 11.91 12.368 12.01 12.517 12.083 11.798 12.128 11.975 12.075 11.97 12.284 12.09 12.835 12.054 12.166 12.157 12.864 12.147 12.476 12.579 12.478 12.073 11.9 12.662 12.187 12.097 12.358 12.161 12.031 11.905 12.027 11.945 11.737 12.193 12.002 12.037 12.12 12.071 11.876 12.199 12.133 12.121 12.221 12.068 12.332 12.025 12.084 12.116 12.059 12.293 12.284 12.439 12.251 12.302 12.108 11.97 12.122 11.697 12.348 12.33 11.868 12.007 11.668 11.803 12.144 11.805 12.124 11.485 12.0 11.622 11.578 11.915 12.148 12.098 12.41 12.245 12.3 12.202 12.306 12.235 12.612 12.376 12.259 12.327 12.572 12.117 12.028 12.107 12.416 12.086 11.783 12.09 12.262 12.371 12.229 12.356 11.721 12.109 11.987 12.134 12.179 12.079 11.896 12.045 12.074 12.102 12.04 11.909 12.012 12.149 12.096 12.257 12.188 11.913 11.866 13.204 12.357 12.445 12.055 12.424 11.825 12.444 11.711 12.099 12.38 12.094 12.101 11.915 11.985 11.867 11.903 11.944 12.772 12.139 12.041 12.191 11.767 11.733 11.541 11.93 12.215 12.231 11.974 12.098 11.962 12.041 12.05 11.887 11.567 11.958 12.009 12.316 11.911 12.097 12.023 12.393 12.432 12.005 12.215 12.177 12.44 11.999 11.895 12.213 12.045 11.777 11.805 12.092 11.915 12.096 11.911 11.786 11.969 11.996 12.331 12.087 12.214 12.059 12.223 12.132 12.965 12.486 11.776 12.377 12.44 12.713 12.672 12.403 11.926 12.095 12.077 11.74 12.043 11.971 12.159 12.315 12.622 12.546 12.257 12.195 11.954 12.445 12.356 12.037 12.588 12.584 12.591 11.824 12.203 12.284 11.683 12.507 12.739 12.418 12.33 12.232 12.518 12.46 13.047 12.6 12.596 12.145 12.298 12.597 12.781 12.387 13.078 12.32 168.9907577_MZ Glycerone phosphate Un 1.0 None None None None C3H7O6P None None None 11.616 11.909 11.983 12.49 12.295 11.545 12.026 12.256 12.024 12.449 12.854 12.383 12.523 12.573 12.036 12.667 12.359 11.749 11.986 11.74 12.276 11.964 11.778 12.003 12.009 12.683 12.257 12.294 11.903 11.968 12.041 12.16 12.471 12.286 12.45 12.182 12.586 12.589 12.698 12.453 12.105 12.014 12.466 12.573 12.354 12.271 12.067 12.523 12.156 11.93 11.921 12.064 13.398 12.331 12.29 12.453 12.418 12.308 12.455 12.678 12.025 12.31 12.597 12.362 12.271 12.247 12.398 12.294 11.871 12.304 11.858 11.942 12.183 12.07 12.265 11.998 11.83 11.719 12.046 12.083 12.029 12.501 12.127 12.003 12.24 11.928 12.318 12.077 12.16 12.15 12.489 12.005 12.412 12.452 11.662 12.194 12.003 11.824 12.152 12.069 12.133 12.013 12.254 12.433 12.331 11.963 12.114 12.219 12.349 12.636 12.467 12.285 12.186 12.033 12.348 11.778 11.748 12.395 11.968 12.381 12.194 12.336 11.698 12.104 12.305 14.472 14.27 15.114 15.923 15.385 15.446 15.124 14.826 16.101 15.957 15.201 12.248 11.758 11.97 12.112 12.272 12.287 11.958 12.301 11.905 11.673 12.157 12.406 12.27 12.191 12.115 12.485 11.933 11.984 11.932 12.135 12.428 12.238 12.337 12.343 12.269 12.477 12.782 12.434 11.712 11.733 12.282 12.07 11.914 12.173 12.166 12.479 12.562 11.83 12.403 12.342 12.148 12.309 11.916 12.178 12.378 12.205 12.155 12.576 12.218 12.089 12.186 12.426 12.263 12.355 12.506 12.676 12.205 11.955 12.24 12.595 12.108 12.314 11.752 12.24 12.756 12.226 12.187 12.378 12.387 12.14 12.227 12.559 12.492 12.424 12.549 12.462 11.837 12.135 12.494 12.25 12.107 12.704 12.208 12.188 11.608 11.794 12.599 12.372 12.189 12.016 11.428 11.505 12.252 11.855 12.806 11.807 12.475 11.744 12.264 11.591 11.89 12.233 12.553 12.164 12.353 12.15 12.541 11.932 12.1 12.223 11.961 12.093 12.015 12.286 12.456 12.352 11.731 12.871 12.187 12.697 12.03 11.686 12.265 11.925 12.42 11.799 11.98 12.288 12.034 12.095 12.156 12.282 12.942 12.185 12.252 11.881 11.968 12.237 12.358 12.012 12.205 12.392 12.236 12.007 11.952 11.843 12.033 11.744 12.276 12.604 12.228 12.163 11.964 12.101 12.459 12.182 12.196 12.149 12.268 12.165 12.127 12.308 12.227 12.071 12.664 11.927 11.822 12.326 12.521 12.078 12.032 11.78 12.109 12.32 12.342 12.344 12.109 12.548 11.907 12.06 12.175 12.169 11.88 12.25 12.195 12.173 11.961 11.811 11.915 12.5 12.401 12.27 12.056 12.256 12.917 12.518 12.093 11.915 12.802 11.732 11.992 11.809 15.384 15.668 15.304 16.076 15.961 16.468 16.248 15.283 16.334 15.465 15.224 11.915 11.915 12.419 11.903 12.145 12.14 12.243 12.193 11.726 11.59 12.003 12.397 11.898 12.15 11.938 12.302 11.972 12.065 12.066 12.191 12.51 12.338 12.146 12.15 12.171 12.084 12.205 12.143 12.43 12.378 12.654 12.267 12.562 12.214 12.441 11.986 11.932 12.267 11.842 12.247 11.74 12.2 11.59 12.107 11.969 12.055 11.82 12.459 11.899 12.529 12.384 12.208 12.134 12.089 11.82 11.822 12.021 12.115 12.38 11.987 12.117 12.03 12.235 12.41 11.869 11.899 12.162 12.045 12.34 12.345 12.398 12.38 11.607 11.787 11.804 12.163 11.913 11.738 11.918 11.82 11.564 12.164 11.722 12.065 12.515 11.919 12.045 11.716 11.726 11.971 12.11 12.074 11.858 11.827 12.114 12.49 11.997 12.105 11.977 12.129 12.312 12.182 12.181 12.199 12.12 12.466 12.499 12.157 11.819 12.516 12.301 12.345 12.255 12.03 11.929 12.67 12.351 12.697 11.949 12.892 12.451 12.044 12.3 12.317 12.661 11.72 12.118 12.623 11.847 12.07 12.13 12.677 12.112 12.667 12.259 12.056 12.161 13.21 12.984 12.304 12.233 11.98 12.308 11.936 11.988 12.142 12.497 12.595 12.653 12.047 12.317 12.12 12.034 11.98 12.193 12.512 12.232 12.603 12.127 12.387 12.045 12.31 12.254 14.124 12.498 12.277 12.495 11.705 12.059 11.904 12.293 11.897 12.151 12.369 12.456 12.251 12.152 12.386 12.217 11.912 12.044 12.311 12.294 12.142 12.185 12.248 12.138 12.174 12.04 12.254 12.418 12.388 12.555 12.062 12.169 12.212 12.563 12.094 12.256 12.049 12.42 11.917 11.997 12.194 12.248 12.12 12.915 12.553 12.38 12.321 12.279 12.765 12.107 12.247 12.134 11.841 12.032 12.013 12.602 11.771 12.05 12.498 11.885 12.225 11.981 12.133 15.758 16.443 12.335 12.572 12.148 12.202 12.621 12.244 12.819 11.823 12.167 12.388 12.19 13.063 12.441 12.352 12.536 12.612 12.297 12.409 12.316 12.268 12.396 12.65 12.388 12.605 12.129 12.486 12.651 12.468 11.783 12.49 12.302 171.0065094_MZ Glycerol 3-phosphate Un 1.0 None None None None Glycerol 3-phosphate is a chemical intermediate in the glycolysis metabolic pathway. It is commonly confused with the similarly named glycerate 3-phosphate or glyceraldehyde 3-phosphate. Glycerol 3-phosphate is produced from glycerol, the triose sugar backbone of triglycerides and glycerophospholipids, by the enzyme glycerol kinase. Glycerol 3-phospate may then be converted by dehydrogenation to dihydroxyacetone phosphate (DHAP) by the enzyme glycerol-3-phosphate dehydrogenase. DHAP can then be rearranged into glyceraldehyde 3-phosphate (GA3P) by triose phosphate isomerase (TIM), and feed into glycolysis. The glycerol 3-phosphate shuttle is used to rapidly regenerate NAD+ in the brain and skeletal muscle cells of mammals (wikipedia). C3H9O6P, Beta-Glycerophosphoric acid None None None 15.641 16.571 16.532 17.756 17.393 15.681 17.024 15.141 17.028 16.997 16.894 17.209 17.705 17.129 17.31 16.629 17.14 17.074 17.078 17.354 16.812 16.775 16.705 17.299 17.3 17.43 16.901 16.877 16.807 16.579 17.19 17.297 17.524 17.349 17.121 16.751 17.089 16.577 17.257 17.214 16.751 16.817 17.456 17.535 17.59 17.358 16.662 17.56 17.476 17.324 17.184 17.172 16.759 17.676 16.749 16.871 16.823 17.23 17.537 17.131 16.934 17.174 16.938 17.2 16.995 17.481 17.175 16.988 16.973 17.199 16.535 16.817 17.259 16.712 16.413 16.565 16.647 17.073 17.054 16.958 17.258 17.199 17.384 17.294 16.693 16.845 17.065 16.516 16.786 16.768 17.539 16.988 16.945 17.022 16.625 17.006 17.088 17.242 16.919 16.768 16.665 17.031 17.372 16.406 16.941 16.362 16.712 17.434 16.688 17.084 17.275 16.728 16.988 16.923 17.204 16.786 17.222 15.564 16.978 16.776 16.724 16.79 16.722 17.336 17.332 14.374 14.767 17.127 17.468 17.068 16.495 17.515 17.45 17.12 16.879 16.946 16.656 13.922 13.96 16.594 17.03 16.928 16.481 17.243 16.91 16.604 16.68 16.779 16.97 17.09 17.075 16.594 16.952 17.129 16.544 16.695 16.987 16.653 16.573 16.849 17.426 17.258 16.688 16.805 17.054 17.0 17.49 16.78 16.935 16.361 16.614 17.334 17.352 16.539 16.774 16.742 17.349 17.146 16.634 16.671 17.185 17.426 17.151 16.853 16.963 16.611 17.592 16.864 16.507 16.883 17.076 17.156 16.913 16.829 16.707 17.091 17.056 17.131 17.154 17.424 16.97 16.688 17.102 17.419 16.985 16.813 17.496 17.365 17.601 16.869 17.259 17.263 16.894 17.051 16.9 17.168 17.114 16.985 17.241 17.004 14.428 14.709 17.616 18.671 16.792 17.163 14.362 14.245 16.89 16.546 16.679 16.83 17.464 16.886 16.494 16.036 17.076 17.087 17.051 16.821 16.971 17.236 16.908 16.645 16.919 16.757 16.717 16.68 16.725 16.917 16.896 17.349 17.274 17.115 16.833 16.92 16.862 16.435 16.716 17.151 17.449 17.148 17.074 16.751 16.701 17.134 17.178 17.249 17.159 16.92 17.191 17.075 16.87 17.306 16.543 16.911 16.612 17.044 17.351 17.368 16.818 16.611 17.177 17.134 17.288 17.099 17.108 17.47 17.23 17.058 17.077 17.51 17.125 17.375 17.443 17.04 16.764 17.893 17.342 17.514 17.29 16.975 17.048 16.78 17.188 16.896 17.394 17.491 17.694 17.744 17.06 16.966 16.985 16.853 16.711 17.015 17.14 17.455 16.999 16.608 16.555 17.078 16.996 16.723 16.761 16.483 16.627 17.199 17.022 16.539 17.499 17.025 16.616 16.564 16.695 16.414 16.451 16.749 16.785 16.924 16.626 16.415 16.546 17.194 17.341 17.066 16.981 17.105 17.193 16.91 16.552 16.672 16.548 16.732 16.754 16.554 17.253 16.985 16.486 17.375 17.498 17.028 17.012 17.19 17.092 16.615 17.143 16.658 16.726 17.195 16.906 16.743 17.705 17.513 16.99 16.72 16.713 17.283 17.333 17.358 17.237 16.916 16.951 17.528 16.765 16.938 17.338 17.275 16.901 16.88 17.172 16.578 16.789 16.46 16.827 17.075 17.196 16.687 17.283 16.948 16.956 17.03 16.597 16.942 16.434 17.093 17.717 17.011 16.773 17.778 16.55 16.921 16.566 17.157 16.837 16.96 17.212 16.729 16.443 17.58 17.089 16.293 16.957 16.275 17.009 16.678 16.788 16.705 17.228 17.162 17.144 16.962 17.04 17.174 17.286 16.914 16.948 16.979 17.13 17.31 17.163 17.014 16.741 16.689 16.92 16.727 16.864 16.552 17.387 17.077 17.331 16.914 17.069 16.97 16.95 16.633 17.031 17.317 17.224 16.508 16.9 17.255 16.611 17.31 17.438 17.427 17.434 17.418 17.631 16.794 16.597 16.537 17.134 16.981 17.094 17.062 17.147 16.606 16.843 17.076 17.174 16.61 17.429 16.873 17.081 17.102 16.933 17.443 17.437 17.355 16.786 16.887 16.622 16.948 16.493 16.141 17.286 17.307 16.954 17.169 16.862 17.045 17.076 16.896 17.19 16.902 17.138 17.028 16.873 16.741 17.169 17.47 16.764 16.874 17.17 17.333 16.566 16.576 16.968 16.909 17.478 17.344 17.056 17.171 17.172 16.707 16.896 17.007 16.732 16.915 17.016 15.953 16.98 17.204 17.392 17.345 17.368 16.824 16.661 17.022 16.871 17.256 16.663 17.609 17.232 17.466 17.295 17.101 17.263 17.297 16.873 16.695 17.009 17.55 17.077 17.24 17.005 16.894 17.154 16.9 17.087 16.616 17.579 17.184 16.544 17.575 16.864 17.064 17.252 16.382 16.946 16.859 17.253 16.676 16.44 16.709 17.066 17.222 17.671 17.308 17.087 16.972 16.686 16.976 16.761 17.106 17.016 17.022 17.284 17.099 17.215 17.887 17.515 17.644 17.555 16.782 16.651 17.21 17.371 17.409 17.35 17.743 17.548 16.927 17.377 16.404 17.43 17.561 171.1390527_MZ Capric acid Un 1.0 None None None None Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21). C10H20O2 None None None 13.604 13.262 13.329 13.749 13.63 13.869 13.204 13.044 13.417 14.099 13.687 13.254 13.65 13.373 14.093 13.447 13.458 13.204 13.3 13.643 13.77 13.05 13.268 12.972 13.84 13.804 15.394 13.245 13.695 14.737 13.438 13.672 13.58 13.27 14.691 13.207 13.212 13.766 13.299 13.766 13.773 12.86 13.533 13.6 13.543 13.454 14.494 13.426 13.277 13.371 13.608 14.844 14.287 13.415 13.225 13.728 13.037 13.14 14.045 13.367 13.574 13.922 13.227 13.408 13.755 13.062 13.308 13.613 13.216 13.675 13.84 13.62 13.082 13.057 12.856 13.474 13.079 13.344 13.764 13.526 13.01 13.887 13.041 12.59 12.806 13.341 14.962 13.586 13.323 13.181 13.292 13.275 13.823 12.907 13.074 13.594 13.498 13.003 13.308 13.151 14.012 12.974 13.474 13.108 13.187 13.831 14.112 13.441 13.408 13.298 13.216 13.116 13.386 13.394 13.052 13.048 13.093 12.912 13.356 13.693 12.924 13.008 13.276 13.187 13.272 13.023 12.998 13.248 13.308 12.561 13.518 14.023 13.057 13.423 13.284 13.581 13.521 13.568 13.637 13.485 13.932 13.534 13.805 13.485 13.55 13.674 13.285 13.341 12.987 13.272 13.266 14.054 13.258 13.979 13.532 13.86 13.765 13.605 13.324 13.796 13.301 13.733 13.468 13.428 14.32 13.299 13.428 13.342 13.208 13.336 14.171 13.751 13.67 13.051 13.419 13.079 13.157 13.662 13.411 13.095 13.737 13.054 13.506 13.503 13.204 13.25 13.512 13.693 13.049 14.893 13.476 13.454 13.542 13.757 13.075 13.177 13.831 13.62 13.401 13.547 13.323 13.304 13.411 13.85 13.082 13.217 13.033 14.378 13.029 13.276 13.279 13.813 13.396 13.11 13.535 12.914 13.218 13.428 13.058 13.324 13.149 13.172 13.331 13.788 13.005 13.328 13.133 13.108 13.566 13.226 14.185 14.147 13.969 13.905 13.467 13.382 13.616 13.725 13.888 13.766 13.317 13.034 13.762 13.551 13.379 13.415 13.395 13.557 13.628 13.714 13.37 13.731 13.825 13.649 13.802 13.627 13.547 13.85 13.467 13.982 13.683 13.116 13.896 12.694 13.228 13.387 13.183 13.597 13.141 13.488 13.825 12.914 12.506 12.901 13.193 13.637 13.248 13.235 13.178 13.348 13.486 13.897 13.458 13.336 13.521 13.681 13.668 13.618 13.48 13.618 13.088 13.495 13.778 13.156 13.12 12.912 13.777 13.41 13.507 13.647 12.962 13.266 13.353 13.125 13.698 13.507 13.556 13.128 13.826 13.513 13.928 13.59 13.166 13.413 13.41 13.285 13.349 13.12 13.082 13.354 12.782 13.175 13.397 13.83 14.011 13.269 13.105 13.472 13.441 14.155 14.105 13.112 13.61 13.949 14.764 13.271 13.428 13.168 13.486 13.446 13.371 13.802 13.221 13.524 13.604 13.237 13.416 13.702 13.501 13.285 13.391 13.604 13.904 13.244 13.47 13.757 13.755 13.372 14.091 13.345 13.333 13.347 13.39 14.253 13.426 13.298 13.28 13.689 13.642 13.461 13.032 13.782 13.901 13.483 13.276 13.736 13.41 13.375 13.449 13.608 13.059 13.492 13.461 13.411 13.845 13.307 13.185 13.164 13.695 13.646 13.047 13.501 13.554 13.41 13.806 13.61 13.371 13.283 13.587 13.465 13.485 13.486 13.685 13.251 13.14 13.878 13.283 13.837 13.051 13.327 13.666 13.655 13.423 12.957 13.507 13.191 13.333 13.868 13.438 13.856 13.094 13.884 13.513 13.047 13.342 13.162 13.481 13.356 12.916 13.464 13.634 13.512 13.378 13.347 13.245 13.101 13.893 15.227 13.485 13.709 14.112 13.222 13.418 13.332 13.512 13.676 13.55 14.054 12.709 13.33 13.261 13.625 13.391 13.927 13.908 13.539 13.317 13.225 13.536 13.426 13.45 13.356 13.51 13.599 12.87 13.498 13.626 12.809 13.048 13.139 13.352 13.462 13.382 13.734 14.341 13.325 13.02 13.347 13.103 13.095 12.888 13.204 13.606 13.21 13.456 13.23 13.343 13.915 13.596 13.69 13.262 13.903 13.294 13.168 14.482 13.64 13.391 14.033 14.059 13.313 13.223 13.254 14.156 13.115 13.205 13.313 13.422 13.495 13.351 13.18 13.756 13.802 13.191 13.072 13.204 13.745 13.27 13.124 13.896 13.925 13.651 13.543 13.398 13.225 13.707 13.396 13.172 13.587 13.555 13.512 13.449 13.143 13.169 13.723 13.536 13.493 13.445 13.257 13.171 13.042 13.44 13.245 13.324 13.74 13.589 13.446 13.116 13.368 13.657 12.981 13.065 13.281 13.576 13.538 13.399 13.279 13.828 13.614 13.143 13.549 13.121 12.765 12.972 13.681 13.152 13.391 13.371 13.298 13.072 13.736 14.58 12.845 13.112 13.325 13.534 13.662 13.597 13.809 13.215 13.322 13.476 13.817 13.285 14.183 12.976 13.779 13.362 12.918 14.269 13.776 13.446 14.088 13.577 13.71 13.689 13.599 13.824 13.66 13.674 13.744 13.374 13.167 13.245 12.911 13.271 13.197 13.656 13.246 173.0087921_MZ Dehydroascorbic acid Un 1.0 None None None None Dehydroascorbic acid is the oxidized form of vitamin C. Reduced Vitamin C concentrations in the brain exceed those in blood by 10 fold. Dehydroascorbic acid readily enters the brain and is retained in the brain tissue in the form of ascorbic acid (ascorbic acid is not able to cross the blood-brain barrier). Therefore, transport of dehydroascorbic acid by the Glucose Transporter 1 (GLUT1, Glucose transporters are integral membrane glycoproteins involved in transporting glucose into most cells. GLUT1 is a major glucose transporter in the mammalian blood-brain barrier. It is present at high levels in primate erythrocytes and brain endothelial cells.) is a mechanism by which the brain acquires vitamin C. (OMIM 138140). C6H6O6, cis-Aconitic acid, trans-Aconitic acid None None None 13.012 13.134 12.955 13.819 13.274 13.333 13.546 14.492 13.048 12.463 13.281 13.387 12.872 15.553 13.842 13.859 14.28 13.323 13.239 13.615 14.184 13.374 13.391 12.967 13.638 13.848 13.282 13.629 13.222 13.106 13.432 12.775 14.311 13.853 13.68 13.036 12.643 12.876 14.57 15.409 14.042 13.511 13.342 13.238 13.689 13.178 12.983 13.263 12.961 13.325 13.4 13.138 12.257 12.742 12.954 12.963 12.988 13.381 13.253 13.597 15.244 15.575 13.183 13.529 13.804 13.114 14.174 14.187 13.905 13.241 12.976 13.117 13.299 13.153 13.285 14.176 12.823 13.112 13.332 13.208 13.82 13.426 13.536 13.577 13.236 13.354 13.327 13.265 14.809 14.235 13.677 13.478 13.216 12.975 13.142 13.701 13.338 13.462 13.232 13.09 13.82 13.557 13.136 15.325 12.825 13.27 13.379 15.937 14.469 13.131 14.523 13.507 13.242 13.11 13.706 13.291 12.982 13.143 13.389 15.601 13.276 13.244 13.441 13.545 12.991 12.336 12.795 13.322 13.628 13.212 13.327 13.815 13.574 14.824 14.253 13.005 13.524 13.013 13.582 12.201 13.742 13.58 13.317 13.32 13.353 13.195 13.275 12.853 13.24 13.233 14.079 13.737 13.438 13.46 13.1 12.815 15.295 12.969 13.153 13.4 13.498 13.388 14.088 14.195 13.319 12.962 13.596 13.16 12.868 13.414 13.441 13.516 13.256 13.37 13.625 13.693 13.18 13.542 13.999 15.531 12.817 12.994 13.526 13.796 13.189 13.01 12.995 13.443 13.556 13.276 12.892 12.789 13.464 13.35 12.994 13.368 13.46 13.432 13.568 13.502 13.409 13.868 13.5 13.389 12.856 13.74 14.14 13.119 13.443 12.761 13.218 13.504 13.481 13.276 12.787 13.115 13.039 14.581 14.056 13.191 12.257 12.684 13.106 13.59 13.658 14.543 13.99 13.863 13.497 13.223 13.029 13.141 13.623 13.181 13.143 13.132 13.324 13.649 13.513 13.592 13.465 14.705 14.078 13.531 13.042 13.552 12.742 14.699 14.895 14.383 13.849 13.385 13.459 14.612 13.785 13.545 13.616 13.086 13.251 13.955 13.206 13.244 12.868 12.377 13.507 13.371 13.504 13.005 13.663 13.595 13.338 13.619 13.428 13.339 14.794 12.632 13.584 13.543 12.779 13.562 13.509 13.769 13.724 13.871 13.661 13.507 13.688 13.521 13.458 13.368 14.299 13.59 13.402 14.624 13.6 13.903 13.394 13.295 14.723 13.356 13.394 13.046 13.926 13.994 13.482 13.247 13.304 13.678 13.475 13.571 13.703 14.627 13.128 14.353 15.044 13.257 13.224 13.694 15.282 14.64 14.762 15.344 14.708 13.428 13.516 13.176 13.31 13.507 13.575 13.672 13.326 13.361 13.062 13.584 13.153 12.608 15.064 12.544 14.178 13.577 13.556 13.323 13.295 13.467 13.629 13.626 13.566 13.525 13.713 13.356 13.138 13.094 13.46 14.156 13.39 13.387 13.565 13.47 13.244 14.544 13.425 13.294 13.158 13.485 13.437 13.146 13.287 12.934 13.658 12.969 13.992 13.381 13.505 13.883 13.737 12.645 13.698 13.371 13.7 12.819 13.301 13.627 13.334 13.786 13.147 13.469 13.342 13.257 13.572 13.049 13.553 14.138 13.521 13.129 13.309 13.335 13.89 15.285 13.447 13.321 13.165 13.598 13.015 13.909 13.284 13.503 14.361 13.693 13.379 13.093 12.298 13.371 13.151 13.667 13.174 13.696 13.661 15.187 14.126 13.848 13.477 12.922 13.174 14.092 13.35 14.513 13.466 13.21 13.373 13.349 13.16 12.716 14.37 13.342 13.651 13.632 13.345 13.102 14.161 13.501 13.687 13.611 13.0 12.922 13.308 13.088 13.241 13.446 13.432 13.086 13.372 13.632 13.288 13.512 13.358 13.206 13.447 13.526 13.583 15.558 14.749 13.823 12.855 13.478 14.718 12.682 13.651 13.633 13.474 14.361 13.548 15.494 13.43 13.083 13.276 13.203 13.534 13.042 13.68 14.358 13.829 13.429 14.25 12.989 13.076 13.493 13.464 12.967 13.442 13.792 13.178 13.293 12.699 13.075 12.747 13.231 13.885 12.887 13.455 13.296 12.646 14.157 13.007 13.161 13.057 13.435 13.79 12.949 14.085 12.885 13.397 13.603 14.151 13.477 14.051 13.893 12.92 13.161 13.236 13.44 13.468 13.258 13.216 13.408 13.363 13.366 13.317 13.598 13.336 13.084 13.188 12.889 13.315 13.726 13.837 13.562 13.931 13.635 13.168 12.995 15.164 13.957 12.805 13.656 13.614 13.629 13.241 13.326 13.894 13.423 14.303 13.518 13.933 13.646 13.721 13.335 13.029 12.809 13.229 13.337 13.569 13.49 13.385 13.722 13.47 13.827 13.027 13.267 13.491 13.341 13.533 13.233 13.617 13.466 13.211 12.649 14.22 13.353 12.56 12.887 13.443 13.161 14.113 13.402 13.021 13.644 13.547 12.828 13.4 13.439 12.821 13.549 13.636 13.838 13.399 13.36 13.285 13.036 12.829 13.481 13.429 13.491 13.211 12.793 13.313 12.579 14.106 13.537 173.0566678_MZ N-Acetylasparagine Un 1.0 None None None None N-Acetylasparagine is produced by degradation of asparagine and identified in human urine. C6H10N2O4, Formiminoglutamic acid None None None 11.726 12.158 11.982 12.49 12.081 12.346 11.77 12.028 12.171 12.399 12.027 12.013 12.516 12.342 12.469 12.644 12.608 12.456 12.264 12.331 12.032 12.543 12.125 12.633 12.427 12.33 12.13 12.698 11.676 11.91 12.526 12.29 12.043 11.875 11.958 12.524 12.456 12.214 12.201 12.171 12.161 12.047 12.224 12.649 12.401 12.158 12.12 11.917 12.278 12.18 12.549 12.012 12.174 11.899 12.401 12.523 12.114 12.512 12.06 12.248 12.334 11.844 12.241 12.529 12.474 12.575 12.427 12.891 12.531 12.507 12.518 12.493 12.615 12.627 13.021 12.698 12.553 12.869 11.701 12.348 12.893 12.454 12.243 12.24 11.932 12.586 12.592 12.034 12.206 12.317 12.202 12.137 12.265 12.506 13.007 12.511 12.556 12.167 12.396 12.723 12.105 12.334 11.85 11.882 12.564 12.27 12.354 12.297 12.405 12.37 12.492 14.205 12.296 11.979 12.23 11.87 12.084 12.96 11.864 12.327 12.15 12.221 11.956 12.583 12.559 12.66 12.365 11.901 12.023 12.429 12.157 12.028 11.752 12.882 12.908 12.389 12.134 12.044 12.057 12.229 12.207 12.431 11.525 12.139 12.027 11.6 11.655 11.98 12.061 11.962 11.848 11.773 12.252 12.411 11.821 12.013 12.03 12.201 12.466 12.364 12.596 12.464 12.613 12.586 12.16 12.026 12.634 12.462 12.583 12.365 12.782 12.964 12.653 12.606 12.32 12.189 11.92 11.742 11.876 12.254 11.867 12.067 11.901 11.711 11.942 12.186 12.308 12.178 12.037 11.995 12.442 12.225 12.797 12.036 11.984 11.923 11.756 12.113 12.582 12.223 12.008 12.202 12.081 11.884 12.213 12.086 12.245 11.726 12.154 11.96 12.234 12.059 12.403 12.908 12.329 12.538 12.11 12.382 12.305 12.528 12.278 12.187 12.339 11.929 12.761 12.205 12.236 12.08 12.776 12.625 12.502 12.241 12.053 11.854 11.953 11.45 11.852 11.606 12.176 12.051 11.987 12.119 12.075 11.831 12.257 12.191 12.028 11.724 11.864 12.074 12.812 12.116 12.103 12.337 12.216 11.802 12.043 12.046 12.022 11.713 12.431 11.902 11.64 12.579 12.392 12.199 11.912 12.097 12.657 12.295 12.136 12.421 12.576 12.864 12.363 12.046 12.838 12.765 13.167 12.392 12.635 12.672 11.873 12.034 12.214 12.372 11.871 12.108 12.178 12.333 12.6 12.78 12.298 12.656 12.672 12.484 12.618 12.853 12.436 12.616 12.154 12.305 12.111 12.651 12.389 12.125 12.499 11.837 12.251 12.645 12.594 12.816 12.331 12.72 12.475 12.831 12.915 12.552 12.647 12.57 12.489 12.449 11.712 11.748 11.691 11.884 12.026 11.975 11.973 11.943 12.113 12.076 11.729 11.824 12.114 11.635 11.578 11.741 12.11 12.192 11.868 12.032 12.025 12.306 12.252 12.296 12.368 12.559 12.59 12.317 11.855 11.801 12.044 12.041 11.737 12.006 12.167 11.917 11.53 12.619 12.237 11.921 11.788 12.131 12.304 12.887 12.051 11.612 12.408 12.168 12.297 11.703 11.876 12.028 11.949 11.775 11.92 12.039 12.143 12.067 11.931 11.933 11.934 12.121 12.154 11.92 12.431 12.161 11.946 11.903 11.961 11.966 12.342 11.995 11.867 11.981 12.326 12.051 12.327 12.573 12.214 12.201 11.993 12.135 12.148 12.3 12.42 11.978 12.122 12.442 12.474 11.941 11.888 12.236 12.139 11.932 11.765 12.032 13.235 12.212 11.992 12.027 12.102 12.094 12.463 12.181 12.344 12.043 12.4 12.521 12.267 12.218 12.487 12.611 12.503 12.425 11.688 11.526 11.934 11.937 12.105 12.061 12.237 12.158 12.019 12.199 11.934 12.028 12.249 12.345 12.114 12.032 12.258 12.265 11.924 11.888 12.077 12.208 12.346 12.445 12.377 12.236 11.896 12.067 12.009 11.705 12.599 12.549 12.533 13.347 12.035 11.964 12.014 11.913 12.227 12.167 12.188 12.281 11.973 12.589 12.263 12.191 11.938 12.657 12.255 12.461 11.859 11.666 12.075 12.294 12.029 11.695 11.552 12.034 11.89 11.837 11.794 11.936 12.013 11.765 12.247 12.113 12.374 11.925 12.995 12.414 12.651 12.015 12.145 11.802 12.233 12.538 12.494 12.238 12.385 12.252 12.123 12.403 12.144 12.085 12.462 11.902 12.215 12.464 12.362 12.586 12.366 12.463 12.36 12.515 12.554 12.033 11.948 12.158 12.258 12.257 12.142 11.909 12.191 12.136 12.302 12.004 12.111 12.266 12.117 12.551 12.719 12.298 12.3 12.762 12.141 12.24 11.875 12.37 12.69 12.497 12.164 12.303 12.439 12.159 12.321 12.803 12.501 12.449 12.514 12.903 12.092 12.59 12.327 12.382 12.64 12.395 12.669 11.92 12.023 12.457 12.605 12.316 12.047 12.506 13.449 12.182 11.928 12.415 12.579 12.828 12.723 12.336 12.546 12.7 12.272 12.61 12.511 12.577 12.761 11.968 11.982 11.9 12.4 12.248 12.725 12.496 12.534 12.668 12.92 11.981 11.809 12.573 174.0407174_MZ N-Acetyl-L-aspartic acid Un 1.0 None None None None N-Acetylaspartic acid is a derivative of aspartic acid. It is the second most concentrated molecule in the brain after the amino acid glutamate. It is synthesized in neurons from the amino acid aspartate and acetyl coenzyme A. The various functions served by N-acetylaspartic acid are still under investigation, but the primary proposed functions include:. 1) A neuronal osmolyte that is involved in fluid balance in the brain 2) A source of acetate for lipid and myelin synthesis in oligodendrocytes, the glial cells that myelinate neuronal axons 3) A precursor for the synthesis of the important neuronal dipeptide N-acetylaspartylglutamate 4)N-Acetylaspartic acid may also be involved in energy production from the amino acid glutamate in neuronal mitochondria. C6H9NO5, N-Formyl-L-glutamic acid None None None 12.585 12.32 11.822 13.363 13.307 12.928 13.008 12.529 13.369 12.016 12.412 12.642 13.148 13.58 12.801 12.577 13.016 12.041 12.391 12.397 13.588 13.064 12.741 12.862 12.562 12.206 12.205 13.117 12.99 12.597 12.661 11.995 13.23 12.091 12.6 12.684 12.591 13.761 13.71 15.098 13.287 12.704 12.806 12.681 12.222 12.213 11.688 12.028 11.956 12.269 12.302 11.934 11.632 11.942 13.536 12.061 12.52 12.567 12.222 12.43 13.832 13.732 15.928 12.257 12.888 12.141 13.121 14.785 13.467 13.127 12.763 12.748 12.692 13.133 13.893 12.472 13.415 12.779 12.655 12.261 13.437 12.183 12.442 13.129 12.301 13.057 12.489 12.356 13.968 13.693 12.36 12.499 12.051 12.286 12.749 12.308 12.422 12.836 13.058 13.537 13.124 13.849 12.371 13.536 13.212 12.255 12.428 15.129 12.848 12.572 12.553 13.71 13.549 13.013 12.573 12.086 11.742 12.514 12.347 15.255 12.11 13.165 12.57 12.645 12.887 11.525 11.765 12.171 12.699 12.048 12.373 12.493 11.772 15.496 13.293 11.827 12.904 12.166 12.429 12.957 12.961 13.573 12.558 12.946 12.442 12.611 12.394 13.295 12.747 12.42 12.118 13.044 13.422 13.108 12.668 12.389 13.551 13.142 12.329 12.986 12.368 12.996 12.699 12.175 12.995 13.65 11.947 11.866 12.215 12.495 13.695 13.169 12.758 12.699 12.614 12.711 12.49 12.55 13.298 14.533 11.713 12.431 12.304 11.82 12.469 12.69 11.99 12.551 12.877 12.249 12.178 12.385 12.719 12.483 12.24 12.265 12.923 13.074 12.581 12.142 13.937 13.128 12.663 12.466 12.825 12.827 12.831 12.81 13.406 11.827 12.572 13.03 12.73 13.043 11.596 12.538 12.292 14.988 12.903 12.655 11.942 11.718 13.669 12.104 12.826 12.673 12.624 12.657 13.57 13.3 11.976 12.017 12.214 12.811 12.228 13.141 12.195 12.2 12.834 13.419 11.789 13.782 14.476 13.24 12.501 12.422 13.794 14.342 13.56 14.49 13.289 12.653 13.336 14.237 12.866 13.706 12.514 12.14 12.699 12.782 12.812 12.837 12.824 12.854 13.531 13.994 13.282 11.99 13.153 13.506 12.309 12.549 12.647 12.664 12.708 12.272 13.111 12.662 12.559 12.689 12.577 12.701 12.99 12.304 12.598 12.634 12.769 12.067 12.317 12.55 12.151 12.917 12.473 12.076 12.386 12.394 13.124 12.625 12.854 12.815 11.968 11.663 12.1 11.843 12.063 11.952 12.175 12.468 12.042 12.198 12.227 13.043 11.571 14.338 14.075 13.299 13.286 12.517 13.973 13.086 12.454 13.661 16.059 12.399 12.141 12.286 11.728 13.009 13.122 12.698 12.842 12.449 11.618 12.443 12.442 11.777 14.448 13.158 12.193 12.827 12.394 13.171 12.365 13.051 12.535 12.97 13.303 12.931 13.246 13.976 12.242 11.764 12.17 14.13 13.29 12.703 13.439 13.101 12.376 14.347 12.342 12.773 12.559 12.348 13.094 13.997 12.462 13.894 12.899 12.251 13.469 12.451 12.271 12.002 12.664 12.118 12.712 12.533 12.347 11.884 11.978 13.074 12.906 11.86 12.625 12.009 12.236 12.65 12.582 12.23 12.718 14.225 13.359 13.214 12.757 12.874 13.21 14.033 13.024 13.264 12.774 13.21 12.3 12.907 13.144 13.774 13.122 14.139 13.082 12.634 12.256 13.168 12.383 13.181 12.718 13.627 12.883 15.425 13.336 13.434 12.913 13.073 12.47 13.525 12.599 12.92 13.245 12.42 12.492 12.584 13.026 12.734 14.174 13.021 13.395 12.886 12.155 11.717 12.364 11.868 12.555 12.354 12.723 12.549 12.567 12.719 12.673 12.454 12.394 12.366 13.079 13.45 12.008 12.556 12.258 11.643 12.323 12.525 12.658 15.196 15.3 13.261 12.219 12.723 12.259 12.492 13.101 13.296 13.101 12.966 12.365 13.703 12.2 12.12 12.555 12.408 12.141 12.854 11.883 12.65 13.685 13.212 12.507 12.682 13.088 13.114 13.073 11.237 12.72 13.262 12.449 12.596 12.113 12.159 12.013 12.467 13.006 12.48 13.344 12.638 12.5 13.674 11.751 12.368 13.521 12.785 12.552 11.992 12.556 12.622 13.065 12.651 14.318 12.653 12.799 12.971 12.525 12.025 12.406 12.301 12.579 12.274 12.419 13.381 12.356 12.887 12.644 12.634 12.362 12.916 12.72 13.094 12.129 13.239 12.476 12.42 12.342 12.696 13.203 12.696 13.772 12.479 12.62 13.184 12.219 13.123 12.865 12.738 12.268 12.18 12.637 12.191 13.739 12.702 13.1 12.561 12.551 12.19 12.494 12.775 13.19 12.906 12.103 12.564 14.31 13.511 11.378 12.123 12.203 12.843 12.362 12.263 12.178 13.033 12.661 11.83 13.064 12.405 11.747 13.21 12.46 12.601 12.491 12.918 12.511 13.042 12.952 11.986 12.158 12.749 12.153 11.701 12.676 12.397 12.215 12.524 13.156 12.512 13.231 12.379 13.022 12.491 12.26 12.216 12.612 12.174 13.318 12.97 174.0883657_MZ Citrulline Un 1.0 None None None None Citrulline is an amino acid made from ornithine and carbamoyl phosphate in one of the central reactions in the urea cycle. It is also produced from arginine as a by-product of the reaction catalyzed by NOS family (NOS; EC 1.14.13.39). In this reaction arginine is first oxidized into N-hydroxyl-arginine, which is then further oxidized to citrulline concomitant with the release of nitric oxide. EC 1.14.13.39). Citrulline's name is derived from citrullus, the Latin word for watermelon, from which it was first isolated. C6H13N3O3, Argininic acid None None None 12.503 12.688 12.359 12.194 12.406 12.753 12.257 12.292 12.52 12.643 12.643 12.263 12.013 13.122 12.288 12.235 12.157 12.439 12.725 12.365 13.078 12.387 12.595 12.187 12.223 12.321 11.835 12.499 11.779 11.788 12.308 11.875 12.045 11.957 12.341 12.24 12.074 12.356 12.322 13.135 12.537 12.069 12.408 12.576 12.469 11.894 12.728 12.527 11.348 11.641 12.747 13.378 13.037 12.01 11.983 11.97 12.774 12.205 12.526 12.55 12.831 12.805 12.413 12.793 12.78 12.424 12.562 12.25 12.082 12.394 12.51 12.508 12.209 12.649 13.123 11.739 12.257 11.674 12.847 12.05 12.341 12.996 12.147 12.629 12.21 12.445 13.134 11.832 12.574 12.141 12.45 13.121 12.347 12.176 12.286 12.428 12.498 12.607 12.167 12.086 12.632 12.199 12.315 12.581 12.115 12.963 12.428 13.651 12.234 12.741 12.252 11.929 11.986 11.866 12.288 11.481 12.682 13.444 12.322 13.167 11.773 12.294 11.87 12.893 12.736 12.344 12.353 12.375 12.853 11.637 12.217 13.106 11.242 12.665 12.459 12.212 12.524 11.809 12.061 11.985 13.492 12.117 12.854 12.985 12.286 11.988 11.512 12.455 12.542 11.916 11.751 12.527 12.375 12.499 12.053 12.089 12.57 12.239 11.657 12.995 12.531 12.061 12.439 12.542 13.116 12.883 11.887 11.959 11.909 11.813 12.125 12.512 11.779 11.686 12.272 12.211 12.397 12.351 11.621 13.029 11.825 11.95 12.348 12.108 12.276 13.114 12.643 12.443 12.571 12.234 13.182 12.422 12.688 12.38 12.207 12.281 12.244 12.239 12.083 12.095 12.603 12.355 11.96 12.287 11.874 11.912 12.425 12.446 12.426 12.627 12.435 12.583 12.476 12.625 12.088 12.465 12.113 12.386 12.631 12.221 12.306 12.598 12.283 12.004 11.718 11.846 11.603 11.588 12.645 12.334 12.661 12.929 12.595 12.698 12.437 12.311 12.246 11.793 12.91 12.451 11.873 12.469 12.673 12.456 12.057 12.01 12.453 12.447 11.39 12.39 12.03 12.645 13.098 12.603 12.325 12.334 11.844 12.261 11.643 12.454 11.966 12.21 12.085 11.97 12.431 12.302 12.377 12.461 12.582 12.227 12.0 11.499 11.996 12.155 12.539 11.863 12.359 12.6 12.287 11.855 12.126 12.813 11.928 11.932 12.329 12.365 12.135 12.441 11.895 12.352 11.895 12.453 12.293 12.581 12.383 12.073 11.807 12.282 12.338 12.022 12.44 12.356 12.421 12.491 12.735 12.195 12.289 12.207 12.262 12.331 12.369 12.586 11.658 13.11 12.791 12.02 12.031 12.275 12.507 12.338 12.614 12.81 12.442 11.855 11.726 11.997 12.064 12.544 11.786 13.149 12.412 12.275 12.13 12.86 12.515 11.863 12.996 12.322 11.404 12.397 12.01 11.906 11.769 12.454 12.726 11.899 12.472 12.087 12.051 12.17 12.776 12.317 12.227 12.502 11.827 12.678 12.114 11.938 12.444 12.375 12.401 12.283 12.244 12.6 13.244 11.939 12.378 12.527 11.995 11.893 12.15 12.995 11.773 11.787 11.413 12.451 12.126 12.618 12.85 12.186 11.972 12.08 12.502 12.363 12.09 12.005 12.261 12.063 12.105 12.198 11.844 12.06 12.032 12.147 11.685 11.814 12.362 12.718 12.491 12.881 12.097 12.454 12.039 11.716 11.976 12.364 11.906 12.761 12.393 12.469 11.629 12.352 12.012 12.382 12.339 12.574 12.105 12.932 11.922 12.477 12.588 11.798 12.278 11.927 12.781 11.988 12.188 11.969 12.232 11.646 12.138 12.162 12.785 12.496 12.936 12.64 12.674 12.148 11.849 11.921 12.909 11.982 12.535 12.557 12.101 12.413 12.532 12.832 12.067 12.368 12.076 12.613 12.644 12.03 12.534 11.833 11.913 12.037 12.472 13.243 12.593 12.258 11.603 11.569 12.433 12.078 12.867 11.965 12.412 12.196 12.378 12.818 11.858 12.271 11.476 11.466 12.922 12.288 11.845 12.503 12.227 12.411 12.265 12.502 12.32 11.827 12.002 12.462 12.508 12.155 12.13 12.319 11.776 11.703 12.742 12.208 11.947 11.853 12.489 12.89 12.345 12.175 12.854 11.764 12.494 12.465 12.117 12.457 12.218 11.943 12.45 12.8 12.723 12.101 12.704 12.672 12.347 12.065 11.967 11.986 12.085 11.879 11.995 12.942 12.512 12.041 12.537 12.561 12.099 12.85 12.908 12.624 12.306 12.41 12.301 11.817 11.957 12.08 12.115 11.741 12.931 12.525 11.91 12.09 12.385 13.004 12.553 12.558 11.984 12.724 12.275 11.74 12.096 12.776 12.785 12.735 12.246 11.767 11.864 11.919 11.935 12.31 12.462 12.459 12.181 12.15 11.867 12.08 11.785 12.269 12.278 11.661 12.068 12.409 12.397 11.56 11.978 12.201 11.375 12.351 12.124 12.442 12.314 12.942 11.96 12.335 12.558 12.41 11.958 12.488 12.391 12.233 12.548 12.666 12.192 12.048 12.252 11.901 12.382 12.446 12.308 12.231 12.322 11.799 12.079 12.353 12.2 12.513 175.0248617_MZ D-Glucurono-6,3-lactone Un 1.0 None None None None D-glucurono-6,3-lactone participates in ascorbate and aldarate metabolism. D-glucurono-6,3-lactone is produced by the reaction between D-glucaric acid and the enzyme, aldehyde dehydrogenase (NAD+) [EC: 1.2.1.3]. C6H8O6, Ascorbic acid None None None 14.731 17.432 15.923 17.628 18.401 18.251 18.166 17.172 18.676 14.645 16.314 15.783 16.986 18.891 17.765 18.385 17.198 15.635 17.334 17.555 18.589 17.521 17.635 17.184 16.125 15.421 15.021 18.483 16.248 14.96 17.245 17.861 18.166 18.209 17.001 17.237 17.238 17.161 18.52 17.721 16.918 17.77 19.685 18.644 17.825 17.266 15.315 18.065 17.559 17.61 16.574 14.386 14.693 17.946 17.972 14.918 19.381 18.2 19.799 18.971 18.319 19.776 17.549 16.762 17.294 14.785 17.466 17.799 17.93 18.543 15.336 16.176 17.618 17.488 15.865 16.731 16.386 15.022 18.31 14.898 18.752 16.111 16.72 17.453 16.108 16.37 17.457 16.187 17.17 17.632 15.069 17.588 15.848 16.709 18.953 15.738 14.282 17.66 18.255 16.719 18.244 18.534 19.045 18.016 17.505 18.272 18.54 16.355 18.109 16.97 18.524 18.036 16.528 18.585 18.426 16.994 14.84 16.194 18.83 18.823 15.137 16.532 18.482 17.073 17.869 13.41 13.01 13.946 14.665 15.269 16.065 16.86 14.242 17.848 18.487 16.708 18.603 13.128 13.561 16.76 17.694 18.275 14.683 18.39 14.339 15.84 17.262 14.75 16.108 18.294 18.377 17.501 18.323 18.37 15.991 15.565 17.885 17.633 16.95 16.793 15.294 17.123 18.674 17.052 15.347 15.359 16.066 15.177 16.45 16.507 17.457 18.404 17.238 18.136 16.978 18.155 15.696 15.676 17.553 18.096 15.502 13.782 17.723 16.784 15.39 14.647 17.056 16.548 16.514 17.793 16.627 17.722 16.453 17.084 16.117 16.536 14.313 17.407 15.357 15.116 17.652 17.781 18.347 17.769 15.962 16.375 18.08 19.739 17.633 16.428 18.062 18.181 17.264 14.843 14.929 15.095 15.605 15.465 18.302 18.302 13.263 14.289 14.957 17.832 17.409 17.853 15.199 15.144 15.03 17.005 17.609 17.012 16.253 14.512 17.044 17.218 16.026 16.335 17.669 18.856 16.01 18.566 16.875 16.34 17.688 17.996 17.92 17.778 16.228 18.094 17.23 15.813 14.795 18.872 18.22 17.46 15.404 14.549 16.234 15.379 16.703 16.07 17.87 16.344 17.633 18.418 19.419 17.439 18.356 17.968 15.832 17.988 17.88 16.365 18.027 14.789 18.734 17.912 18.409 17.205 16.359 15.995 14.705 14.964 14.698 17.071 17.934 15.327 15.941 17.688 17.866 18.363 16.006 17.522 18.265 18.553 16.359 18.488 18.376 15.442 14.055 15.783 17.528 16.911 18.336 17.163 16.405 17.034 16.779 16.31 17.308 17.768 14.465 18.596 17.759 19.035 19.134 17.943 17.812 19.107 18.186 18.259 16.316 16.438 16.091 17.24 15.471 18.213 18.202 16.179 17.962 18.209 14.739 16.616 15.587 16.185 19.032 18.984 16.959 17.696 17.335 17.63 17.489 18.109 17.367 16.165 17.302 16.574 17.881 18.082 15.518 15.408 17.477 19.223 15.707 17.453 18.533 18.011 14.429 16.501 17.198 17.375 16.312 16.186 17.55 19.056 16.969 19.253 15.307 16.74 15.974 18.089 16.474 15.588 17.993 15.728 17.869 14.579 16.513 16.33 17.56 16.337 17.943 14.382 17.231 14.919 16.342 17.508 18.014 17.732 17.01 16.18 18.536 17.642 17.175 17.52 17.597 17.423 17.877 18.286 17.083 16.698 16.057 16.17 17.521 18.371 16.583 18.246 18.418 17.442 14.901 17.707 17.066 17.892 17.754 18.905 19.132 18.239 17.054 18.954 18.732 16.173 15.547 17.986 16.508 18.188 16.903 17.637 15.82 17.174 17.448 15.563 17.396 17.19 18.122 19.091 14.837 16.398 16.845 15.459 16.387 14.972 17.721 15.99 16.531 17.109 18.199 17.68 16.388 15.876 17.877 17.683 16.375 18.583 15.891 16.075 17.737 16.712 15.456 17.562 18.646 15.686 15.278 16.391 18.142 17.178 18.917 17.439 19.691 17.234 16.383 18.049 17.294 19.15 16.028 16.551 16.084 17.608 15.333 17.93 18.131 18.148 17.799 19.17 18.366 15.773 17.974 14.608 16.649 17.238 17.165 16.251 16.91 16.103 15.504 14.239 19.125 17.389 18.251 18.461 18.014 18.067 15.863 16.937 19.261 18.481 19.151 14.575 16.877 16.618 16.708 17.225 18.729 18.624 18.332 17.813 16.93 16.09 15.621 15.458 17.71 15.142 17.636 19.183 16.905 17.807 17.219 16.971 16.058 17.899 17.564 12.907 16.586 14.029 16.589 15.579 18.044 18.034 18.39 17.832 18.169 18.879 17.331 18.38 15.375 16.847 17.744 17.511 17.472 17.657 17.85 16.815 16.688 18.121 17.354 18.94 17.282 15.643 15.414 17.179 16.908 19.105 15.627 18.666 18.473 18.358 13.631 15.12 15.824 18.08 17.238 16.847 17.723 18.766 17.949 14.986 18.184 17.41 16.764 15.513 17.32 18.374 18.464 17.397 15.122 18.535 18.264 17.03 16.254 17.251 15.909 15.935 18.732 17.669 17.344 18.013 18.803 16.183 17.309 14.88 19.012 17.934 17.591 15.283 16.715 14.411 16.148 17.441 175.0870000_MZ Serotonin Un 1.0 None None None None C10H12N2O None None None 11.673 11.529 11.566 11.929 11.664 12.111 11.961 11.459 12.852 11.931 11.752 11.407 11.955 11.997 11.762 12.088 11.434 11.392 11.338 11.301 12.478 12.067 11.794 11.418 11.35 11.592 10.976 12.929 11.299 11.163 11.449 11.592 11.524 11.499 11.322 11.923 11.694 11.28 12.371 11.649 11.691 11.774 12.15 12.586 11.811 11.498 11.312 11.182 11.924 11.744 11.447 11.265 11.648 11.607 11.671 11.464 12.161 11.922 12.12 12.751 12.452 12.288 11.525 11.451 13.951 11.226 11.534 11.515 11.803 12.264 11.095 11.173 11.326 11.66 11.348 11.288 11.125 10.776 12.297 11.147 12.903 11.542 11.016 11.499 11.102 11.416 11.831 10.815 11.252 11.404 11.133 11.338 11.822 11.703 11.556 11.013 11.014 11.47 11.821 11.332 12.158 12.19 11.713 11.431 11.712 11.797 11.868 11.178 11.513 11.472 12.243 11.612 11.439 11.589 12.723 11.629 11.417 12.518 13.023 12.474 11.888 12.319 12.885 11.677 11.873 10.862 11.266 11.012 11.246 11.062 11.237 11.452 10.951 11.528 12.095 11.113 12.433 10.899 11.156 11.369 11.495 12.364 11.517 12.349 11.02 11.195 11.906 10.974 11.092 11.681 11.872 11.827 12.278 12.289 11.541 11.56 12.01 12.12 11.398 11.543 11.259 11.643 12.512 11.379 12.168 11.94 10.96 11.373 11.587 11.202 11.391 11.848 11.894 12.28 11.871 11.785 10.733 11.937 11.34 11.527 11.551 13.748 11.517 11.43 11.605 11.385 11.732 11.809 11.896 11.759 11.477 11.596 11.65 11.443 11.552 11.773 11.312 11.667 11.268 11.325 12.007 11.884 11.852 11.578 11.659 11.566 12.099 12.175 11.752 11.378 11.553 11.682 11.589 11.186 11.613 11.281 11.234 11.851 12.257 12.209 11.217 11.318 11.038 11.718 12.006 11.807 11.049 11.134 11.27 11.298 12.119 11.119 11.642 11.437 11.671 11.702 11.503 11.594 11.449 12.419 11.552 11.871 11.485 11.555 11.646 11.825 11.975 11.367 11.338 11.785 11.469 11.857 12.167 11.938 12.172 11.227 11.27 11.589 11.268 11.179 11.906 11.446 12.043 11.509 11.91 12.365 12.302 11.625 12.664 11.974 11.346 11.873 12.104 11.036 11.526 11.479 12.721 12.035 11.767 11.682 11.649 11.403 11.548 12.947 11.413 11.738 12.012 11.547 11.037 11.581 11.668 11.974 11.426 11.538 11.532 11.903 11.309 12.342 12.084 11.979 11.064 11.404 11.58 11.646 11.763 11.372 11.298 11.114 10.793 11.174 11.633 11.52 11.478 11.976 11.355 11.519 11.367 11.565 11.129 11.794 11.633 11.706 17.767 11.522 11.665 11.633 11.448 12.288 12.217 12.13 12.136 12.301 11.619 11.777 11.326 10.999 12.669 12.709 11.417 11.827 11.831 12.103 11.722 12.086 11.541 11.205 12.391 11.769 11.551 12.097 11.531 11.801 11.138 12.8 11.881 11.491 11.979 11.595 11.288 11.101 11.72 11.873 11.406 11.139 11.371 11.813 11.246 13.182 11.305 11.537 11.327 11.864 11.826 11.814 12.608 11.542 11.888 11.591 11.361 11.791 12.17 11.564 12.135 11.632 11.893 11.7 11.369 11.497 11.993 11.298 11.713 11.605 12.829 12.756 12.531 11.78 12.836 11.513 12.287 11.744 11.671 11.648 11.361 12.164 11.673 12.203 11.539 12.161 12.361 11.325 11.505 11.834 11.523 11.952 11.593 12.871 12.608 11.829 11.701 12.642 12.755 12.103 11.268 11.795 11.288 11.451 11.348 11.48 14.194 11.295 11.746 11.47 11.432 11.221 11.581 11.86 11.438 11.884 11.678 11.395 11.509 11.183 11.289 11.353 11.198 11.984 11.808 11.846 11.094 11.28 11.399 11.572 11.373 12.034 11.467 11.224 12.311 11.319 11.613 11.548 12.049 11.272 11.385 11.431 12.446 11.582 11.881 11.4 12.825 11.452 12.015 12.033 11.438 11.898 11.683 12.045 11.387 11.558 11.12 11.701 12.09 12.351 11.366 12.243 12.161 11.148 12.07 12.076 12.833 11.407 11.431 11.488 11.315 10.664 11.188 11.285 11.624 11.519 11.814 12.204 11.323 14.973 10.986 11.411 12.387 12.483 12.004 11.621 11.49 11.261 11.642 11.418 11.951 11.362 11.505 11.68 11.373 11.326 11.437 11.651 11.26 11.235 11.428 12.019 11.52 11.11 11.312 11.229 10.893 11.41 11.261 10.836 11.264 11.661 11.3 11.572 11.346 11.71 11.901 11.665 11.749 11.85 12.01 11.542 11.684 11.738 11.216 11.495 11.493 11.704 11.607 11.257 11.711 11.649 11.164 11.929 12.015 11.328 11.203 11.371 11.679 13.493 11.07 12.62 12.533 12.109 11.594 10.943 11.124 11.553 11.827 11.259 11.646 12.581 11.869 11.439 11.698 11.691 11.372 11.953 11.258 12.283 12.32 12.015 10.757 12.814 12.911 12.025 12.184 11.396 11.689 11.504 12.092 11.298 11.447 11.655 11.939 11.522 11.955 11.355 12.104 11.4 11.679 11.099 11.815 10.948 11.405 11.446 177.0404976_MZ Glucono-lactone Un 1.0 None None None None C6H10O6 None None None 12.686 12.484 12.246 13.164 12.622 12.708 12.834 12.706 12.903 12.622 12.945 12.795 12.715 12.98 12.788 12.923 13.091 12.54 12.726 12.966 12.874 12.725 12.764 12.645 12.588 12.897 12.449 13.064 12.456 12.249 12.833 12.742 12.845 12.93 12.482 12.711 12.615 12.677 13.049 12.889 12.655 12.683 12.915 13.018 12.792 12.582 12.212 12.995 12.704 12.722 12.7 12.435 12.474 12.682 12.77 12.413 12.914 12.907 13.045 13.087 13.016 12.8 12.777 12.77 12.992 12.596 12.787 12.922 12.691 12.841 12.441 12.47 12.684 12.661 12.619 12.641 12.329 12.465 12.81 12.403 13.252 12.759 12.722 12.743 12.442 12.398 12.713 12.469 12.59 12.615 12.718 12.897 12.752 12.67 12.756 12.504 12.648 12.699 12.771 12.572 12.882 12.758 12.891 12.926 12.861 12.726 12.948 12.877 12.758 12.835 12.888 12.489 12.936 12.743 13.512 12.611 12.566 12.371 12.886 12.804 12.878 13.105 12.644 12.672 12.72 12.401 12.163 12.291 12.362 12.379 12.414 12.609 12.426 12.935 12.916 12.479 12.962 12.038 12.24 12.463 12.81 12.839 12.499 12.878 12.441 12.342 12.786 12.515 12.792 12.636 12.692 12.446 12.793 12.973 12.28 12.453 12.823 12.531 12.757 12.798 12.581 12.799 13.005 12.609 12.468 12.524 12.557 12.598 12.457 12.355 12.597 12.933 12.889 13.016 12.916 12.997 12.463 12.55 12.792 12.942 12.504 12.546 12.58 12.494 12.804 12.324 12.701 12.973 13.045 12.742 12.804 13.094 12.549 12.698 12.536 12.642 12.45 12.704 12.577 12.733 12.904 12.779 13.045 12.75 12.657 12.931 12.907 12.727 12.907 12.579 12.868 12.963 12.512 12.62 12.766 12.629 12.388 13.109 12.801 12.804 12.278 12.394 12.625 12.558 12.664 12.818 12.14 12.17 12.466 12.571 12.54 12.56 12.634 12.287 12.569 12.234 12.464 12.624 12.611 12.917 12.584 12.913 12.746 12.554 12.713 13.022 12.755 12.619 12.583 12.78 12.676 12.562 12.776 12.689 12.853 12.617 12.183 12.381 12.548 12.364 12.698 12.69 12.706 12.254 12.513 12.821 12.891 12.823 13.364 12.922 12.612 13.014 12.97 12.83 12.75 12.576 13.302 12.997 12.88 13.239 13.212 12.814 12.618 12.756 12.75 13.206 12.764 12.504 12.651 12.683 12.588 12.875 12.671 13.041 12.953 12.772 12.858 13.089 12.972 13.027 13.015 12.275 12.547 12.802 12.893 12.538 12.81 12.69 12.673 13.068 12.838 12.799 12.851 13.204 13.012 12.83 12.899 13.005 12.936 12.774 12.804 13.15 12.738 12.663 12.637 12.584 12.596 12.945 12.766 12.029 12.816 12.815 12.523 12.378 12.711 12.431 13.125 13.079 12.431 12.891 12.564 12.518 12.597 12.828 13.017 12.705 12.866 12.865 13.262 12.91 12.548 12.517 12.68 12.89 12.544 12.39 13.024 12.857 12.466 12.739 12.434 12.298 12.38 12.776 12.55 12.9 12.717 13.102 13.109 12.708 12.725 12.816 12.931 13.097 12.983 12.408 12.605 12.498 12.702 12.931 12.738 12.787 12.715 12.504 12.367 12.433 12.817 12.662 12.686 12.481 12.611 12.435 12.747 12.543 12.486 12.715 12.798 12.574 12.777 12.936 12.628 12.794 12.331 12.698 12.646 12.665 12.416 13.126 13.065 12.862 12.489 12.708 12.455 12.928 12.804 13.443 13.153 13.083 12.563 13.229 13.117 12.557 12.446 12.566 12.858 12.857 12.958 12.694 12.739 12.772 12.802 12.417 13.329 13.035 12.994 12.915 12.319 12.274 12.777 12.836 12.68 12.544 12.626 12.636 12.719 12.532 12.526 13.015 12.564 12.837 13.054 12.609 12.608 12.955 12.753 12.642 13.008 12.738 12.962 12.883 12.897 12.687 12.491 12.75 12.841 12.598 13.038 12.73 13.222 12.499 12.991 12.873 12.69 13.023 12.99 13.12 12.472 12.629 12.391 12.721 12.666 12.772 12.683 12.658 12.912 12.793 12.693 12.359 12.765 13.027 12.342 12.347 12.41 12.712 12.384 12.589 12.921 12.868 12.912 13.231 12.697 12.544 12.762 12.674 12.912 12.893 12.871 12.234 12.635 12.505 12.783 12.832 13.3 12.702 13.086 13.294 12.42 12.491 12.438 12.523 12.821 12.641 12.677 12.958 12.662 12.57 12.462 13.0 12.417 12.614 12.763 12.464 12.553 12.436 12.574 12.84 12.817 12.683 12.592 12.574 12.691 12.823 12.393 13.139 12.716 13.036 12.904 12.827 12.671 13.1 13.607 12.796 12.9 12.815 12.98 12.87 12.703 12.462 12.791 12.797 12.943 13.423 12.64 13.027 12.992 13.054 12.534 12.839 12.451 12.82 12.907 12.661 12.854 12.818 12.78 12.474 12.697 12.893 12.412 12.377 12.92 13.111 12.927 12.589 12.521 13.087 13.25 12.498 12.842 12.755 12.355 12.867 13.088 13.129 12.827 12.672 12.984 12.445 12.909 12.745 12.683 13.033 13.078 12.866 12.994 12.171 12.634 13.161 178.0730144_MZ Hexosamine; 7-Aminomethyl-7-carbaguanine Un 1.0 None None None None C6H13NO5; C7H9N5O None None None 13.148 11.185 11.346 11.33 11.308 10.791 10.751 10.932 11.379 12.237 12.275 11.937 10.727 11.156 11.604 11.193 11.041 10.878 10.992 11.151 10.694 10.784 10.815 10.83 10.784 11.009 11.914 11.105 12.711 12.785 11.094 11.098 11.366 11.267 11.139 10.731 10.919 10.885 10.819 11.014 10.812 10.617 11.07 11.011 11.685 10.922 11.147 11.117 11.484 11.255 11.052 11.091 10.852 11.137 10.991 11.236 11.198 10.795 11.072 10.749 11.098 10.923 10.817 11.078 11.101 11.101 10.879 11.188 10.782 10.773 10.99 10.912 11.01 10.686 10.778 10.665 10.553 10.433 10.714 10.894 10.806 11.069 10.836 11.334 10.882 10.98 10.697 11.177 10.917 10.814 11.529 11.186 11.048 11.01 10.947 11.025 11.603 11.109 10.689 10.863 11.131 10.9 10.802 11.174 10.924 10.881 10.74 11.335 10.652 10.975 11.097 11.075 11.142 10.719 11.486 10.926 11.111 10.636 11.035 11.186 11.0 11.163 10.703 10.827 11.078 10.791 10.886 10.804 10.76 11.267 11.197 11.427 11.353 10.896 10.638 10.801 10.893 12.01 11.379 13.539 11.096 10.986 11.106 11.146 11.396 11.094 11.253 11.145 11.461 11.476 11.098 11.563 10.989 10.993 10.896 10.919 11.179 11.036 11.298 11.299 10.844 11.199 10.921 10.795 11.677 11.313 11.199 11.201 10.935 10.851 10.68 11.332 11.377 11.187 10.748 10.812 10.659 10.584 10.949 11.008 11.538 11.733 10.972 11.09 10.92 10.767 11.046 11.158 10.948 11.104 10.737 10.925 10.953 10.954 11.023 10.888 11.071 11.121 10.951 11.207 10.953 10.865 11.591 11.142 11.079 11.046 11.244 11.302 11.394 10.813 11.055 10.951 10.974 11.38 11.009 11.248 11.269 11.034 10.996 10.702 10.883 11.292 10.751 12.153 11.512 11.393 10.498 10.519 10.86 10.722 11.313 10.894 11.263 11.184 10.755 10.255 11.392 11.202 11.384 11.106 10.881 11.274 11.289 11.373 11.144 11.248 10.967 10.888 10.645 10.991 10.792 11.318 11.33 11.962 11.23 10.91 10.694 11.223 10.802 10.929 10.998 10.946 10.662 10.545 10.69 11.169 10.894 11.194 10.945 11.32 11.4 11.211 11.09 11.095 11.038 10.901 10.497 11.062 10.761 11.43 11.357 11.117 11.072 11.034 11.608 11.072 11.023 11.041 11.182 10.901 11.016 11.124 11.069 10.573 10.835 10.911 10.692 11.32 10.752 11.283 11.126 10.72 11.094 10.756 11.12 10.918 10.876 11.036 11.058 11.112 10.969 11.452 11.096 11.132 10.856 10.75 10.942 10.599 10.864 10.835 10.514 10.816 11.009 11.299 11.312 11.131 11.199 11.141 11.383 11.354 11.144 10.925 11.347 11.694 12.076 11.07 11.651 11.546 11.018 11.01 10.951 11.354 11.133 11.233 11.377 10.848 10.94 11.001 11.085 11.12 10.809 10.553 10.898 10.704 11.039 10.613 11.469 11.074 11.143 11.024 11.095 10.919 10.856 11.509 10.846 11.056 11.059 10.852 11.609 11.254 10.62 11.188 11.116 11.477 10.916 10.858 11.096 10.755 10.941 11.021 10.98 11.088 10.915 10.879 11.194 10.95 10.998 10.898 11.172 11.17 11.057 11.386 10.769 10.785 11.03 11.147 10.996 10.818 11.27 11.182 11.054 11.337 10.645 11.19 10.709 10.726 10.809 11.592 11.101 11.238 10.953 10.945 10.694 11.133 11.285 11.186 11.322 11.251 10.908 11.283 10.742 10.923 10.909 11.11 10.87 11.032 11.192 11.417 10.65 10.851 10.674 10.593 11.269 11.088 11.314 10.915 11.199 11.411 11.117 11.307 11.203 11.213 10.799 10.721 10.795 10.724 10.738 11.171 10.761 11.006 10.962 11.399 10.955 11.535 10.995 11.116 10.916 10.888 11.113 10.943 11.602 10.926 10.673 10.902 11.243 11.163 11.116 11.572 10.944 10.61 11.081 10.791 11.279 11.68 11.156 11.292 10.777 11.053 11.24 11.043 10.618 11.69 11.852 11.197 10.971 11.485 11.259 10.775 10.922 11.247 10.892 11.115 11.059 11.106 11.228 11.598 11.132 11.958 11.154 11.33 10.734 11.001 10.992 11.232 11.096 11.063 11.163 12.031 10.864 10.861 11.361 10.991 10.982 11.183 11.56 11.195 10.968 10.983 11.244 11.418 11.618 11.12 11.222 11.163 10.752 10.89 11.135 11.197 10.558 11.192 11.086 11.063 10.632 11.209 11.129 11.044 11.124 10.679 10.762 10.828 11.051 10.716 10.981 11.563 11.041 10.812 10.808 10.851 11.052 10.994 10.923 10.93 11.311 10.823 11.21 10.948 10.964 10.972 10.991 10.888 10.549 10.838 10.868 10.799 11.117 10.843 10.562 11.019 10.504 10.92 10.685 10.568 10.757 10.611 10.73 10.814 11.258 11.048 10.535 10.826 10.943 10.824 10.546 10.992 10.657 11.009 10.794 10.76 10.96 10.83 11.07 10.808 11.0 10.87 10.692 10.908 11.032 10.813 10.966 10.767 10.72 11.05 11.397 10.774 11.082 10.859 10.846 11.165 179.0344000_MZ 4-Hydroxyphenylpyruvic acid Un 1.0 None None None None 4-Hydroxyphenylpyruvic acid (4-HPPA) is a keto acid that is involved in the tyrosine catabolism pathway. It is a product of the enzyme (R)-4-hydroxyphenyllactate dehydrogenase [EC 1.1.1.222] and is formed during tyrosine metabolism. The conversion from tyrosine to 4-HPPA is catalyzed by tyrosine aminotransferase. Additionally, 4-HPPA can be converted to homogentisic acid which is one of the precursors to ochronotic pigment. The enzyme 4-hydroxyphenylpyruvic acid dioxygenase (HPD) catalyzes the reaction that converts 4-hydroxyphenylpyruvic acid to homogentisic acid. A deficiency in the catalytic activity of HPD is known to lead to tyrosinemia type III, an autosomal recessive disorder characterized by elevated levels of blood tyrosine and massive excretion of tyrosine derivatives into urine. It has been shown that hawkinsinuria, an autosomal dominant disorder characterized by the excretion of 'hawkinsin,' may also be a result of HPD deficiency (PMID: 11073718). There are two isomers of HPPA, specifically 4HPPA and 3HPPA, of which 4HPPA is the most common. C9H8O4 None None None 11.511 11.856 11.794 12.095 12.199 11.77 11.896 11.757 12.018 12.353 12.015 11.683 11.886 11.992 12.0 11.867 11.843 11.753 11.811 11.995 12.038 11.856 11.631 12.02 11.997 12.18 11.906 11.799 12.056 11.71 12.191 12.138 11.828 11.991 12.073 11.873 11.904 12.259 11.907 12.027 11.8 11.793 11.981 12.212 12.397 11.866 11.938 11.983 12.136 11.94 12.049 12.047 11.604 12.298 11.789 12.185 11.946 11.781 12.178 12.149 11.894 12.162 11.715 11.85 12.378 11.686 11.662 12.27 12.038 11.956 11.989 11.829 12.029 11.718 11.578 11.88 11.69 11.989 11.949 11.993 11.915 12.148 11.866 11.7 11.698 11.924 12.106 11.976 11.74 11.799 12.097 11.854 11.94 11.816 11.937 11.889 11.894 11.872 11.98 11.721 12.023 12.142 11.966 12.026 12.019 12.248 12.07 11.843 11.799 11.684 11.968 11.888 11.76 11.803 11.909 11.652 11.711 11.386 11.988 12.144 11.827 12.166 11.852 11.784 11.769 11.978 11.511 11.688 11.709 11.828 11.778 12.021 11.861 11.889 11.804 11.935 12.085 11.872 11.818 11.767 12.147 12.13 11.972 11.977 11.922 12.061 11.84 11.913 11.626 11.81 11.95 12.367 11.791 11.915 12.0 11.727 11.857 11.789 11.699 11.929 11.89 12.158 12.062 11.915 11.993 11.867 11.955 11.828 11.699 11.971 12.093 12.205 12.254 11.71 12.034 11.722 11.841 12.085 11.876 11.793 12.03 11.615 11.729 12.03 11.801 11.969 11.809 11.974 11.861 12.05 11.715 11.809 11.999 11.965 11.777 11.823 12.12 12.127 11.967 11.86 11.857 11.837 11.901 11.903 12.0 11.712 11.95 12.077 11.851 11.807 11.895 12.101 11.749 11.99 11.805 11.691 11.895 11.885 11.835 11.979 11.937 11.789 11.829 12.111 11.845 12.168 11.531 11.39 12.013 11.644 12.394 11.877 11.87 11.786 11.76 11.569 11.838 11.867 11.9 12.238 11.742 11.92 11.822 11.739 11.994 11.842 11.84 11.871 11.717 11.925 11.755 11.957 12.047 12.275 12.03 11.928 11.878 11.947 11.865 12.073 11.968 11.701 12.044 11.672 11.858 11.879 11.964 12.111 11.886 11.933 11.976 12.01 11.679 11.553 11.842 11.541 11.763 11.969 12.094 11.787 11.953 12.045 11.614 11.851 11.967 12.213 12.017 12.064 11.904 11.883 11.936 11.953 11.802 11.873 11.644 11.826 11.874 12.159 11.97 11.967 11.666 11.724 11.835 11.766 11.992 11.895 11.964 12.183 12.259 11.729 12.102 11.999 11.791 12.031 11.875 11.847 11.805 11.945 11.677 11.923 11.675 11.737 11.567 12.005 11.914 11.718 11.88 12.04 11.927 12.481 12.321 12.009 11.854 11.929 12.259 12.017 11.947 12.043 11.798 11.927 11.973 11.9 11.696 11.897 12.033 11.736 11.945 11.879 11.795 11.598 11.821 11.829 11.88 11.678 11.796 11.834 12.042 11.831 12.234 11.973 11.857 11.645 11.713 12.144 12.291 11.822 11.76 11.904 11.831 11.862 11.894 12.075 11.82 11.956 11.938 11.74 11.716 11.957 12.054 12.17 11.973 11.828 11.842 12.178 12.049 11.881 11.841 11.61 11.819 11.738 11.861 11.883 12.062 11.685 11.825 11.68 12.148 11.807 12.036 11.962 11.891 11.699 11.898 11.832 11.826 11.994 11.776 12.066 11.747 12.199 11.734 12.005 11.912 11.806 11.861 11.827 12.048 12.038 12.084 11.9 11.806 11.701 11.783 11.65 11.754 11.826 11.66 11.815 11.761 11.582 11.919 11.574 11.905 11.627 11.845 11.855 11.576 11.622 11.822 12.032 12.144 11.781 11.78 11.661 11.528 11.874 11.865 12.031 11.783 11.827 11.557 11.843 12.618 11.994 11.841 12.041 11.701 12.016 11.887 11.765 11.973 11.699 11.939 11.985 12.144 12.352 11.971 11.476 11.948 11.835 11.871 11.775 11.695 11.957 11.741 11.905 12.141 11.792 11.641 11.654 11.818 11.938 12.115 11.947 11.88 11.622 11.805 12.258 11.971 12.144 11.81 11.718 11.828 11.707 12.048 12.028 11.976 12.247 12.051 11.814 11.684 11.606 11.808 11.684 11.931 11.859 12.126 11.822 11.987 11.944 12.041 12.074 11.856 11.637 11.886 11.895 11.635 11.863 11.722 12.027 11.872 11.761 11.995 12.114 12.066 11.881 11.869 11.891 11.756 11.892 12.027 11.484 11.934 11.87 12.036 11.959 12.162 11.889 11.931 11.729 12.062 12.001 11.665 12.012 12.098 11.902 11.874 11.972 11.667 12.093 11.94 11.913 11.963 12.165 12.015 12.097 12.221 11.74 12.086 11.999 11.743 12.007 12.054 12.189 11.912 11.859 11.509 11.892 11.67 11.928 12.098 11.751 11.955 11.946 11.865 11.971 12.02 12.158 11.977 11.848 11.808 12.181 11.841 12.367 11.924 11.97 11.893 11.715 12.262 11.995 11.937 12.267 12.155 12.068 11.855 12.23 12.194 11.892 12.031 12.124 12.015 11.752 11.812 11.679 11.824 11.794 11.953 12.051 179.0559938_MZ D-Glucose Un 1.0 None None None None Glucose is a monosaccharide containing six carbon atoms and an aldehyde group and is therefore referred to as an aldohexose. The glucose molecule can exist in an open-chain (acyclic) and ring (cyclic) form, the latter being the result of an intramolecular reaction between the aldehyde C atom and the C-5 hydroxyl group to form an intramolecular hemiacetal. In water solution both forms are in equilibrium and at pH 7 the cyclic one is the predominant. Glucose is a primary source of energy for living organisms. It is naturally occurring and is found in fruits and other parts of plants in its free state. In animals glucose arises from the breakdown of glycogen in a process known as glycogenolysis. Glucose is synthesized in the liver and kidneys from non-carbohydrate intermediates, such as pyruvate and glycerol, by a process known as gluconeogenesis. C6H12O6, D-Galactose, D-Mannose, Myoinositol, 3-Deoxyarabinohexonic acid, Beta-D-Glucose, D-Fructose, Allose, L-Sorbose, Alpha-D-Glucose, Beta-D-Galactose None None None 16.009 16.591 16.828 16.986 16.85 15.987 16.772 16.785 16.632 16.995 16.774 16.716 17.084 17.103 16.882 17.108 16.853 16.482 16.835 16.861 16.844 16.715 16.001 16.69 16.601 17.315 17.194 15.977 16.898 16.314 16.847 16.938 16.646 16.824 17.076 16.645 16.957 16.767 16.63 16.963 16.714 16.843 16.765 17.136 16.756 16.681 16.466 17.048 17.141 16.686 17.021 16.807 16.453 17.299 16.487 17.13 16.84 16.778 16.789 16.904 16.323 16.526 16.45 17.128 17.361 16.863 16.749 16.751 16.563 17.031 16.947 16.788 16.769 16.724 16.07 16.504 16.255 16.752 16.52 16.741 16.663 17.115 16.768 16.875 16.605 16.271 17.125 16.731 16.611 16.739 17.437 16.825 17.051 17.13 16.302 17.158 16.947 16.551 16.882 16.446 16.712 16.4 16.639 17.044 16.707 16.685 16.478 16.796 16.744 17.059 16.836 16.334 16.825 16.397 16.768 16.272 16.617 15.64 16.654 17.104 16.782 16.598 16.657 16.918 16.179 17.183 16.74 16.429 16.62 16.445 16.351 16.923 16.737 16.793 16.742 16.783 16.778 16.833 16.765 16.476 17.092 16.934 16.25 17.281 16.561 16.725 16.461 16.624 16.976 16.696 16.539 16.44 16.446 16.433 16.409 16.78 16.995 16.6 16.815 16.935 16.9 17.209 17.08 16.731 16.629 16.439 17.351 16.578 16.239 16.516 16.84 17.359 17.489 16.443 17.126 16.691 17.038 17.111 16.364 16.452 17.133 17.056 16.67 16.829 16.778 16.406 16.807 17.044 16.604 16.8 16.872 16.781 16.347 16.665 16.779 17.088 16.723 16.796 16.761 16.606 16.549 16.66 16.765 17.046 16.284 16.359 16.595 16.941 16.859 16.841 16.933 17.15 16.352 16.912 16.357 17.042 16.932 16.71 16.619 16.945 16.989 16.729 17.262 17.01 16.734 16.927 16.5 16.412 16.833 16.317 16.718 16.63 16.954 16.661 17.233 16.066 16.653 16.924 17.271 16.877 16.676 16.925 16.623 16.384 16.799 16.773 16.183 16.23 16.187 16.842 16.697 16.508 16.487 17.132 16.783 16.692 16.315 16.453 16.284 16.679 17.112 16.294 16.427 16.399 16.251 16.624 16.408 17.173 16.816 16.513 17.205 16.377 16.815 16.747 16.856 16.488 16.489 16.632 16.722 16.506 16.649 16.443 16.442 16.772 17.157 17.024 16.636 16.949 16.666 16.868 17.022 16.681 16.244 16.843 16.843 16.708 16.8 17.006 16.511 16.922 16.838 16.308 16.258 16.725 17.029 16.574 16.814 16.737 16.774 17.198 16.993 16.879 16.533 16.677 16.192 16.462 16.481 16.555 16.366 16.448 16.572 16.644 16.465 16.564 16.498 16.848 17.197 16.658 16.464 16.407 17.645 17.231 16.446 16.433 16.605 16.018 16.142 16.53 16.578 16.825 16.846 16.655 16.644 16.867 17.199 16.187 16.868 16.349 16.359 16.808 16.832 17.011 16.815 15.779 16.653 16.911 16.809 16.568 16.444 16.627 17.236 16.7 16.746 16.629 17.137 16.629 17.135 16.259 16.819 16.722 16.832 16.509 16.509 16.551 16.615 16.839 16.236 17.334 16.943 17.545 16.993 16.855 16.684 17.072 16.379 16.58 17.461 16.573 16.722 16.657 16.752 16.076 16.735 16.491 16.702 16.572 16.933 16.212 17.398 17.153 17.081 16.347 16.232 16.692 16.48 16.443 16.865 17.014 16.367 17.067 16.728 17.222 16.312 16.471 16.56 16.473 17.102 16.658 16.312 16.995 16.859 16.321 16.806 16.157 16.868 16.489 16.612 16.893 16.906 16.379 16.896 16.485 16.616 16.591 16.858 16.753 15.985 15.968 16.569 16.868 16.839 16.608 16.53 16.9 16.44 16.72 16.812 16.698 16.574 17.078 16.864 16.821 16.749 16.908 16.64 16.502 16.629 16.623 16.534 16.524 16.843 16.82 16.438 16.352 17.217 17.166 17.13 16.578 16.9 16.457 16.604 16.433 16.664 17.008 16.059 16.368 17.02 16.655 16.66 16.631 16.71 16.596 17.06 16.584 16.748 16.606 16.741 17.276 16.824 16.918 16.441 16.618 16.531 16.506 16.777 15.988 16.844 17.215 16.658 16.659 16.35 16.292 16.825 16.578 16.812 16.688 16.966 16.636 17.012 16.799 17.043 17.091 16.428 16.366 16.693 17.018 16.46 16.602 16.616 17.032 16.795 16.949 17.136 16.873 17.255 16.713 17.046 16.567 16.642 16.538 17.131 15.481 16.768 17.001 16.961 17.019 17.114 16.522 16.723 16.625 17.074 16.807 16.513 16.919 17.254 17.121 16.844 17.14 16.778 17.383 16.689 16.579 16.814 16.834 16.813 17.496 17.0 16.186 17.159 16.903 16.825 16.563 17.2 16.954 16.51 16.565 16.308 17.103 16.042 16.59 17.24 16.034 16.62 16.551 16.599 16.36 16.688 17.049 16.662 16.6 16.966 16.946 16.716 16.837 16.496 16.769 16.66 16.603 17.596 17.064 16.878 17.453 17.401 17.474 17.062 16.554 16.645 16.921 17.15 17.116 17.057 16.857 17.123 16.417 17.015 16.407 16.913 16.936 180.0666970_MZ L-Tyrosine Un 1.0 None None None None Tyrosine is an essential amino acid that readily passes the blood-brain barrier. Once in the brain, it is a precursor for the neurotransmitters dopamine, norepinephrine and epinephrine, better known as adrenalin. These neurotransmitters are an important part of the body's sympathetic nervous system, and their concentrations in the body and brain are directly dependent upon dietary tyrosine. Tyrosine is not found in large concentrations throughout the body, probably because it is rapidly metabolized. Folic acid, copper and vitamin C are cofactor nutrients of these reactions. Tyrosine is also the precursor for hormones, thyroid, catecholestrogens and the major human pigment, melanin. Tyrosine is an important amino acid in many proteins, peptides and even enkephalins, the body's natural pain reliever. Valine and other branched amino acids, and possibly tryptophan and phenylalanine may reduce tyrosine absorption. A number of genetic errors of tyrosine metabolism occur. Most common is the increased amount of tyrosine in the blood of premature infants, which is marked by decreased motor activity, lethargy and poor feeding. Infection and intellectual deficits may occur. Vitamin C supplements reverse the disease. Some adults also develop elevated tyrosine in their blood. This indicates a need for more vitamin C. More tyrosine is needed under stress, and tyrosine supplements prevent the stress-induced depletion of norepinephrine and can cure biochemical depression. However, tyrosine may not be good for psychosis. Many antipsychotic medications apparently function by inhibiting tyrosine metabolism. L-dopa, which is directly used in Parkinson's, is made from tyrosine. Tyrosine, the nutrient, can be used as an adjunct in the treatment of Parkinson's. Peripheral metabolism of tyrosine necessitates large doses of tyrosine, however, compared to L-dopa. (http://www.dcnutrition.com). C9H11NO3, 4-Hydroxy-4-(3-pyridyl)-butanoic acid, L-Threo-3-Phenylserine, Beta-Tyrosine, o-Tyrosine None None None 14.716 15.076 14.863 15.394 14.98 15.131 15.142 14.897 14.993 14.8 15.322 15.058 15.728 15.484 15.172 15.362 14.887 15.014 14.872 15.125 15.645 15.282 14.877 14.933 15.461 15.608 15.1 15.635 14.881 14.712 15.181 15.01 15.055 14.801 15.196 15.1 15.165 16.639 14.86 15.066 14.909 14.939 15.467 15.457 15.251 15.178 14.983 14.922 15.124 14.912 15.393 15.264 16.076 15.363 15.167 14.929 14.839 15.256 15.095 15.112 15.5 15.367 15.648 14.973 15.332 15.123 14.84 15.459 15.195 14.986 14.9 14.996 15.067 15.026 15.915 14.776 15.453 14.58 14.932 14.933 15.478 15.559 15.072 15.094 14.961 14.988 15.55 15.297 14.744 14.982 15.512 15.034 15.006 15.395 14.449 14.743 14.99 14.413 15.074 15.184 15.362 15.205 14.918 15.052 15.216 15.322 15.385 14.956 15.3 15.402 14.874 14.54 14.894 14.783 15.201 14.922 15.087 16.14 14.893 15.647 14.904 15.121 14.636 16.025 15.86 17.122 17.135 14.637 15.43 14.452 15.005 15.126 14.332 15.242 14.971 14.992 15.047 16.332 16.674 14.825 15.506 15.459 14.626 15.394 14.691 14.55 14.887 14.868 15.119 14.51 14.482 15.142 15.002 15.24 14.829 14.691 15.18 15.162 14.713 15.029 15.375 15.44 15.406 15.081 14.743 14.728 14.868 14.696 14.717 14.917 15.215 15.511 15.264 15.094 15.455 15.055 15.008 15.216 15.346 14.748 15.076 15.966 15.074 14.905 15.211 16.142 15.136 15.403 14.934 15.067 15.415 15.225 14.943 15.418 14.876 15.127 14.527 15.235 15.58 14.821 15.105 14.868 15.224 15.348 14.977 14.924 15.064 15.209 14.866 14.856 15.034 15.357 15.227 14.921 15.049 15.208 14.862 15.204 14.98 15.095 17.081 17.143 15.277 14.885 14.955 15.023 16.796 16.611 15.003 14.513 14.889 14.872 15.084 14.91 14.807 15.394 14.511 14.577 15.418 15.105 14.764 15.095 14.65 14.852 15.087 14.859 15.037 15.084 14.464 14.855 15.141 15.114 15.063 15.541 15.303 15.505 15.091 14.741 14.909 15.087 15.244 14.644 15.543 15.6 15.414 14.877 14.869 15.317 15.394 14.927 14.8 14.728 15.03 14.976 15.398 14.837 15.405 15.404 15.413 14.719 14.908 14.952 15.828 15.009 15.256 15.672 15.168 15.274 14.83 14.973 15.294 15.091 14.776 15.061 15.302 15.209 15.269 15.301 15.573 15.124 15.087 14.848 14.759 15.058 15.171 15.145 15.233 14.91 14.846 15.176 15.298 15.587 14.859 15.386 15.142 15.318 15.298 14.867 14.709 15.323 14.814 15.117 15.113 14.806 14.639 15.179 15.588 15.182 14.889 14.967 15.613 15.442 15.021 15.313 15.406 15.215 15.434 15.244 14.871 15.158 15.026 14.963 15.172 14.993 15.399 14.773 15.203 15.406 15.193 15.054 15.136 14.791 15.107 15.533 14.785 15.375 15.12 14.783 15.121 15.215 15.706 15.229 15.542 15.165 15.292 15.132 15.268 15.494 14.76 15.034 15.515 15.059 14.82 14.679 15.092 15.032 15.176 15.29 15.526 15.113 14.999 15.083 14.998 15.355 15.418 14.735 15.364 15.081 15.032 14.573 14.521 14.575 15.304 15.185 15.293 14.773 15.446 15.347 15.837 15.136 15.168 15.035 14.844 14.994 14.639 14.96 15.261 15.114 14.811 15.398 15.636 15.228 14.813 14.905 14.828 15.21 15.117 15.22 15.118 15.185 14.76 14.947 14.853 14.664 14.945 14.796 14.695 14.68 14.861 14.784 15.223 14.84 14.712 15.047 15.083 15.158 14.601 14.405 14.854 14.897 15.217 14.768 14.76 15.355 15.205 15.402 15.412 15.379 14.962 15.09 14.95 14.938 15.215 15.249 15.082 15.891 14.767 14.895 15.013 14.924 15.466 14.636 14.745 14.69 15.229 15.129 15.424 16.914 15.193 15.751 14.862 15.092 15.41 15.291 14.813 15.324 15.513 14.809 15.343 14.7 15.213 14.86 15.196 15.155 15.094 14.949 15.649 15.238 15.196 15.344 15.234 15.062 14.505 14.75 15.133 15.532 14.976 14.964 15.33 15.307 14.948 15.135 15.098 14.709 14.988 14.935 15.035 15.301 15.552 14.891 15.399 15.495 15.403 14.934 15.01 15.251 14.902 15.136 15.009 15.232 14.958 14.886 15.324 15.276 15.382 15.406 15.544 15.017 14.897 15.405 15.482 15.519 15.105 15.348 15.353 15.021 15.276 14.908 15.113 14.861 15.502 15.083 15.009 15.127 15.29 15.555 15.223 15.327 15.254 15.392 14.735 14.868 15.107 15.402 15.142 15.47 15.445 15.464 14.87 14.785 14.793 15.132 15.238 15.406 14.736 15.151 15.291 15.081 14.288 15.159 15.457 14.34 15.086 14.797 14.906 14.909 15.071 15.306 15.013 14.606 14.806 15.795 15.329 15.29 14.829 15.197 15.078 14.747 15.454 15.089 15.334 15.188 15.368 15.174 15.245 15.211 15.24 15.278 15.462 15.652 15.752 14.883 15.076 14.816 15.136 15.287 15.789 15.601 181.0515113_MZ Homovanillic acid Un 1.0 None None None None Homovanillic acid is a dopamine metabolite occurring in human biofluids. A high proportion of patients with neuroblastoma excrete increased amounts of it in their urine. Homovanillic acid is a major catecholamine metabolite. It is used as a reagent to detect oxidative enzymes.(Wikipedia). C9H10O4, Isohomovanillic acid, 3,4-Dihydroxyhydrocinnamic acid, Hydroxyphenyllactic acid, 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid, 3-Methoxy-4-hydroxyphenylglycolaldehyde None None None 12.249 12.952 13.423 13.255 12.797 12.741 12.808 12.862 13.043 12.978 13.581 13.339 13.684 13.748 12.808 13.238 13.343 13.057 13.354 13.77 13.158 12.974 12.959 13.058 13.371 13.905 13.165 13.153 12.888 12.717 13.712 13.808 13.151 13.546 13.1 13.365 13.279 14.157 13.197 13.044 13.108 12.882 13.695 14.28 13.506 13.341 13.468 13.643 13.358 13.593 13.232 12.977 13.406 14.136 12.655 13.105 13.454 13.352 13.539 13.526 13.037 13.68 13.31 13.508 13.715 13.183 13.443 13.368 12.92 13.388 13.247 13.125 13.364 13.16 13.499 13.097 12.992 13.43 13.174 13.364 13.18 13.333 13.378 13.702 13.187 12.959 13.07 12.908 12.848 13.079 13.676 13.207 13.822 13.69 12.568 12.983 12.912 12.908 13.235 12.702 12.946 12.661 13.032 13.386 12.895 13.507 13.332 12.858 13.242 13.475 13.078 13.101 12.896 13.073 12.853 12.658 13.213 14.745 12.851 13.095 12.854 13.095 12.819 14.051 13.704 12.037 12.058 13.035 13.591 13.113 12.977 13.519 13.249 12.776 13.186 13.098 13.538 12.341 12.407 13.3 13.732 13.594 12.564 13.422 13.033 13.034 12.849 13.192 13.224 12.74 13.26 12.939 13.423 13.655 12.729 12.698 13.337 13.103 12.768 12.82 13.09 13.202 13.516 13.363 12.596 12.526 13.546 12.673 12.758 12.875 12.99 13.355 13.493 12.56 13.536 13.199 13.508 13.296 12.599 12.426 13.427 13.123 12.987 13.399 13.085 13.551 13.397 13.005 12.822 12.752 13.523 13.922 13.018 12.992 13.035 13.564 12.933 13.218 12.884 12.949 12.519 12.77 12.942 12.996 12.983 12.847 12.832 13.076 12.942 13.225 12.987 12.795 12.741 13.398 12.88 13.514 13.242 13.005 13.402 13.754 11.955 12.042 13.185 12.633 13.343 13.055 12.207 12.085 12.811 12.45 13.533 13.214 13.204 12.84 13.432 12.763 12.602 13.146 12.998 13.115 13.091 13.479 12.607 12.79 13.372 13.616 12.805 12.649 12.498 12.986 13.084 12.975 13.179 13.826 12.93 13.262 12.828 12.38 12.84 12.959 13.355 12.853 13.213 13.414 13.165 12.939 12.687 12.742 13.751 13.035 12.991 13.082 13.948 13.499 13.529 12.535 12.788 13.799 13.771 12.846 12.699 12.869 13.255 13.098 13.378 13.35 13.27 13.209 13.074 12.976 13.158 13.107 13.38 13.539 13.524 12.837 12.894 13.08 13.01 13.253 13.235 12.813 12.452 13.749 13.08 13.049 13.212 13.382 13.501 13.405 13.438 13.128 13.044 13.318 13.07 12.932 12.898 13.269 12.609 13.32 13.629 13.325 12.835 12.89 12.973 12.918 13.469 13.298 13.146 13.115 13.454 13.831 12.83 13.034 13.039 13.604 13.019 13.062 12.756 13.752 13.225 12.842 13.175 13.78 14.292 12.655 13.118 13.051 13.082 13.611 13.1 13.499 13.461 13.006 12.794 13.424 13.006 12.635 12.88 13.035 13.581 13.267 13.458 12.975 13.472 12.846 13.43 13.012 12.726 12.954 13.073 13.152 13.072 12.974 12.585 12.735 12.822 13.571 13.682 13.73 13.354 12.749 13.385 13.188 12.653 12.907 13.699 12.931 12.907 12.601 12.735 12.607 12.634 12.359 12.965 12.699 13.111 12.695 13.698 12.902 12.949 13.316 12.861 12.537 12.382 12.792 12.863 12.969 12.941 13.83 12.796 13.294 12.741 13.029 13.15 13.331 13.247 12.716 12.872 13.397 13.526 12.273 12.936 12.544 13.077 12.963 12.632 12.751 13.38 13.046 13.104 12.999 12.411 12.656 12.688 13.687 12.999 13.02 13.197 13.275 13.375 13.272 12.827 12.998 12.661 13.63 12.974 13.144 13.37 13.56 13.425 13.018 13.029 13.303 12.936 12.862 12.76 13.057 13.021 12.798 12.858 12.749 12.728 12.954 13.501 13.581 13.16 12.928 13.524 13.161 12.56 12.76 12.949 13.407 12.932 13.13 13.601 13.003 13.131 12.833 13.291 12.933 13.012 13.524 13.455 13.028 13.082 13.383 13.333 13.421 12.994 12.805 12.517 12.718 13.288 13.516 12.861 12.945 13.074 13.456 12.903 13.131 13.313 12.849 12.837 13.228 13.361 13.753 13.66 13.232 13.365 13.907 13.039 12.727 13.131 13.804 13.113 12.933 13.109 13.313 12.929 13.214 13.353 13.065 13.797 13.739 13.354 13.842 13.476 12.968 13.79 12.781 13.475 13.138 13.52 13.06 12.987 12.839 13.001 13.071 13.003 13.06 13.089 13.086 13.677 13.612 13.578 13.507 13.12 13.829 12.84 12.926 12.637 13.89 13.352 13.784 13.359 12.803 12.888 12.737 13.103 13.04 13.549 13.326 12.844 13.228 12.743 13.808 13.359 13.288 13.748 13.189 13.738 13.868 13.354 13.164 13.396 13.26 13.158 13.112 13.572 14.135 13.565 13.332 13.467 13.655 13.437 13.263 13.718 13.266 13.646 13.447 13.981 13.574 13.227 13.079 13.272 13.557 13.543 13.475 13.894 13.547 13.537 13.046 12.955 12.807 13.308 13.854 182.0446311_MZ 4-Pyridoxic acid Un 1.0 None None None None 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor. C8H9NO4 None None None 14.894 13.299 13.846 13.297 13.528 13.612 13.134 13.497 13.47 14.074 14.69 15.434 14.373 14.898 12.478 12.949 12.526 12.276 12.49 12.577 12.5 12.642 12.282 12.207 12.685 13.089 12.514 12.784 13.347 12.508 12.915 12.916 12.424 12.244 12.577 12.598 12.906 12.933 12.587 12.831 12.448 12.863 12.587 13.091 12.84 12.661 12.311 12.286 12.689 12.491 12.979 12.248 12.87 12.962 12.664 12.752 12.338 12.926 12.943 13.146 12.605 12.71 12.326 12.417 12.649 12.603 12.199 12.836 12.488 12.81 12.649 12.503 12.047 12.437 13.434 12.276 11.797 12.212 12.437 12.54 12.515 12.522 12.194 12.849 12.805 12.442 12.554 12.302 12.331 12.337 12.562 12.334 12.306 12.739 12.44 12.321 12.39 12.216 12.43 12.527 12.65 12.378 12.324 14.215 12.548 12.665 12.685 12.756 12.749 12.461 12.65 13.245 12.41 12.241 12.409 11.889 12.557 13.823 12.472 13.103 12.524 12.466 12.515 13.468 13.045 15.199 15.044 12.381 12.973 12.547 12.412 12.834 12.453 13.015 12.883 12.65 12.915 14.105 14.634 12.198 12.786 13.238 12.524 12.962 12.701 12.693 12.274 12.226 12.76 12.711 12.696 12.972 12.709 13.016 12.475 12.624 12.91 12.759 12.328 12.608 12.528 12.68 13.262 12.464 12.362 11.993 12.555 11.976 12.304 12.378 12.679 13.131 12.973 12.288 13.115 12.997 12.803 12.602 12.385 12.48 12.886 12.894 12.819 12.904 13.014 13.279 12.81 12.949 12.922 12.483 13.511 13.634 12.495 13.166 12.836 12.878 12.325 12.859 13.556 12.5 12.51 12.436 12.646 13.02 12.546 12.72 13.048 12.529 12.866 12.904 12.832 13.143 11.957 12.624 12.774 12.669 12.298 12.949 12.832 12.723 15.198 15.282 13.483 12.854 12.621 13.173 14.011 14.002 12.561 12.016 12.473 12.206 12.807 12.157 12.151 12.587 12.14 12.356 13.026 12.735 12.456 12.662 12.287 12.294 12.543 12.313 12.137 12.269 11.681 12.553 12.699 12.421 12.149 13.251 12.703 12.302 12.291 12.469 11.845 12.459 12.77 11.873 12.638 13.238 12.817 12.478 12.055 12.804 12.945 12.52 12.693 12.264 12.356 12.758 12.544 12.343 14.423 13.22 13.103 12.317 12.956 13.004 11.981 12.778 12.595 13.194 12.829 13.105 12.693 12.905 13.671 12.799 12.615 13.167 12.492 13.241 12.705 12.947 13.063 13.1 14.28 12.69 12.311 12.801 13.158 12.655 13.065 12.678 12.768 12.836 13.456 13.172 12.879 13.212 13.099 13.167 13.004 12.629 12.433 13.054 12.696 12.687 12.253 12.05 12.244 12.112 13.099 12.463 12.439 12.211 13.236 13.216 12.249 12.76 12.699 12.596 13.295 12.998 12.468 13.064 12.812 12.43 12.782 12.835 13.164 12.807 12.819 12.896 12.866 13.015 13.175 12.766 13.284 14.299 12.16 13.103 13.412 12.878 12.477 13.054 12.985 12.572 13.219 12.759 12.531 13.061 13.074 13.401 12.515 12.505 12.85 12.757 12.469 12.611 12.392 12.257 12.614 12.651 12.886 12.97 12.818 13.11 13.331 13.016 12.437 12.34 13.251 12.583 12.294 12.007 12.444 11.891 12.613 12.302 12.585 12.392 12.439 12.254 13.337 12.826 12.95 12.701 12.248 12.51 12.211 12.408 12.753 12.7 12.392 12.851 13.782 12.765 12.492 12.369 12.336 12.442 12.852 12.518 12.895 12.798 12.428 11.788 12.495 12.166 12.78 12.31 12.378 12.161 12.617 12.331 12.393 11.948 12.381 12.989 12.57 12.777 12.15 12.086 12.52 12.836 12.177 11.938 12.669 12.91 13.375 12.777 13.023 12.48 11.996 12.35 12.354 12.592 12.61 12.52 13.561 13.872 13.185 12.316 13.232 12.712 13.148 12.619 12.443 12.266 13.53 13.002 13.854 13.801 13.202 14.588 13.111 12.585 13.16 13.256 12.46 13.389 13.832 12.388 12.769 12.755 13.166 12.591 13.028 13.01 12.571 12.603 13.829 12.807 12.988 12.877 12.523 12.666 12.894 12.842 12.846 14.281 12.414 13.118 13.192 13.464 12.312 12.19 12.709 12.425 12.977 12.64 12.648 13.324 13.468 12.97 12.649 12.977 12.564 12.127 12.315 12.877 12.247 12.53 12.431 12.782 12.28 12.59 12.682 12.744 13.018 12.726 12.939 12.768 12.594 12.678 13.226 12.84 12.791 12.584 12.671 12.849 12.776 12.458 12.782 12.44 12.919 12.454 12.687 12.525 13.001 12.931 13.156 13.244 12.61 13.534 12.604 12.409 12.45 13.218 12.259 13.284 13.723 12.294 12.633 12.609 12.692 12.64 13.022 12.522 12.326 12.641 15.367 12.784 11.944 12.981 12.913 12.259 12.933 13.401 12.793 12.478 13.047 13.117 12.647 12.862 13.428 13.174 12.957 13.042 12.61 12.561 12.762 12.572 13.678 13.027 12.931 13.168 12.816 13.061 12.734 12.878 13.247 12.782 13.422 13.56 13.222 12.529 12.815 12.563 12.571 12.893 13.621 13.934 183.0663014_MZ Phosphorylcholine Un 1.0 None None None None Phosphorylcholine is a small haptenic molecule, is found in a wide variety of organisms. Human hepatic tumors undergo an elevation in the concentration of phosphorylcholine as the principal metabolic change is observed (PMID: 11076016). Phosphorylcholine is the precursor metabolite of choline in the glycine, serine and threonine metabolism pathways (KEGG, map00260) and in intermediate between choline and cytidine-diphosphate choline in the glycerophospholipid metabolism pathway (KEGG, map00564). C5H15NO4P, Vanylglycol None None None 12.358 11.398 11.674 11.53 11.742 11.26 11.082 11.084 11.04 12.081 11.5 11.283 11.288 11.863 11.551 11.519 11.736 11.58 11.776 11.858 11.412 11.643 11.395 12.001 11.843 11.768 12.367 11.224 11.583 11.613 11.691 11.896 11.551 11.653 11.782 11.257 11.339 11.547 11.306 11.353 11.208 11.074 11.446 11.38 11.897 11.93 11.897 11.945 11.895 11.622 11.754 11.84 13.027 11.98 11.181 11.796 11.087 11.246 11.334 11.457 11.057 11.552 11.387 11.608 11.658 11.404 11.429 11.652 11.461 11.344 11.17 11.663 11.642 11.476 11.362 11.665 11.427 11.946 11.305 12.097 11.193 11.907 11.871 11.492 11.465 11.719 11.765 11.615 11.478 11.504 12.089 11.957 11.43 11.43 11.522 11.812 11.317 11.163 11.617 11.109 11.359 11.286 11.464 11.348 11.298 11.296 11.251 11.036 11.381 11.246 11.378 11.536 11.449 11.724 11.231 11.408 11.649 10.715 11.438 11.618 11.38 11.362 11.228 11.455 11.216 11.847 11.536 11.973 11.938 11.921 11.701 12.025 11.973 11.184 11.38 11.64 11.237 11.977 11.548 11.05 12.192 11.419 11.542 11.705 11.508 11.62 11.613 11.907 11.445 11.275 11.524 11.897 11.466 11.105 11.499 11.365 11.238 11.139 11.682 11.52 11.363 11.742 11.481 11.491 11.422 11.532 12.57 11.608 11.398 11.626 11.601 11.416 11.742 11.015 11.925 11.497 11.651 11.636 11.201 11.17 11.764 11.33 11.304 11.885 11.459 11.318 11.358 11.409 11.444 11.219 11.163 11.216 11.553 11.363 11.38 11.531 11.785 11.681 11.804 11.655 11.214 11.187 11.515 11.507 11.261 11.207 11.241 11.74 11.156 11.537 11.35 11.716 11.359 11.815 11.452 11.424 11.891 11.332 11.055 11.314 11.587 11.421 11.647 11.543 11.216 11.395 10.917 10.835 11.796 11.43 11.887 11.522 11.384 11.503 11.526 11.229 11.212 11.521 11.701 11.416 11.626 11.395 11.695 11.471 11.551 11.373 11.273 11.268 11.36 11.42 11.227 11.472 11.605 11.65 11.205 11.954 12.014 11.556 11.758 11.798 11.693 11.401 11.125 11.28 11.081 11.097 11.403 11.831 11.397 11.49 12.074 11.316 11.049 11.14 11.455 11.34 10.846 11.17 11.317 11.346 11.338 11.594 11.412 11.772 11.811 11.571 11.385 11.665 11.621 11.59 11.742 11.507 11.184 11.053 11.391 11.472 11.303 11.388 11.431 11.205 11.809 11.162 11.365 11.196 11.432 11.745 11.465 11.599 11.818 11.529 11.542 11.553 11.334 11.266 11.14 11.168 11.205 11.338 11.264 11.403 11.162 11.027 11.176 11.582 11.407 11.382 11.268 11.235 11.071 12.53 11.858 11.511 11.154 11.602 11.457 11.678 11.367 11.352 11.488 11.773 11.838 11.398 11.503 11.502 11.902 11.458 11.411 11.632 11.238 11.222 11.286 11.431 11.189 11.057 11.097 11.133 11.169 11.211 11.533 11.531 11.678 11.266 11.283 11.688 11.77 11.198 11.578 11.139 11.427 11.349 11.611 11.354 11.347 11.295 11.292 11.452 11.294 11.997 11.895 12.193 11.677 11.239 11.106 11.734 11.354 11.356 11.622 11.374 11.233 11.158 11.54 11.408 11.669 11.229 11.114 11.132 11.672 11.044 11.345 11.314 11.145 11.232 11.606 11.144 11.052 11.49 11.649 11.336 11.208 11.67 11.149 11.665 11.675 11.341 11.562 11.03 11.304 11.342 11.485 11.511 11.235 11.12 11.535 11.479 11.511 11.206 11.227 11.298 11.612 11.343 11.213 11.153 11.158 11.099 11.246 11.429 11.242 11.513 11.351 11.443 11.695 11.61 11.46 11.411 11.828 11.226 11.308 11.646 11.956 11.51 11.389 11.444 11.542 11.452 11.772 11.826 11.034 11.86 11.31 11.316 11.321 11.437 11.725 11.874 11.589 11.693 11.382 11.248 11.209 11.787 11.259 11.188 11.195 11.233 11.289 11.347 11.404 11.489 11.866 11.571 11.611 10.876 12.022 11.054 11.172 10.923 11.032 11.94 11.551 11.434 11.627 11.225 11.42 11.511 11.905 11.291 11.532 11.493 11.858 11.345 11.394 11.287 11.93 11.308 11.425 11.328 11.702 11.549 11.319 11.362 11.735 12.014 11.62 11.31 11.329 11.485 11.322 11.565 11.437 11.707 11.658 11.618 11.733 11.496 11.825 11.349 11.492 11.36 11.85 11.165 11.527 11.427 11.672 11.514 11.519 11.677 11.935 11.307 11.301 11.204 11.396 11.367 11.227 11.629 11.671 11.885 11.587 11.806 11.321 11.566 11.376 11.6 11.253 11.642 12.182 11.735 12.093 11.045 11.586 11.581 11.745 11.335 11.613 11.626 11.442 11.549 11.499 11.758 11.849 11.202 11.634 11.127 11.322 11.309 11.01 11.668 11.769 11.557 12.249 11.729 11.262 11.512 11.25 11.624 11.649 11.176 11.137 11.186 11.725 11.748 11.672 11.861 11.619 11.616 11.832 11.509 11.399 11.717 11.387 11.521 11.329 11.53 11.598 11.74 11.723 11.723 11.753 11.266 184.0017390_MZ Phosphoserine Un 1.0 None None None None The phosphoric acid ester of serine. As a constituent (residue) of proteins, its side chain can undergo O-linked glycosylation. This might be important in explaining some of the devastating consequences of diabetes. It is one of three amino acid residues that are commonly phosphorylated by kinases during cell signalling in eukaryotes. Phosphorylated serine residues are often referred to as phosphoserine. Serine proteases are a common type of protease. Serine, organic compound, one of the 20 amino acids commonly found in animal proteins. Only the L-stereoisomer appears in mammalian protein. It is not essential to the human diet, since it can be synthesized in the body from other metabolites, including glycine. Serine was first obtained from silk protein, a particularly rich source, in 1865. Its name is derived from the Latin for silk, sericum. Serine's structure was established in 1902. C3H8NO6P, DL-O-Phosphoserine None None None 15.039 14.726 14.114 15.32 14.729 15.309 15.633 14.975 15.044 14.749 15.563 15.044 15.355 14.985 14.965 14.988 14.882 14.083 14.289 14.377 15.137 14.994 15.173 14.798 15.095 15.398 14.816 15.602 14.848 14.147 14.888 14.412 15.146 14.605 14.973 14.414 14.736 16.677 14.48 15.63 14.602 14.513 14.844 14.457 14.851 15.104 14.085 14.504 14.629 14.271 14.739 14.734 14.143 14.667 15.284 14.465 14.525 14.879 14.496 14.782 14.85 14.724 16.298 14.67 14.832 14.792 14.515 15.509 15.306 14.542 14.438 14.55 14.848 14.349 15.526 14.377 14.415 14.574 14.826 14.606 15.571 15.017 14.705 14.547 14.358 14.604 15.071 14.892 14.429 14.671 15.541 14.736 14.6 14.805 14.257 14.604 15.08 14.603 14.848 15.054 15.065 15.819 13.993 14.588 15.053 14.682 14.9 14.661 14.754 14.878 14.816 15.01 14.815 14.652 15.005 14.166 14.599 15.491 15.16 15.15 14.738 14.753 13.909 14.89 15.002 14.858 15.241 15.321 15.643 14.767 15.231 15.258 14.954 15.558 15.197 14.768 15.749 14.917 15.088 15.363 15.057 14.844 15.066 15.862 14.708 14.712 14.55 14.729 14.95 14.562 14.753 15.032 15.108 15.011 14.582 14.594 14.933 14.97 14.784 15.162 14.678 15.262 15.475 14.26 15.137 15.609 14.329 14.372 14.192 14.771 15.248 14.818 14.737 14.745 15.019 14.915 14.491 14.818 14.379 15.178 14.773 15.227 14.929 14.784 14.832 15.016 14.285 15.229 14.734 15.093 15.126 14.84 14.725 14.861 14.372 14.814 14.346 15.046 14.957 15.168 15.931 14.884 15.097 15.427 14.849 14.708 15.029 14.873 15.101 14.38 14.931 15.2 14.466 14.891 15.207 14.903 14.808 16.307 14.907 14.622 14.75 14.679 15.782 15.398 14.803 14.429 15.07 14.878 15.199 14.765 14.079 14.593 15.555 15.095 14.389 15.025 14.774 14.907 15.352 15.184 14.553 14.52 14.687 14.653 14.601 14.296 15.209 14.765 14.228 15.215 14.724 14.931 15.403 14.859 15.377 16.4 14.941 14.55 14.724 15.028 15.042 14.405 15.463 14.699 14.85 14.902 15.258 15.022 15.305 15.306 14.959 14.413 14.11 14.502 14.244 14.322 14.87 14.939 14.496 14.737 14.994 14.409 14.25 14.657 14.903 15.142 15.255 15.56 15.149 14.786 15.258 14.79 14.412 14.681 14.597 15.288 15.691 15.394 15.275 15.313 14.655 14.184 14.16 14.578 15.606 14.424 15.23 14.863 14.775 14.882 15.134 15.017 14.644 15.677 14.796 14.857 14.886 15.117 15.056 14.621 14.169 14.66 15.046 14.768 14.501 14.881 14.381 15.173 14.728 13.872 15.44 14.919 15.055 15.4 15.771 14.525 14.83 14.585 14.875 15.211 14.324 15.105 15.247 15.18 15.916 14.852 15.175 15.462 15.576 14.703 14.543 14.266 14.325 15.836 14.576 14.466 15.106 14.573 13.949 14.883 14.553 14.599 15.585 15.252 15.402 15.079 14.77 15.745 15.299 14.866 15.431 14.911 15.243 15.083 15.163 15.059 14.879 15.402 15.172 14.895 14.406 14.928 14.69 14.741 14.264 14.538 14.98 14.905 14.872 14.339 14.889 13.79 16.032 15.01 14.933 15.04 15.481 14.438 15.254 15.009 14.699 14.995 14.353 14.783 14.56 15.205 14.884 14.868 14.437 15.091 14.219 14.675 14.528 14.686 14.477 14.863 14.737 14.95 14.354 14.712 14.515 14.996 14.567 14.811 14.777 14.285 14.443 14.377 14.405 14.726 14.851 14.948 15.155 14.88 15.042 14.899 15.045 14.471 15.067 15.273 14.627 14.008 14.458 14.969 14.418 14.532 14.768 15.003 14.592 14.76 14.901 14.714 14.455 14.999 15.321 14.559 14.948 15.028 15.06 14.826 14.954 14.809 14.701 14.996 15.317 15.16 15.452 15.31 15.148 14.907 14.534 15.061 14.77 14.688 14.782 15.263 15.618 14.456 14.234 15.036 15.566 14.605 14.98 14.778 14.615 14.864 14.949 15.061 15.078 15.18 14.686 14.627 14.652 15.323 14.804 15.395 15.113 14.979 15.271 15.359 15.138 14.373 14.871 14.477 15.23 14.605 14.933 14.427 15.075 14.629 15.629 15.821 15.538 14.776 15.005 14.366 14.169 14.906 15.718 15.451 15.28 15.189 15.285 15.651 14.979 14.744 14.694 14.826 14.582 14.721 15.114 15.205 14.797 15.373 14.723 15.067 14.754 14.791 15.318 14.736 15.029 14.898 14.779 15.364 14.829 15.509 15.191 14.952 14.636 14.818 14.336 14.217 15.271 14.877 15.431 14.932 15.441 14.427 14.748 14.753 15.217 14.836 15.011 14.767 15.205 15.101 13.857 14.366 13.668 14.942 14.904 14.136 14.124 14.694 15.504 14.784 15.676 15.361 15.612 15.132 14.702 15.561 14.749 14.63 14.419 14.616 14.753 14.21 15.06 14.725 14.912 15.021 14.843 14.662 14.9 14.83 15.736 15.112 15.76 15.943 15.15 14.406 14.547 14.729 14.857 15.178 15.814 15.402 184.9857957_MZ 2-Phosphoglyceric acid Un 1.0 None None None None 2-Phosphoglyceric acid (2PGA) is a glyceric acid which serves as the substrate in the ninth step of glycolysis. It is catalyzed by enolase into phosphoenolpyruvate (PEP), the penultimate step in the conversion of glucose to pyruvate. Enolase catalyzes the beta-elimination reaction in a stepwise manner wherein OH- is eliminated from C3 of a discrete carbanion (enolate) intermediate. This intermediate is created by removal of the proton from C2 of 2PGA by a base in the active site. (PMID: 8994873, Wikipedia). C3H7O7P, 3-Phosphoglyceric acid, 2-Phospho-D-glyceric acid None None None 12.068 12.425 12.213 12.338 12.397 12.194 12.661 12.62 12.366 12.209 12.483 12.463 12.541 12.912 12.182 12.652 12.225 12.24 12.253 11.97 12.847 12.88 12.289 12.35 12.335 12.432 12.355 11.936 12.454 12.188 12.22 12.161 12.381 12.63 12.28 12.288 12.291 12.564 12.518 12.775 12.594 12.466 12.527 12.449 12.48 12.595 12.066 12.899 12.514 12.645 12.243 12.057 13.041 12.295 12.477 12.236 12.698 12.607 12.856 12.774 12.569 12.31 12.28 12.687 12.596 12.578 12.432 12.83 12.684 12.836 12.774 12.306 12.428 12.153 12.09 12.175 12.431 12.514 12.634 12.223 12.453 12.384 12.656 12.489 12.563 12.363 12.409 12.262 12.586 12.381 12.635 12.297 12.417 12.369 12.573 12.282 12.266 11.976 12.539 12.31 12.56 12.478 13.074 12.79 12.547 12.411 12.269 12.465 12.354 12.276 12.422 13.454 12.307 12.11 12.313 12.37 12.045 12.194 12.846 12.764 12.281 12.221 12.689 12.247 11.953 12.529 12.212 12.5 12.463 12.639 12.271 12.469 12.543 12.924 12.763 12.777 12.912 12.292 12.791 12.002 12.377 12.51 12.029 12.43 12.426 12.298 12.508 12.398 12.625 12.493 12.606 12.181 12.516 12.447 12.327 12.549 12.716 12.62 12.635 12.562 12.65 12.629 12.751 12.571 12.437 12.745 12.569 12.125 12.219 12.654 12.485 12.626 12.58 12.564 12.743 12.402 12.658 12.308 12.576 12.337 12.794 12.465 12.536 12.463 12.686 12.023 12.327 12.607 12.686 12.8 12.53 12.645 12.622 12.519 12.386 12.387 11.862 12.47 12.174 12.299 12.585 12.559 12.623 12.95 12.512 12.635 12.405 12.518 12.551 11.979 12.161 12.293 12.662 12.726 12.58 12.432 12.524 12.64 12.85 12.8 12.731 12.909 12.84 12.447 12.745 12.557 12.909 12.903 12.477 12.348 12.126 12.35 12.434 12.373 12.242 11.936 12.272 12.344 12.517 12.529 12.713 12.395 12.323 12.398 12.118 12.492 12.547 12.455 12.048 12.782 12.605 12.227 12.018 12.791 12.333 12.492 12.073 12.215 12.379 12.648 12.328 12.411 12.961 12.113 12.403 12.265 12.485 12.782 12.331 12.655 12.194 12.483 13.043 11.86 12.281 12.329 12.288 12.53 12.23 12.25 12.124 12.534 12.27 12.227 12.281 12.671 12.519 12.528 12.452 12.34 12.588 12.089 12.388 12.558 12.5 12.268 12.421 12.57 12.313 12.098 12.415 12.114 12.063 12.214 12.187 12.172 12.328 12.133 12.411 12.498 12.818 12.243 12.236 12.365 12.463 12.295 12.258 12.893 12.596 12.728 12.342 12.201 12.58 12.095 12.166 12.069 12.169 12.472 12.714 11.636 12.834 12.696 12.075 12.109 12.084 11.74 12.271 12.096 12.695 12.783 12.592 12.697 12.592 12.591 12.856 12.56 12.86 12.581 12.785 12.27 12.294 12.445 12.294 12.281 11.932 12.508 12.824 12.435 11.903 12.333 12.189 12.456 12.102 12.136 12.875 12.318 12.271 12.302 12.806 12.509 12.568 12.562 12.394 12.577 12.218 12.674 12.646 12.738 12.442 12.483 12.501 12.549 12.532 12.574 12.354 12.185 12.605 12.654 12.17 12.106 12.192 11.978 12.573 12.529 12.522 12.437 12.914 12.605 12.861 12.533 12.289 12.407 12.485 12.382 12.473 12.334 12.349 12.296 12.685 12.097 13.055 12.166 12.424 12.014 12.354 12.457 12.735 12.547 12.785 12.292 12.875 11.511 12.215 12.238 12.242 12.437 12.082 12.33 12.378 12.02 12.246 11.748 12.517 12.708 12.211 12.511 12.013 11.788 12.238 12.247 12.147 11.959 12.148 12.26 12.088 12.399 12.578 12.227 12.735 12.285 12.353 12.373 12.614 12.709 12.119 12.544 12.529 12.195 12.207 12.809 12.394 12.013 11.948 11.727 12.607 12.585 12.324 12.047 12.6 12.692 12.57 12.684 12.808 13.19 12.397 12.509 12.576 12.458 12.473 12.537 12.659 12.567 12.617 12.672 12.617 12.362 12.315 12.115 12.592 12.817 12.433 11.983 11.949 12.389 11.845 12.158 12.548 12.503 12.177 12.7 12.225 12.353 12.274 12.274 12.766 12.48 12.924 12.523 12.729 12.503 12.69 12.792 12.503 12.817 12.705 12.895 12.498 12.339 12.513 12.457 12.483 12.623 12.439 12.873 12.826 12.677 12.639 12.8 12.485 12.55 12.67 11.904 12.342 12.858 12.526 12.358 12.825 12.515 12.614 12.61 12.65 12.786 12.519 12.699 12.501 12.712 12.501 12.544 12.176 12.601 12.288 12.416 12.616 12.591 12.983 12.732 12.905 12.325 12.879 12.417 12.564 12.583 12.32 12.516 12.642 12.433 12.768 12.467 12.211 12.411 12.516 12.195 12.284 12.426 12.591 12.566 12.976 12.703 12.444 12.513 12.695 12.614 12.485 12.42 12.217 12.591 12.92 12.155 12.643 12.455 12.454 12.628 12.621 12.286 12.077 12.718 12.552 12.614 12.718 12.693 12.38 12.313 12.229 12.504 12.466 12.343 12.683 12.767 186.1607000_MZ Un 1.0 None None None None C9H21N3O None None None 11.026 10.395 10.319 10.892 10.953 11.471 10.69 10.786 10.872 10.568 10.241 10.614 11.038 10.469 10.726 10.614 10.624 11.114 10.686 10.804 11.345 11.264 11.573 10.94 10.726 10.664 10.682 11.513 10.48 10.334 10.244 10.601 10.744 10.473 10.841 10.953 10.744 11.978 10.677 11.082 10.944 10.464 10.701 10.728 10.466 11.26 10.711 10.472 10.856 10.984 10.494 10.988 11.196 10.456 11.121 10.92 10.733 10.716 10.966 10.682 10.731 10.658 11.06 10.536 10.703 10.372 10.59 10.914 10.514 10.694 10.862 10.997 10.953 10.497 11.832 10.381 10.529 10.138 10.863 10.398 12.013 10.757 10.545 10.769 9.978 10.884 11.27 10.594 10.405 10.651 10.486 10.294 10.419 10.49 10.394 10.526 10.771 10.406 10.722 10.789 11.217 11.252 10.991 10.792 11.001 10.543 10.91 11.1 10.483 10.744 11.052 11.45 11.107 10.364 11.258 11.036 10.297 13.565 11.075 11.097 11.06 10.92 10.731 10.991 10.98 10.115 10.098 10.505 10.696 10.251 12.841 10.625 10.069 10.684 10.901 10.582 10.63 10.439 10.586 10.932 10.568 11.03 10.848 11.283 10.479 10.14 10.79 10.153 10.478 10.743 10.456 10.605 10.862 10.812 10.37 11.486 10.487 11.123 10.322 10.539 10.436 11.186 10.574 10.639 11.126 10.895 10.803 10.408 10.633 10.591 11.227 10.92 10.995 11.034 10.46 10.726 10.467 9.836 10.609 10.823 10.359 10.542 10.516 10.769 10.482 10.346 10.751 11.016 11.091 11.314 10.848 10.988 10.73 10.732 10.273 10.662 10.58 11.097 10.211 10.186 11.372 10.649 11.038 10.949 11.207 11.299 10.579 11.34 10.904 10.964 10.627 10.875 11.137 10.819 10.813 10.632 10.342 10.915 10.719 10.491 10.385 10.454 10.803 10.846 10.87 11.27 10.929 11.004 11.048 11.032 10.962 10.871 10.927 10.691 10.787 12.229 10.81 11.102 11.035 11.044 10.635 10.654 11.038 10.713 10.559 10.993 11.569 11.096 10.962 10.995 10.805 10.917 11.316 10.898 10.75 11.516 10.495 11.024 10.546 10.678 10.703 10.612 12.269 10.853 10.895 10.943 10.989 11.009 11.272 10.869 10.764 10.536 11.298 10.544 10.677 11.11 11.197 10.72 10.555 10.662 11.165 10.465 10.933 10.583 10.665 11.163 10.807 10.617 10.633 10.987 10.599 10.953 10.968 10.465 10.775 10.683 10.907 11.1 10.662 11.126 11.204 10.537 10.908 10.452 11.23 10.898 10.671 10.257 10.314 10.845 10.777 10.799 10.385 11.606 11.323 11.252 11.361 10.935 10.922 10.696 10.446 10.867 11.324 10.536 11.077 10.594 10.548 11.194 10.745 10.644 11.137 10.688 10.596 10.931 11.039 10.643 11.322 11.17 10.745 10.904 10.783 10.976 10.726 10.938 10.72 10.231 10.751 10.458 10.726 11.064 10.654 10.794 10.688 11.221 10.84 10.899 10.612 10.931 11.826 10.946 10.873 11.1 10.979 10.706 10.432 11.766 10.755 12.205 11.002 10.962 10.704 11.007 11.013 11.157 10.952 10.812 10.285 10.795 10.818 10.806 10.729 10.487 10.691 10.931 10.916 10.334 10.619 10.776 11.008 10.65 10.82 10.953 12.168 11.51 11.346 10.985 12.339 10.679 10.998 11.12 10.898 10.521 10.687 10.671 10.72 10.743 10.538 11.039 10.817 10.644 10.452 11.031 10.38 11.297 10.667 10.874 10.736 10.715 10.399 10.92 10.886 11.751 10.741 10.59 10.856 10.363 10.623 10.836 10.649 10.769 11.548 11.548 10.688 10.752 10.797 10.393 10.509 10.985 10.758 10.78 10.878 10.772 10.541 10.956 10.589 10.658 10.674 10.865 10.581 10.386 10.371 10.474 10.694 10.75 11.172 10.265 11.001 10.532 10.689 10.425 10.871 11.014 10.53 10.913 11.05 10.82 11.101 10.701 11.392 10.792 11.421 11.314 10.794 11.026 10.907 10.923 10.659 10.652 10.475 10.471 11.254 11.202 10.706 10.913 11.105 10.858 10.718 10.602 10.722 11.107 10.989 10.948 10.798 10.589 10.534 11.471 10.705 10.975 10.96 11.017 10.278 10.584 10.514 11.089 11.43 10.513 10.658 10.414 10.691 10.554 10.756 10.653 11.762 10.497 10.803 10.651 10.572 10.659 10.805 10.621 10.929 10.405 10.662 11.292 10.699 10.78 10.835 10.444 10.669 10.956 10.777 11.623 10.496 10.693 10.69 10.697 10.873 11.371 11.083 11.077 10.592 10.584 10.762 10.831 10.423 10.375 10.195 10.392 10.6 10.426 10.057 10.072 10.642 10.761 11.154 10.543 10.85 10.426 10.683 10.425 10.747 11.007 10.78 11.341 11.35 10.636 10.484 10.449 10.494 10.653 11.105 10.52 10.006 10.556 10.769 10.85 10.688 11.032 10.668 10.551 10.356 11.093 10.575 11.037 10.556 11.055 10.783 10.412 10.35 10.624 11.053 10.538 11.106 10.461 10.442 10.33 11.25 10.977 12.06 11.189 10.421 10.468 10.809 10.23 10.997 11.413 12.504 10.81 188.0564272_MZ Glutarylglycine Un 1.0 None None None None Glutarylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Glutarylglycine is involved in lysine metabolism. An elevated level of glutarylglycine occurs in patients with glutaric acidemia type II, which is an autosomal recessive inborn error of metabolism due to a mitochondrial respiratory electron chain transport defect. (http://www.pediatricneuro.com/alfonso/pg75.htm). C7H11NO5, N-Acetylglutamic acid None None None 14.799 14.752 15.131 13.964 13.173 14.646 14.146 13.793 14.242 13.741 14.364 13.871 13.774 14.27 13.661 13.904 14.578 13.373 13.477 13.682 13.523 14.8 13.52 13.392 13.899 14.417 14.294 14.694 13.433 13.917 14.229 14.064 13.421 13.367 13.199 15.782 15.088 13.834 14.765 13.281 13.585 13.335 14.69 14.31 14.949 13.837 13.317 13.537 13.167 13.646 14.547 12.953 14.905 13.429 14.02 13.075 13.968 14.018 14.458 15.151 13.205 14.581 14.947 15.352 14.842 15.418 15.165 14.29 14.71 14.82 15.249 14.103 14.277 15.083 16.672 13.885 14.556 14.235 13.375 14.276 14.271 14.867 14.833 14.904 13.078 14.989 14.272 12.954 14.149 14.333 13.872 14.468 15.208 15.558 14.186 15.029 14.084 14.009 14.315 14.711 13.691 14.718 13.812 13.761 14.955 15.353 15.456 13.917 14.486 14.811 13.404 14.169 13.287 14.123 13.864 13.196 13.45 16.791 13.432 14.586 14.005 13.712 13.921 15.457 15.4 12.652 13.158 13.103 14.264 14.603 14.586 13.896 13.917 14.014 14.089 14.128 14.617 12.626 13.099 14.165 13.947 14.404 13.368 15.01 14.105 13.95 13.109 13.931 14.69 13.368 13.646 13.441 14.094 14.833 14.026 13.635 13.441 14.646 14.231 14.967 14.158 14.174 15.551 14.759 14.969 13.64 13.536 13.342 13.631 13.894 14.589 14.397 13.941 14.65 14.737 14.599 13.824 12.954 13.091 13.325 12.497 13.021 13.62 14.045 13.748 13.75 13.242 13.826 14.17 13.148 15.675 14.604 13.98 14.289 13.703 13.683 13.774 14.609 12.917 13.176 14.066 13.732 13.376 13.191 14.061 14.198 14.494 13.178 13.526 13.485 13.656 13.45 13.934 14.758 15.169 14.336 13.893 13.857 15.614 15.257 12.678 12.706 13.774 14.461 13.688 14.022 13.265 13.133 13.841 13.122 12.546 13.164 13.451 13.496 14.879 14.747 14.619 14.199 14.011 13.921 14.327 13.537 14.038 14.313 13.536 14.632 13.951 13.557 12.965 15.398 14.228 13.843 13.518 14.613 14.172 13.736 13.591 14.714 13.289 13.182 14.139 13.595 13.931 15.791 15.339 14.089 14.062 12.993 14.738 14.061 13.907 13.814 14.055 14.786 13.722 13.113 15.717 14.832 16.074 13.203 14.447 15.149 12.674 12.974 13.232 14.259 13.738 13.286 13.458 14.265 14.164 14.352 15.148 14.375 13.788 14.127 15.234 15.553 14.557 15.609 16.012 14.462 14.909 14.742 14.612 14.552 13.714 14.258 14.191 13.859 14.105 13.982 13.802 15.565 14.931 14.527 14.495 14.594 14.104 14.791 16.021 14.816 12.875 14.209 14.545 14.211 14.267 13.23 13.158 12.145 13.734 13.733 13.307 14.043 13.326 13.007 12.458 13.587 13.316 14.359 13.664 14.24 14.414 14.451 14.086 13.537 13.789 13.819 13.579 14.74 14.273 14.308 14.433 14.016 14.735 15.032 13.735 13.881 13.571 14.857 13.571 13.697 14.438 13.931 14.907 15.42 13.684 13.994 13.36 13.245 14.833 14.138 13.58 13.487 12.844 13.037 14.021 13.726 13.879 13.902 13.055 14.017 13.925 12.692 12.756 13.889 14.216 13.657 14.33 13.924 13.953 13.324 14.699 14.718 13.605 13.429 13.293 13.622 13.735 13.58 13.597 14.387 13.481 12.73 12.789 12.442 13.115 13.282 14.257 15.127 14.876 13.513 13.65 14.409 13.978 13.785 13.239 12.937 14.039 14.065 14.163 14.48 14.151 13.87 14.436 13.154 15.021 14.431 14.255 13.26 14.644 14.685 14.57 14.046 14.522 15.314 13.117 13.009 12.69 12.875 14.072 13.742 14.942 15.152 14.295 15.171 14.602 13.805 14.897 13.844 13.853 14.998 14.56 14.191 14.799 13.653 13.341 13.173 14.071 13.862 14.022 14.1 13.268 12.836 14.278 13.441 15.64 14.367 14.91 14.889 14.866 14.594 13.403 13.375 13.817 14.22 15.225 14.905 14.765 15.996 14.992 14.244 13.66 14.685 14.438 14.288 13.718 13.44 13.323 13.789 13.195 13.387 13.199 13.971 13.564 15.22 13.541 13.359 13.803 14.178 14.165 14.518 15.056 13.336 14.91 14.503 14.152 13.993 14.759 13.106 14.531 15.506 15.028 13.63 14.212 13.895 14.022 14.372 13.888 12.966 13.243 14.189 13.563 15.046 14.672 14.613 14.037 14.634 14.447 14.331 14.83 14.272 13.829 13.661 14.0 13.546 13.333 13.72 14.612 13.813 13.948 13.246 14.792 13.481 14.234 14.938 15.014 14.923 14.53 14.469 13.786 13.275 14.239 14.452 15.048 15.149 14.879 13.621 13.244 13.752 15.053 14.013 13.513 13.54 15.152 14.474 13.919 13.799 13.82 14.265 14.938 13.932 14.082 14.846 14.445 13.165 13.631 13.835 13.493 14.98 14.988 15.349 14.733 14.503 14.881 14.892 14.499 14.062 13.555 14.84 14.612 15.572 14.976 13.905 15.22 14.464 14.27 14.402 15.775 13.657 15.517 13.944 13.677 15.569 15.081 15.441 14.24 15.183 191.0198938_MZ Citric acid Un 1.0 None None None None Citric acid (citrate) is a weak acid that is formed in the tricarboxylic acid cycle or that may be introduced with diet. The evaluation of plasma citric acid is scarcely used in the diagnosis of human diseases. On the contrary urinary citrate excretion is a common tool in the differential diagnosis of kidney stones, renal tubular acidosis and it plays also a role in bone diseases. The importance of hypocitraturia should be considered with regard to bone mass, urine crystallization and urolithiasis. (PMID 12957820) The secretory epithelial cells of the prostate gland of humans and other animals posses a unique citrate-related metabolic pathway regulated by testosterone and prolactin. This specialized hormone-regulated metabolic activity is responsible for the major prostate function of the production and secretion of extraordinarily high levels of citrate. The key regulatory enzymes directly associated with citrate production in the prostate cells are mitochondrial aspartate aminotransferase, pyruvate dehydrogenase, and mitochondrial aconitase. testosterone and prolactin are involved in the regulation of the corresponding genes associated with these enzymes. The regulatory regions of these genes contain the necessary response elements that confer the ability of both hormones to control gene transcription. Protein kinase c (PKC) is the signaling pathway for the prolactin regulation of the metabolic genes in prostate cells. testosterone and prolactin regulation of these metabolic genes (which are constitutively expressed in all mammalian cells) is specific for these citrate-producing cells. (PMID 12198595) Citric acid is found in citrus fruits, most concentrated in lemons and limes, where it can comprise as much as 8% of the dry weight of the fruit. Citric acid is a natural preservative and is also used to add an acidic (sour) taste to foods and soft drinks. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability. Intolerance to citric acid in the diet is known to exist. Little information is available as the condition appears to be rare, but like other types of food intolerance it is often described as a "pseudo-allergic" reaction. C6H8O7, Isocitric acid, D-threo-Isocitric acid, Diketogulonic acid, 2,3-Diketo-L-gulonate None None None 14.263 14.66 15.117 14.608 14.583 15.628 14.856 14.085 14.625 14.243 14.701 14.714 14.302 14.838 14.744 14.818 15.092 14.558 14.973 15.027 15.173 15.496 15.167 15.365 15.254 15.337 15.1 14.825 14.902 14.566 15.295 15.076 15.086 15.226 15.071 14.571 14.737 15.764 15.139 14.805 15.325 14.601 15.235 14.815 15.025 15.124 14.582 15.554 14.967 14.709 15.115 15.168 14.938 15.217 15.113 14.215 14.963 14.661 15.178 14.97 14.681 14.956 15.01 15.033 15.042 14.66 14.835 15.217 15.226 14.605 14.84 14.733 15.249 14.587 15.477 14.728 14.808 14.84 14.796 15.024 15.159 15.099 15.393 15.188 14.635 14.895 15.239 14.651 14.908 14.92 15.728 15.365 14.707 14.878 15.038 14.965 14.301 14.88 15.178 14.746 15.091 15.152 14.783 14.518 15.152 15.122 15.164 14.706 14.978 15.07 14.868 15.157 14.702 15.222 14.707 14.59 14.694 14.693 14.72 15.141 14.468 14.481 15.406 15.063 14.42 13.26 13.125 14.847 14.859 14.922 14.75 15.286 14.883 15.106 15.104 14.938 14.939 13.293 13.515 14.218 15.374 14.464 14.637 14.79 14.288 14.955 14.007 14.973 14.884 14.314 14.637 15.31 14.314 14.623 14.976 14.502 15.317 14.943 14.739 14.692 14.908 14.84 14.913 14.983 15.736 15.695 14.882 14.599 14.274 15.075 15.231 14.86 15.129 14.833 15.479 14.269 14.596 15.098 14.621 14.906 14.77 14.368 14.91 15.232 15.127 14.948 14.404 14.664 14.611 14.962 15.562 14.834 14.692 14.899 13.963 14.321 14.916 15.202 14.806 14.439 15.41 14.865 14.592 14.991 14.525 14.749 14.885 14.93 15.199 14.387 14.746 15.053 14.648 14.912 14.292 14.846 15.489 15.824 15.251 15.049 12.834 13.583 15.305 14.593 14.39 15.475 14.023 14.02 15.416 15.058 14.358 14.725 14.939 14.8 14.944 14.668 14.301 14.751 14.975 14.74 15.124 14.629 14.823 14.825 14.721 14.752 15.038 14.972 14.728 15.933 14.872 14.787 15.605 15.602 15.021 15.656 14.97 15.243 14.614 15.057 14.685 14.761 14.791 14.438 14.88 14.739 15.559 15.044 14.635 15.345 14.733 14.95 14.286 14.303 15.001 14.442 14.631 14.773 14.8 14.176 14.278 14.813 14.551 14.632 15.007 15.051 15.245 14.776 14.663 15.022 14.889 14.939 14.656 14.426 14.83 14.844 15.289 15.034 14.753 14.742 14.916 14.646 14.511 14.856 14.966 14.744 14.759 15.007 15.245 14.725 14.825 14.521 14.18 15.247 14.928 15.011 15.031 15.274 15.323 14.73 14.7 14.756 15.077 14.758 14.746 14.454 14.373 14.69 14.7 14.941 15.049 14.691 14.579 15.153 14.848 14.906 15.177 15.0 14.727 15.198 15.15 14.396 14.447 14.828 15.088 15.175 15.207 14.915 14.716 14.452 14.252 14.686 14.52 15.014 13.838 14.9 14.976 15.063 14.571 14.251 14.732 15.083 15.052 15.36 15.697 15.014 14.955 15.714 15.034 14.97 15.698 15.023 14.795 14.852 14.973 15.105 15.212 15.203 15.223 15.121 14.693 15.31 14.828 15.011 14.577 14.857 15.108 14.739 14.548 14.173 14.867 14.234 15.611 15.491 14.617 14.894 15.565 15.521 15.178 15.038 14.819 15.323 15.051 14.746 14.584 14.407 14.681 15.221 14.942 15.1 15.271 14.967 14.752 14.907 14.875 15.142 15.018 14.848 14.724 14.654 14.795 14.485 14.736 14.696 14.954 14.572 14.245 14.437 14.927 14.66 14.713 14.922 15.106 14.982 15.126 15.233 15.397 13.854 14.946 14.867 14.999 14.517 14.643 14.805 14.588 14.853 14.781 15.193 15.305 14.446 14.976 14.851 14.841 14.995 14.866 15.199 14.622 15.094 14.529 14.89 14.873 14.859 14.39 15.033 14.97 14.908 15.138 14.92 15.043 14.791 14.587 15.082 14.691 15.218 14.405 14.869 14.487 15.007 14.946 15.059 15.321 14.576 15.102 14.332 14.844 14.565 14.292 14.041 15.231 15.251 15.075 14.648 14.805 15.195 15.063 14.995 15.775 14.941 14.709 15.275 14.494 14.663 14.98 14.251 15.132 14.831 15.163 14.885 15.172 15.183 15.047 14.978 15.139 14.799 15.28 14.982 14.619 14.68 14.94 14.806 14.906 14.895 14.604 15.64 15.201 14.906 15.048 14.947 14.719 14.901 15.381 14.654 14.557 15.354 14.915 14.925 15.896 14.825 15.05 14.825 14.803 15.006 14.795 14.955 14.998 15.168 14.814 14.948 14.69 14.66 14.7 14.745 14.933 15.011 16.006 14.902 15.229 14.789 14.658 14.858 15.322 15.421 14.84 15.63 15.486 15.134 14.681 14.824 14.717 14.68 15.176 14.757 14.601 14.6 15.12 14.157 14.524 14.981 15.67 14.805 14.54 14.839 14.139 14.987 14.936 14.651 14.452 14.543 15.387 14.782 14.686 15.161 15.022 15.124 14.964 15.16 15.364 15.338 15.34 15.223 15.419 14.764 14.636 14.849 14.782 15.199 16.437 15.218 192.0669062_MZ Methylhippuric acid Un 1.0 None None None None Methylhippuric acid is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Methylhippuric acid is a metabolite of xylene which is an aromatic hydrocarbon widely used as a solvant. It'e level can be measured in urine of workers exposed to xylene (PMID 8689499). C10H11NO3, Phenylacetylglycine, 2-Methylhippuric acid, m-Methylhippuric acid, p-Methylhippuric acid None None None 11.946 12.011 11.741 12.095 12.608 12.456 12.03 11.802 12.014 12.878 12.199 12.009 12.403 12.029 12.188 12.214 12.123 12.063 12.054 12.042 12.397 12.155 12.023 12.454 12.217 12.525 12.101 11.775 11.919 11.73 12.004 11.957 12.027 11.953 12.055 12.139 12.096 12.333 12.098 12.245 12.058 11.752 12.115 12.47 12.151 12.209 12.479 12.29 12.105 12.074 12.13 12.433 12.171 12.12 11.989 12.623 12.22 11.907 12.077 12.44 12.042 12.176 12.364 11.971 12.156 12.436 12.146 12.06 12.154 11.599 12.399 12.087 11.854 11.881 11.98 11.832 11.715 12.083 12.535 12.217 11.939 12.649 12.375 12.074 11.983 11.963 12.538 12.108 12.273 12.221 12.424 11.989 12.228 11.99 12.047 12.273 12.296 11.986 12.116 11.946 12.236 11.843 12.073 12.171 12.239 12.845 12.469 11.962 12.197 12.128 11.918 12.401 12.245 12.155 12.146 11.832 12.098 13.636 12.192 12.141 12.129 12.353 12.038 12.263 12.127 12.337 12.332 11.812 12.088 11.955 12.158 12.195 11.985 11.948 12.406 12.22 12.094 12.268 12.378 11.792 13.209 12.274 12.187 12.31 12.198 12.461 12.057 12.229 11.652 12.12 11.963 11.948 12.641 12.568 12.027 11.851 12.099 12.428 12.113 12.307 12.47 12.285 12.385 12.223 12.263 11.746 12.275 12.137 12.034 12.023 11.951 12.84 12.47 11.918 12.221 12.171 11.839 12.576 12.098 12.108 12.73 12.422 12.379 12.166 12.268 12.771 11.913 12.178 12.386 12.27 12.317 12.167 12.058 12.031 12.219 12.323 12.468 12.186 12.618 12.495 12.264 12.216 12.089 12.116 12.248 12.213 11.828 12.136 12.162 11.906 12.166 12.255 12.059 12.271 12.061 12.367 12.493 12.597 11.858 12.161 12.372 12.425 12.113 11.917 12.494 12.168 12.12 12.212 12.863 12.069 12.084 12.254 12.381 12.112 12.301 12.03 11.987 12.245 12.185 12.605 12.046 12.217 12.129 12.13 11.874 11.849 12.431 12.19 12.018 12.101 12.187 11.844 11.662 12.291 12.101 12.454 11.932 12.088 12.134 12.414 12.497 12.194 12.279 11.894 12.215 12.036 12.088 12.23 12.115 12.176 12.147 11.843 12.279 11.871 11.912 11.793 12.067 12.422 12.1 11.996 12.042 12.319 12.186 12.462 12.681 12.488 12.498 12.546 12.121 12.03 12.03 11.84 12.132 12.006 12.076 12.068 12.218 12.118 12.168 11.985 12.386 12.178 11.985 11.964 12.091 12.378 12.178 11.772 12.347 12.213 12.203 12.271 12.4 12.664 12.529 11.94 12.153 12.673 12.059 11.796 12.316 12.248 12.013 12.049 12.031 11.88 12.077 11.935 12.768 12.455 12.431 12.247 12.136 12.123 12.264 12.145 11.848 11.973 12.103 11.906 12.007 12.025 11.946 11.698 12.143 11.92 12.271 12.2 11.842 11.825 12.416 12.173 11.921 11.687 12.29 11.968 12.057 12.091 12.613 12.198 12.376 12.534 12.042 13.528 12.131 12.445 13.14 12.131 12.13 12.134 12.222 13.406 11.899 11.771 11.723 11.737 12.165 12.413 12.505 12.317 11.992 11.971 12.537 12.335 11.977 11.556 12.183 12.067 11.752 11.952 12.046 11.912 11.927 12.171 12.0 11.877 11.984 11.8 12.423 12.137 12.1 11.814 12.364 12.435 11.923 12.206 12.119 11.865 12.325 11.695 12.301 12.07 12.054 11.899 12.228 12.113 12.299 12.046 12.339 11.99 12.091 12.022 12.522 12.268 12.768 12.135 12.204 12.263 12.125 12.426 12.224 12.527 11.88 12.021 12.235 12.166 12.259 12.06 11.847 12.11 13.046 12.117 12.059 12.224 11.693 12.239 12.243 12.4 12.387 12.542 12.001 12.322 12.174 12.322 12.278 12.322 11.805 12.364 12.386 12.252 12.197 12.071 12.018 12.232 12.016 12.091 12.089 13.191 12.04 12.102 11.887 12.257 11.759 12.264 11.786 12.002 11.88 12.147 12.344 11.914 11.926 11.905 11.958 12.034 12.279 12.068 11.91 13.268 11.847 12.164 12.186 12.164 11.664 11.788 12.465 12.18 12.025 12.746 12.134 12.099 11.815 12.141 12.021 11.981 12.207 12.111 12.126 12.007 12.515 12.056 12.4 12.034 12.344 12.173 12.003 12.151 12.334 12.063 11.774 11.797 12.073 12.197 12.05 12.614 12.3 12.217 12.177 11.906 12.131 12.173 12.385 12.352 12.249 11.967 12.376 12.624 12.35 12.279 12.222 12.267 12.157 12.103 12.191 12.187 12.213 12.522 12.45 12.225 11.952 12.082 11.837 11.845 12.752 12.264 12.698 12.957 12.445 12.614 12.393 12.128 11.962 11.844 11.637 12.662 12.087 11.957 12.074 12.549 12.006 11.983 13.099 11.448 11.879 11.921 12.012 12.144 11.871 12.426 12.414 11.962 12.014 12.298 11.976 12.055 12.591 12.531 12.513 11.863 12.489 12.442 12.141 12.587 12.373 12.497 12.439 12.186 12.057 12.36 12.409 12.69 12.298 12.064 12.009 12.034 12.159 12.208 12.046 12.372 193.0353390_MZ D-Glucuronic acid Un 1.0 None None None None Glucuronic acid is a carboxylic acid that has the structure of a glucose molecule that has had its sixth carbon atom (of six total) oxidized. The salts of glucuronic acid are known as glucuronates. Glucuronic acid is highly soluble in water. In humans, glucuronic acid is often linked to toxic or poisonous substances to allow for subsequent elimination, and to hormones to allow for easier transport. These linkages involve O-glycosidic bonds. The process is known as glucuronidation, and the resulting substances are known as glucuronides (or glucuronosides). Glucuronidation uses UDP-glucuronic acid (glucuronic acid linked via a glycosidic bond to uridine diphosphate) as an intermediate. UDP-glucuronic acid is formed in the liver of all animals. C6H10O7, Galacturonic acid, Iduronic acid, Pectic acid, Pectin, 3-Dehydro-L-gulonate, 5-Keto-D-gluconate, 2-Keto-L-gluconate None None None 12.866 12.735 12.694 13.021 12.524 12.495 13.036 12.897 12.443 12.147 12.917 12.782 12.674 12.925 12.503 13.017 13.364 12.56 12.797 13.084 12.223 12.863 12.614 12.5 12.45 12.885 13.303 12.637 13.665 13.022 13.089 13.067 13.167 13.119 12.567 12.823 12.645 12.295 12.98 12.64 12.591 12.581 12.901 12.831 12.665 12.602 12.334 13.636 12.671 12.623 13.058 12.379 12.557 12.928 13.141 12.613 12.959 12.977 12.537 12.975 12.849 12.44 12.932 13.085 12.831 13.335 13.16 12.918 12.619 12.486 12.42 12.874 12.922 12.462 12.546 13.201 12.877 12.996 12.623 12.614 12.901 13.072 13.152 13.107 12.782 12.522 12.241 12.32 12.523 12.522 12.638 12.605 13.017 13.142 12.454 12.623 12.74 12.645 12.442 12.85 12.705 12.341 12.262 12.748 13.024 12.426 12.538 12.567 12.578 12.976 12.905 12.472 13.321 12.793 13.504 12.751 12.307 12.663 12.463 12.326 13.036 13.156 12.468 12.42 12.667 12.901 12.886 12.387 12.368 13.027 12.938 12.818 12.858 12.839 13.013 12.369 13.188 12.418 12.756 12.505 12.615 12.412 12.431 13.292 12.288 12.371 12.769 12.737 13.297 12.54 12.941 12.045 12.12 12.591 12.161 12.452 12.415 12.726 13.009 12.975 12.572 12.571 13.058 12.691 12.145 12.908 12.721 12.672 12.541 12.465 12.362 12.764 12.734 13.021 12.991 12.929 12.651 12.741 13.089 12.951 12.513 12.835 12.799 12.987 13.013 11.92 12.527 13.168 13.115 12.631 13.155 13.103 13.006 12.829 12.897 12.99 12.451 12.559 12.372 12.725 13.06 12.66 13.179 12.798 13.317 13.049 12.665 12.306 13.312 12.685 12.927 12.672 12.565 12.839 12.892 13.386 13.168 13.21 12.908 12.959 12.82 13.143 12.412 12.528 12.767 12.76 12.932 12.773 12.143 12.289 12.397 12.585 12.623 12.095 13.378 12.268 12.77 12.935 12.635 12.332 12.786 12.783 13.08 12.954 12.654 13.104 12.573 12.486 12.866 12.93 12.694 12.476 12.273 12.324 12.446 12.861 12.566 12.772 12.803 12.309 12.724 13.069 12.249 12.331 12.574 12.513 12.787 12.955 13.384 13.098 12.948 13.328 12.799 13.21 12.817 12.806 13.135 13.195 12.948 13.45 13.203 13.018 13.479 12.484 12.588 13.071 12.762 12.444 12.903 12.98 12.607 12.969 13.028 12.751 13.137 12.703 12.93 13.194 12.772 12.953 12.741 13.159 12.955 13.361 13.394 12.925 13.087 13.078 13.107 13.146 12.928 12.598 13.046 13.228 12.785 12.542 12.68 12.995 13.064 12.578 13.017 13.311 12.576 12.521 12.518 12.51 12.582 12.449 12.258 11.564 12.547 12.649 12.599 12.15 12.673 12.613 12.876 12.373 12.63 12.733 12.42 12.766 12.761 13.052 13.421 12.906 13.15 13.169 13.901 13.249 12.947 13.115 12.632 13.025 13.04 12.892 13.152 13.566 13.616 12.81 12.29 12.566 12.404 12.442 12.749 12.609 12.785 12.939 13.151 13.041 12.492 12.409 13.117 13.073 12.848 12.502 12.797 12.731 12.83 13.202 12.45 12.766 12.319 12.245 12.209 12.286 13.042 12.845 12.385 12.458 12.433 12.346 12.32 12.887 12.321 12.88 12.62 12.583 12.457 13.151 12.554 13.104 12.24 12.538 12.374 12.325 12.195 13.117 13.141 13.039 12.662 12.709 12.501 12.845 12.889 13.504 12.997 13.01 12.458 12.912 12.941 12.617 12.831 12.648 13.213 13.028 12.941 13.048 12.965 12.647 13.066 12.328 13.744 13.001 13.271 13.216 12.133 12.123 12.612 12.764 12.526 12.571 12.614 13.019 12.448 12.818 12.509 13.205 13.197 13.445 13.747 12.951 12.718 13.17 12.411 12.268 13.034 12.521 13.046 12.818 12.446 12.927 12.315 12.661 13.154 12.625 13.174 12.703 12.81 12.442 13.027 13.144 12.619 12.541 12.947 13.228 12.629 12.426 12.031 12.602 12.45 12.327 12.568 11.827 12.8 13.263 12.853 12.039 12.854 13.001 12.464 12.238 12.524 13.145 12.112 12.942 12.768 12.635 12.794 13.509 13.051 12.745 13.086 12.883 12.725 12.661 12.642 12.443 12.845 12.585 12.802 12.745 13.316 12.534 12.962 13.041 12.613 12.37 12.499 12.282 12.803 12.361 12.385 13.364 12.717 12.509 12.337 13.311 12.498 12.483 12.774 12.314 12.398 12.569 12.649 12.55 12.403 12.764 12.599 12.881 12.256 12.89 12.666 12.942 12.711 12.871 13.017 12.971 12.668 12.867 13.135 12.746 12.564 12.623 13.573 12.883 12.428 12.739 13.157 12.557 13.061 13.193 12.537 13.112 13.09 12.793 12.742 13.471 13.209 13.001 12.929 13.116 12.955 12.743 13.154 12.61 12.596 12.729 12.345 12.705 13.163 13.123 12.664 12.563 12.745 12.948 12.847 12.66 12.549 12.62 12.406 12.885 13.343 13.523 13.02 12.471 12.894 12.496 12.84 12.552 12.584 13.311 13.392 12.934 13.157 12.037 12.635 13.214 194.0819672_MZ Methyl-Tyr Un 1.0 None None None None C10H13NO3 None None None 11.438 11.131 12.667 11.14 11.513 11.202 11.37 10.979 11.005 11.774 11.218 11.005 11.305 11.161 11.491 11.124 11.267 11.08 10.935 11.089 11.225 11.118 11.168 11.058 11.24 11.311 11.352 10.972 11.391 11.095 11.015 11.196 11.594 11.004 11.17 10.878 10.967 11.204 11.104 11.354 11.352 10.902 11.383 10.973 14.176 11.062 12.14 11.142 11.297 11.074 10.935 11.165 10.976 11.05 11.017 12.221 10.999 10.783 11.333 11.195 11.2 11.26 11.239 11.091 11.23 11.12 10.914 11.26 10.978 11.034 11.458 11.165 11.077 11.075 10.993 11.253 12.963 11.34 11.413 11.387 10.989 11.411 11.079 10.896 10.974 11.193 11.045 11.305 11.123 11.253 11.173 11.214 11.162 11.147 11.287 11.539 11.105 11.336 11.266 11.382 11.29 11.123 11.186 11.024 11.03 11.411 11.137 11.293 10.953 11.17 11.24 11.458 11.348 11.17 10.949 11.033 11.118 11.039 11.671 11.365 11.011 11.024 11.152 10.883 11.106 11.058 11.077 11.114 11.352 11.451 11.218 11.162 11.108 11.036 10.984 11.598 11.162 11.54 11.126 11.204 11.167 11.577 12.023 11.234 11.286 11.544 11.066 11.194 10.994 11.084 11.136 11.8 11.202 11.15 11.544 11.228 10.861 11.094 10.944 11.525 11.298 11.272 11.251 10.968 11.077 11.205 11.338 10.945 11.01 11.087 11.042 12.531 11.491 10.937 11.006 11.356 10.925 11.476 11.279 10.776 11.339 11.093 10.959 11.147 11.116 11.805 10.946 11.336 10.915 11.473 10.835 10.832 11.095 11.402 10.984 13.44 11.569 11.111 11.363 11.608 10.979 11.06 11.087 11.09 10.931 11.184 10.955 11.802 11.038 11.016 11.531 11.024 11.061 11.294 11.218 10.989 10.902 10.931 11.177 11.211 10.985 10.957 11.019 11.181 11.192 11.161 10.988 11.069 11.243 11.123 12.009 11.363 11.163 11.001 11.364 11.332 11.374 11.476 11.102 11.229 10.903 11.163 11.289 11.374 11.177 11.194 10.968 11.178 11.211 11.176 10.904 11.122 11.73 11.297 11.15 11.348 11.121 11.241 11.328 11.698 11.072 10.892 11.14 10.907 10.985 11.102 11.082 11.223 11.258 11.106 11.41 11.027 10.745 11.143 10.982 10.978 11.175 11.346 11.157 11.108 11.049 11.104 11.093 11.128 11.236 11.427 11.165 11.459 11.165 11.186 10.957 10.931 11.255 10.971 11.102 11.553 10.979 11.067 11.266 11.983 11.031 11.059 11.256 11.089 11.262 11.237 10.983 10.972 11.308 10.938 11.431 11.497 11.153 11.236 11.172 10.946 11.029 11.042 10.987 10.974 11.105 10.995 11.167 11.25 11.449 11.246 11.353 11.12 11.245 12.264 11.426 11.072 11.075 11.059 11.511 11.256 11.461 11.05 11.242 11.351 11.359 12.703 11.29 11.328 11.147 11.08 11.229 11.591 10.916 11.296 11.645 11.254 11.235 11.049 11.336 11.195 11.551 13.756 11.602 11.26 11.13 10.998 10.755 11.388 10.959 11.202 11.015 10.884 11.188 10.954 10.842 11.336 11.041 11.028 11.083 11.037 15.788 11.176 11.222 11.047 11.202 12.751 12.695 11.343 11.305 11.07 11.044 11.264 11.364 11.372 11.34 11.411 12.273 11.049 11.739 10.903 11.087 11.063 10.853 11.065 11.107 10.956 11.258 16.075 11.404 11.69 11.258 11.148 11.084 11.178 10.883 10.862 11.955 11.074 11.114 11.046 11.138 10.933 11.233 11.015 11.173 11.41 11.53 11.018 11.036 11.127 11.505 11.386 11.037 10.964 11.444 11.484 10.969 10.946 11.13 11.0 11.14 11.419 11.104 11.122 11.35 11.102 11.33 11.403 11.127 11.351 11.465 11.357 10.994 11.421 11.279 10.996 11.186 11.263 11.29 11.046 11.187 11.16 11.135 10.998 11.265 11.023 11.063 11.227 10.918 11.193 11.132 11.521 11.474 11.03 10.911 10.846 11.129 11.17 11.184 11.096 11.112 11.923 11.166 11.051 11.12 11.271 10.991 11.171 11.277 11.075 11.157 11.665 11.145 11.255 10.89 11.343 11.114 10.909 12.004 11.229 11.121 11.501 11.142 10.965 11.122 11.317 11.099 11.677 11.2 11.006 11.178 11.009 11.032 10.912 12.082 11.054 11.171 12.097 11.039 11.134 11.743 10.978 11.8 11.208 10.911 11.115 10.922 11.93 11.051 11.058 10.877 10.971 10.935 11.104 10.84 11.079 10.922 11.229 10.997 14.662 11.462 10.946 10.974 10.911 11.217 10.978 10.928 11.013 11.049 11.157 11.107 11.163 11.4 10.978 11.085 11.059 11.089 11.147 11.123 11.124 11.369 11.178 11.516 11.199 10.779 10.886 10.998 10.884 11.081 11.03 10.777 11.003 11.313 10.955 11.307 11.142 11.22 11.238 11.12 11.399 11.645 11.31 10.91 11.128 11.071 11.218 11.739 11.26 11.221 11.527 10.921 10.953 12.512 11.064 11.126 11.078 10.884 10.989 11.019 13.442 11.188 11.653 11.063 11.06 11.007 11.038 10.871 10.936 11.001 11.018 11.165 11.441 195.0511479_MZ Galactonic acid Un 1.0 None None None None Galactonate is increased in red blood cells of galactosemic patients, due to a galactose-1-phosphate uridyltransferase (GALT) deficiency ((PMID 14680973, OMMBID: The Metabolic and Molecular Bases of Inherited Disease, Ch.72). C6H12O7, Gluconic acid, Gulonic acid None None None 17.488 16.503 16.893 16.967 17.001 17.111 16.988 16.718 16.918 16.565 16.964 17.169 17.145 17.225 16.24 16.564 17.67 16.632 17.282 17.621 16.799 16.851 16.869 17.073 17.158 17.602 16.862 16.416 17.021 16.314 17.198 17.199 17.345 17.488 16.412 16.714 16.854 16.919 16.987 16.943 16.899 16.376 16.992 16.722 17.519 17.148 16.441 17.593 16.701 16.695 16.944 16.53 17.13 17.424 16.972 16.601 17.04 17.023 17.065 17.058 16.835 17.084 16.694 16.538 16.176 16.862 16.862 17.216 16.761 16.553 16.356 16.676 17.261 16.985 16.931 16.895 16.544 17.122 16.86 16.708 17.441 17.135 17.159 16.952 16.714 16.52 16.954 16.687 16.595 16.64 17.089 17.476 17.137 16.929 17.016 16.96 16.969 17.128 16.942 16.747 16.882 16.511 16.398 16.934 17.093 16.603 16.707 17.229 16.975 16.819 16.786 16.414 17.542 17.343 17.877 16.637 17.149 16.387 17.006 16.836 17.35 17.004 16.362 17.137 17.072 15.994 15.801 16.82 17.171 17.517 17.124 17.121 17.453 17.494 17.587 16.879 17.041 15.845 16.04 16.686 17.16 16.699 16.221 16.988 16.276 15.994 16.273 16.581 17.045 16.795 16.356 16.194 16.153 16.604 16.424 16.789 16.786 16.765 16.785 17.156 16.669 17.001 17.079 16.718 16.385 17.179 17.279 17.094 16.846 16.336 16.889 17.059 17.435 16.899 16.821 16.903 16.624 16.519 16.373 16.754 16.575 16.806 16.749 16.924 16.588 15.884 16.88 16.791 16.711 16.308 17.291 17.479 16.557 16.481 16.651 16.77 16.654 16.674 17.382 17.102 17.47 16.695 17.981 17.117 16.814 16.814 16.996 16.685 17.383 16.937 17.135 17.059 16.399 17.028 16.311 16.894 16.72 17.894 16.679 16.646 16.085 15.982 16.845 16.452 16.251 16.663 16.274 16.257 16.595 16.685 16.524 16.652 16.819 16.391 16.817 16.369 16.62 16.985 16.67 16.494 17.083 17.068 17.412 17.218 16.963 16.963 17.218 16.774 16.72 17.411 17.036 16.958 17.091 16.881 16.266 17.662 16.242 16.588 16.626 16.773 17.094 17.392 17.078 16.845 16.762 16.705 17.263 17.147 17.617 17.379 16.942 17.056 17.017 17.287 16.685 16.785 17.549 17.248 17.501 17.821 17.985 17.261 16.959 17.146 16.688 17.007 16.615 16.477 17.03 16.955 16.695 17.065 17.037 17.041 17.227 16.788 17.558 17.352 17.097 17.113 17.633 16.082 16.272 16.872 16.969 16.645 17.207 16.951 17.275 17.557 16.803 16.797 17.074 17.933 16.904 16.924 17.035 17.424 17.098 16.802 16.977 17.362 17.005 17.276 17.312 17.178 17.486 17.062 16.847 15.965 17.095 17.205 16.476 16.467 16.963 16.959 17.377 17.564 16.718 17.235 17.049 16.988 16.787 17.48 17.638 17.225 17.34 18.195 17.875 16.998 16.756 16.875 16.992 17.154 16.942 16.787 17.721 17.509 15.729 16.31 16.598 16.398 16.984 16.264 16.81 17.281 17.285 17.525 17.214 16.749 17.578 16.45 17.287 17.459 16.652 16.455 16.71 16.71 16.974 17.473 16.811 17.223 16.556 16.567 16.273 16.443 17.182 16.59 16.552 16.556 16.595 16.427 17.085 16.551 16.362 17.023 16.678 16.589 16.92 17.055 16.756 16.757 16.335 16.576 16.538 16.703 16.798 17.89 17.668 17.538 16.878 17.438 16.78 17.464 17.317 17.96 17.866 17.722 16.504 17.368 17.375 17.166 16.559 16.411 17.172 16.519 17.662 17.052 16.938 16.979 17.332 16.957 17.262 17.346 17.277 17.048 16.059 16.29 16.529 16.575 16.874 16.962 16.798 16.881 16.712 16.934 16.545 17.864 17.153 17.296 17.489 17.017 16.948 17.249 16.982 16.527 17.013 16.966 16.933 17.23 16.832 17.2 16.743 17.412 16.996 16.857 17.692 17.443 17.647 16.734 17.272 17.013 16.865 16.985 17.451 17.518 16.676 16.489 16.702 16.727 16.847 16.391 16.824 16.258 17.094 17.103 16.86 16.728 16.913 17.338 16.411 16.525 16.739 17.327 16.868 17.52 17.383 16.976 17.382 18.022 16.893 16.628 17.407 16.934 17.155 16.573 16.759 16.304 16.799 16.69 17.064 17.065 17.066 16.495 16.885 16.843 16.501 16.29 16.813 16.624 17.005 16.987 16.828 16.911 17.058 16.642 16.582 17.044 16.922 16.441 17.124 16.977 16.824 16.076 16.31 17.004 16.785 16.461 16.748 16.599 16.074 16.743 16.65 17.422 17.097 17.15 17.447 17.218 16.935 17.195 16.99 16.948 16.664 17.084 18.021 17.156 16.739 16.271 17.423 17.045 17.482 17.923 17.004 17.505 17.747 17.432 16.373 17.218 16.803 16.921 16.955 17.174 16.898 16.804 16.953 16.436 16.826 16.835 17.264 16.862 17.374 17.088 16.705 16.868 17.3 17.366 17.25 16.403 16.718 17.384 16.441 17.477 17.49 17.513 17.303 16.591 17.686 17.202 17.71 17.04 17.013 17.682 17.476 17.604 17.238 16.404 17.108 17.35 196.0973054_MZ Metanephrine Un 1.0 None None None None C10H15NO3 None None None 14.005 13.664 13.595 14.145 13.413 11.428 14.715 14.247 13.359 13.405 14.135 13.927 13.461 14.409 14.625 14.75 14.041 13.813 14.32 14.349 14.105 13.733 13.715 13.953 13.771 14.742 14.326 14.577 14.079 13.69 14.318 13.596 14.165 14.077 13.349 14.267 13.993 14.284 14.574 14.134 13.87 14.181 14.08 14.05 14.736 13.61 13.453 14.186 13.687 14.193 14.124 11.671 13.959 13.426 14.077 14.549 13.687 14.518 13.881 14.01 14.419 13.826 14.477 14.252 14.249 13.448 14.181 14.11 14.62 14.298 13.573 13.074 13.646 13.476 14.067 13.576 14.028 13.405 13.38 14.01 14.762 11.42 12.982 14.446 12.565 14.533 13.146 13.259 13.606 14.3 13.226 12.991 13.978 13.922 13.331 13.719 13.822 13.608 14.104 14.852 14.009 14.188 13.867 14.207 14.017 12.919 13.299 13.982 13.944 14.434 14.715 13.518 14.011 14.022 14.2 13.75 13.229 13.63 11.389 13.923 14.018 14.106 14.229 14.362 14.206 13.979 14.631 13.774 14.643 12.988 14.446 14.178 13.565 13.831 12.798 10.778 13.374 14.478 15.114 13.839 13.632 14.244 11.627 14.661 13.721 11.543 13.943 12.742 14.464 14.402 14.211 14.123 13.327 13.345 13.48 13.394 13.583 14.318 14.203 14.012 13.931 14.352 14.909 13.903 14.032 13.863 14.058 13.749 13.585 14.04 14.194 14.411 14.358 13.912 13.775 14.893 14.084 11.31 14.089 14.424 12.32 13.491 13.357 12.547 13.262 13.454 13.824 13.981 13.998 12.11 13.954 14.221 13.85 14.024 13.43 13.71 12.707 13.957 13.35 13.47 14.7 14.044 14.685 14.161 13.688 14.054 14.797 13.77 14.355 13.226 13.958 14.307 13.254 14.423 13.738 14.769 14.149 14.828 15.248 14.47 14.335 14.534 12.377 13.394 13.082 14.108 14.903 14.893 13.128 14.056 13.394 12.951 14.096 13.846 14.17 13.676 13.473 13.81 15.06 14.259 13.833 14.695 14.004 13.71 13.996 14.489 14.448 14.061 13.803 13.849 13.759 14.033 13.672 13.744 14.076 13.598 13.354 13.832 13.874 11.268 14.139 14.105 13.318 13.6 14.16 14.121 13.413 14.08 14.406 14.728 14.708 14.191 14.742 14.458 13.603 13.601 13.926 15.18 13.718 14.421 14.111 14.502 13.628 14.188 14.462 14.451 14.09 13.438 13.917 13.881 13.771 14.394 14.712 13.745 13.655 13.386 14.126 14.277 14.801 14.1 14.535 13.71 13.862 14.501 14.354 13.903 13.894 14.679 13.364 13.786 14.067 13.714 13.526 14.654 14.62 14.092 14.221 13.363 14.67 13.88 14.649 14.355 13.502 13.519 13.728 13.738 13.618 14.024 13.324 14.462 14.329 14.5 14.216 14.085 13.969 13.191 13.739 13.351 13.73 13.858 13.716 14.014 14.012 14.347 14.504 13.709 14.279 14.422 14.57 14.562 14.2 14.406 13.804 13.841 13.86 13.896 14.591 14.485 11.869 14.275 13.868 14.267 13.775 13.0 14.238 14.197 13.902 13.809 15.247 14.116 14.156 13.31 14.014 14.216 14.105 13.679 13.776 13.214 13.324 14.013 13.702 13.881 13.684 13.587 13.686 13.551 14.092 14.018 13.473 13.585 13.631 13.368 14.203 13.895 14.255 14.173 13.687 12.921 14.075 14.567 13.898 14.486 13.914 13.813 13.649 14.269 13.116 11.372 13.042 13.893 10.757 14.085 13.503 14.383 13.053 14.62 15.03 14.337 13.653 14.58 13.619 13.88 13.95 13.525 13.906 13.303 13.792 13.761 13.244 13.779 14.263 14.186 13.795 13.912 13.896 13.991 13.906 14.203 14.149 14.044 11.645 14.387 13.673 14.122 14.609 14.292 13.687 11.448 12.933 14.64 14.948 14.401 13.045 13.572 13.201 13.325 13.959 13.665 14.232 14.785 14.185 14.428 13.214 14.038 15.18 13.88 14.276 14.507 15.233 13.752 13.735 13.283 14.308 13.188 13.855 14.102 14.187 14.099 13.174 13.708 14.73 14.343 14.496 13.776 14.137 14.333 14.472 13.075 13.636 14.38 13.905 13.786 13.402 13.918 13.326 13.509 13.748 12.784 14.527 14.473 14.212 14.213 13.344 13.894 13.847 14.262 13.885 13.352 14.591 14.002 14.053 14.288 13.809 13.434 13.501 14.417 13.839 13.429 13.981 13.836 14.084 13.663 13.739 13.885 14.62 14.454 13.948 14.554 14.446 13.98 14.643 11.173 13.686 14.542 14.555 13.979 13.737 14.464 14.205 14.118 13.891 14.403 13.775 14.216 14.038 14.109 13.925 13.961 13.537 13.871 13.555 13.448 14.529 14.617 14.923 14.275 13.713 13.6 14.719 14.083 14.182 13.495 14.02 12.745 14.877 14.272 13.383 13.613 14.151 14.665 14.209 14.417 14.403 14.515 13.049 13.819 13.668 13.934 13.047 14.018 13.293 14.167 14.093 13.803 13.206 14.571 14.566 12.725 13.149 13.825 13.769 14.534 14.619 14.313 14.244 13.553 14.331 14.132 13.932 14.52 14.509 14.065 13.771 13.45 14.213 13.557 14.378 14.488 198.0220038_MZ O-Phosphohomoserine Un 1.0 None None None None O-phosphohomoserine is a naturally occurring analogue of phosphonate amino acids. O-phosphohomoserine has been found in trace amounts in shotgun-metabolomics analysis in mouse tissue extracts, and is the substrate of a threonine analog enzyme in murine species. O-phosphohomoserine, an analogue of the excitatory amino acid antagonist 2-amino-phosphonovalerate is an N-methyl-D-aspartate (NMDA) antagonist. (PMID: 3528930, 17034760, 17665876). C4H10NO6P, O-Phosphothreonine None None None 14.837 12.918 13.516 13.644 13.49 13.359 12.376 13.221 13.151 14.051 15.149 15.587 14.215 14.64 11.942 12.264 11.811 11.493 11.816 11.736 11.672 11.886 11.769 11.25 12.21 12.778 12.01 12.528 13.042 12.223 12.155 11.829 12.289 11.807 12.176 12.379 12.355 12.337 12.002 12.492 11.648 11.875 11.893 12.177 12.525 12.035 11.797 11.776 11.693 11.906 12.27 11.423 12.002 11.807 12.074 11.974 11.518 12.084 12.077 12.504 11.984 12.085 12.374 11.993 11.955 11.693 11.783 12.017 11.658 11.958 11.645 11.899 11.392 11.639 12.923 11.297 11.066 11.457 11.672 12.111 11.851 12.188 11.723 12.233 11.9 11.578 12.16 11.814 11.641 11.669 11.899 11.573 11.958 12.235 11.21 11.683 12.104 11.727 11.803 11.986 12.028 11.632 11.284 12.295 12.282 12.363 12.105 12.108 12.087 12.402 12.161 11.944 11.878 11.704 11.893 11.25 11.508 13.618 11.714 12.029 12.232 12.12 11.185 12.712 12.535 11.802 12.104 11.642 12.677 12.235 11.83 12.085 11.326 12.243 11.727 11.917 12.645 11.906 11.972 11.757 12.255 12.805 12.049 12.171 11.761 11.353 11.419 11.588 12.182 11.857 11.924 11.632 11.873 12.024 11.449 11.681 12.059 12.111 11.768 12.178 12.02 12.138 12.928 11.781 11.931 11.43 11.957 11.612 11.819 12.196 12.299 12.653 12.321 11.789 12.122 12.419 12.185 12.014 11.829 11.954 12.096 12.091 12.141 12.064 12.677 11.685 11.753 12.411 12.492 12.011 12.73 13.552 11.863 12.75 12.143 12.386 11.558 12.164 11.863 12.307 12.707 11.816 12.221 12.436 11.91 12.456 12.589 11.943 12.179 12.646 12.478 12.964 11.651 12.403 12.146 11.771 11.697 12.485 12.446 11.967 11.698 11.82 13.556 12.943 12.512 12.608 12.407 12.378 12.072 11.457 11.966 12.214 12.057 11.338 11.709 11.77 11.731 11.822 12.51 11.92 11.798 11.969 11.718 11.721 11.924 11.825 11.618 11.665 11.479 12.039 11.864 11.935 11.549 12.427 12.241 12.09 11.508 11.414 11.607 11.972 12.147 11.506 12.056 12.888 12.516 11.897 11.526 12.11 12.669 12.109 12.777 11.775 11.991 12.389 11.632 11.945 13.781 13.093 12.661 12.156 12.811 12.456 11.652 11.899 12.191 12.447 12.332 12.447 12.253 12.209 13.175 12.014 12.085 12.663 11.931 12.786 12.38 12.121 12.571 12.653 14.349 11.649 11.848 12.472 12.577 12.017 12.679 12.095 11.932 12.79 13.166 12.677 12.416 12.941 12.826 12.471 12.518 11.83 12.099 12.174 12.009 11.941 11.625 11.406 11.837 11.925 12.165 12.004 11.969 11.15 12.851 12.758 11.758 12.338 12.303 12.033 12.81 11.778 11.699 11.866 11.17 12.327 12.89 12.216 12.723 11.796 12.162 12.297 12.089 12.744 12.388 12.433 13.021 14.124 12.204 12.945 12.807 12.382 11.971 11.945 12.102 11.711 12.813 11.631 12.085 12.581 11.993 12.446 12.064 11.934 12.183 11.945 11.977 12.18 11.857 11.818 12.226 12.372 12.654 12.427 12.077 12.914 12.958 12.516 12.0 11.295 12.387 11.738 11.854 11.345 11.896 11.387 11.904 11.686 11.943 11.844 11.881 11.425 12.702 12.319 12.231 11.954 11.405 11.824 11.384 11.856 12.216 12.304 11.806 12.182 11.182 11.926 11.892 11.898 11.696 12.061 12.047 11.985 11.676 12.142 11.901 11.414 11.627 12.049 12.49 11.912 11.975 11.825 12.126 11.816 11.949 11.457 12.216 12.691 12.146 12.362 11.44 11.64 11.738 12.147 12.252 11.409 12.083 12.804 12.261 12.18 12.447 12.296 11.595 12.09 12.145 12.096 11.841 12.175 13.458 11.974 13.032 11.856 13.391 12.333 12.658 12.555 11.941 12.011 12.781 11.984 13.647 12.495 13.177 14.841 12.967 12.074 12.791 12.231 12.404 13.306 13.903 11.728 12.061 12.188 13.169 12.121 12.766 12.69 11.816 12.399 12.781 12.643 12.27 12.339 11.736 12.237 12.402 12.632 12.466 14.073 11.948 12.21 13.11 13.053 11.915 11.561 12.297 12.101 12.3 12.126 12.142 12.331 13.167 12.307 11.632 12.351 12.354 11.408 11.594 11.883 11.326 11.725 11.715 11.81 11.726 11.871 12.094 12.667 12.385 12.212 12.059 12.204 11.757 12.098 12.745 12.752 12.126 12.149 12.368 12.621 12.499 11.878 12.243 11.904 12.317 12.199 11.871 12.086 12.379 12.568 13.101 12.87 12.235 12.829 11.724 11.768 12.285 12.947 11.953 12.81 13.287 11.593 11.869 12.029 12.362 11.764 12.223 11.44 11.714 11.928 10.742 12.327 11.247 12.468 12.507 11.265 11.893 12.118 12.235 11.545 12.482 12.226 11.357 12.622 13.063 12.997 12.411 12.414 12.273 12.14 12.393 11.893 13.182 12.338 12.46 12.212 12.067 12.439 12.105 11.845 12.843 12.143 13.22 13.144 12.607 11.715 12.326 12.145 12.008 12.184 13.676 13.727 198.0888468_MZ gamma-Glutamyl-beta-aminopropiononitrile Un 1.0 None None None None C8H13N3O3 None None None 10.572 11.489 10.633 11.256 11.228 10.287 10.548 10.774 11.311 10.649 11.233 11.045 10.904 10.985 11.226 11.047 10.826 10.734 10.788 11.103 10.852 10.601 10.424 10.615 10.832 11.014 10.18 12.143 10.467 10.83 11.176 10.953 10.87 11.033 10.673 10.879 11.173 10.971 10.715 10.732 10.801 10.915 11.644 11.712 11.634 10.577 10.769 10.878 11.189 10.986 10.794 10.851 11.276 10.982 10.86 10.543 11.374 10.704 11.056 11.411 11.488 10.761 10.929 11.152 11.52 10.57 10.61 10.779 11.387 11.021 10.699 10.808 11.273 10.812 10.778 10.996 10.878 11.031 10.962 10.481 11.466 10.785 10.735 10.784 10.484 10.917 10.367 10.603 10.453 10.701 10.983 10.68 10.773 11.038 11.398 10.608 10.916 11.11 10.825 10.575 11.371 11.425 10.774 10.574 10.758 11.59 11.776 10.581 10.955 10.678 11.048 11.206 10.733 10.875 11.606 11.294 10.912 10.571 10.623 11.165 10.886 10.955 11.147 11.318 11.347 11.11 11.089 10.278 10.204 10.513 10.488 10.701 10.069 11.298 11.388 10.451 10.985 10.677 10.701 11.302 10.745 11.736 10.661 11.271 10.588 10.72 11.072 10.935 10.893 10.966 11.242 10.658 11.798 11.977 10.845 10.838 11.109 10.754 10.919 10.61 11.023 11.029 11.393 12.113 10.919 11.039 10.464 10.679 10.81 10.959 10.543 11.08 10.9 11.125 11.115 11.28 10.549 10.648 11.055 11.133 10.643 10.621 10.74 10.58 11.044 10.96 11.02 11.291 10.715 11.331 10.836 10.889 10.822 11.326 10.666 10.648 10.632 10.488 10.998 10.97 10.798 10.837 10.693 10.493 10.603 10.857 11.437 10.778 10.452 10.742 10.992 11.039 10.835 10.786 11.083 10.741 10.649 10.953 11.077 11.212 11.221 11.202 10.916 10.862 11.238 11.392 10.808 10.706 10.604 10.406 10.623 10.687 10.735 10.451 10.782 10.717 10.583 10.729 10.645 11.183 10.835 10.992 10.547 10.567 11.263 11.718 10.527 10.656 10.927 11.051 10.982 10.944 11.216 11.401 11.847 10.41 10.938 10.363 10.522 10.479 10.674 10.757 11.443 10.508 10.599 11.135 10.689 10.758 11.97 11.206 10.624 11.588 11.649 10.876 11.009 10.663 11.588 11.779 11.244 10.811 10.905 11.2 10.904 10.535 10.769 11.251 10.983 11.041 10.824 10.767 11.531 11.202 11.044 11.289 10.792 11.455 10.639 11.233 11.188 10.845 10.471 11.131 10.926 11.2 11.253 10.995 11.105 11.222 10.996 10.72 11.75 11.248 10.78 10.907 10.692 11.316 11.416 10.843 11.118 11.556 10.729 11.088 10.883 10.74 10.74 10.6 10.945 11.71 11.463 11.092 11.265 11.342 11.267 11.19 10.77 11.421 11.024 10.764 10.701 10.947 10.429 10.622 10.894 11.042 11.093 10.808 10.59 10.991 10.743 11.584 11.064 10.649 10.77 10.456 10.669 10.725 10.773 10.571 10.694 10.693 10.868 10.886 11.02 11.5 11.199 11.036 10.803 10.646 10.771 10.475 11.082 11.284 10.611 10.864 11.623 10.744 11.07 10.703 11.173 10.777 10.803 10.575 11.301 10.846 10.883 11.403 10.898 10.875 11.13 10.907 10.74 10.778 10.819 10.953 10.766 10.534 10.93 10.826 10.998 10.928 10.644 11.701 10.825 10.738 10.883 10.786 10.732 10.716 11.167 11.212 11.248 10.975 10.829 11.067 10.79 11.311 10.553 10.897 10.747 11.297 11.447 10.946 10.614 10.781 11.149 10.865 10.661 10.736 10.978 11.366 11.396 11.124 11.242 10.713 11.365 11.41 10.608 10.67 10.765 10.764 10.769 10.771 11.239 10.954 10.801 10.755 10.992 10.74 10.581 10.589 10.781 10.735 10.364 10.838 10.7 10.623 11.271 10.997 10.836 11.701 11.015 10.689 10.673 10.783 11.167 11.435 10.77 11.366 10.962 10.739 10.727 10.873 10.656 10.808 10.778 11.1 10.99 11.03 10.63 10.793 10.86 11.431 10.728 11.582 10.935 10.671 10.624 10.879 10.816 10.758 11.653 10.796 11.367 10.717 10.669 10.794 11.004 10.484 10.74 10.899 10.887 11.063 10.643 10.38 11.123 11.26 10.829 11.437 11.181 11.553 11.337 11.146 10.923 10.977 11.014 10.974 10.646 10.989 10.957 11.13 10.853 10.668 11.159 10.848 11.013 10.937 10.681 11.414 10.736 10.96 11.097 10.762 11.267 10.81 11.538 10.54 11.203 11.546 11.335 11.388 11.788 11.846 10.897 10.954 10.998 10.959 11.053 10.883 10.855 11.197 11.094 10.765 10.925 11.729 10.508 11.64 11.196 11.382 10.982 10.825 10.778 11.369 10.776 10.721 10.625 11.022 11.017 10.778 11.068 11.342 11.552 10.838 11.37 11.411 11.401 11.419 11.263 10.811 10.983 11.066 11.357 12.118 12.077 10.875 10.502 12.012 12.345 11.045 11.128 11.403 10.754 10.892 11.023 11.082 10.914 11.022 11.16 10.821 11.191 11.397 11.063 11.076 11.294 11.004 11.052 11.047 10.58 11.088 198.1133260_MZ Ecgonine methyl ester Un 1.0 None None None None Ecgonine methyl ester is a major metabolite of cocaine. It is generally not measured by HPLC because it is poorly detectable by UV, and its water solubility makes recovery from urine difficult. Using modified solid-phase extraction procedures, recoveries of 85% for ecgonine methyl ester could be obtained from urine. (PMID:1298401). C10H17NO3 None None None 10.711 11.087 10.585 11.203 11.569 10.924 10.529 10.726 10.715 11.028 11.167 10.775 10.88 10.745 11.096 11.223 11.279 10.602 10.761 11.206 10.778 10.433 10.797 10.943 10.656 10.818 11.018 11.087 11.133 10.931 11.034 11.369 11.182 11.112 10.855 10.562 10.946 10.854 10.586 10.704 10.521 10.539 10.884 11.393 12.063 10.669 11.388 11.272 10.893 10.921 11.334 11.06 10.862 11.301 10.697 10.821 10.731 11.174 11.161 10.818 10.828 10.71 11.294 10.635 11.079 11.178 11.166 11.046 10.489 10.438 10.731 11.125 11.255 10.982 11.075 11.24 11.228 11.145 10.787 11.151 10.794 11.268 11.29 11.018 11.053 10.667 10.785 11.094 11.058 11.019 11.158 11.027 11.309 11.444 10.773 10.988 11.183 11.168 10.657 10.68 10.881 10.543 10.612 10.408 10.658 10.849 10.913 10.543 10.796 10.773 11.431 11.628 11.105 10.938 11.016 10.872 10.814 10.926 10.494 10.643 10.389 10.305 11.081 11.067 10.843 11.107 11.325 10.629 10.956 10.943 10.926 10.982 10.642 10.748 10.558 10.464 11.083 11.228 11.071 10.78 10.819 11.025 11.084 11.355 10.952 11.053 11.268 11.047 11.335 10.779 11.037 10.754 11.121 11.205 10.64 10.512 10.534 10.917 11.254 11.145 10.887 11.249 11.194 11.081 10.745 10.535 10.825 11.027 11.264 10.88 10.6 11.271 11.046 10.867 11.12 11.036 10.937 11.143 10.418 10.772 11.142 10.892 11.294 10.996 10.864 11.21 11.103 10.842 10.428 10.663 10.7 10.581 10.949 11.047 10.877 11.068 10.92 10.947 11.054 10.832 10.395 10.778 10.587 10.537 10.574 10.567 10.653 10.758 10.555 11.131 10.706 10.976 10.433 10.648 10.834 11.527 11.373 10.65 11.028 11.266 11.062 11.047 10.939 11.008 11.127 10.728 10.696 10.778 10.911 10.335 10.996 10.809 11.134 10.722 10.835 10.935 10.698 10.749 10.797 10.813 10.98 11.144 11.034 10.969 11.503 11.591 10.569 10.584 10.478 10.715 10.41 11.04 10.836 11.046 11.282 11.147 10.947 10.963 10.981 10.867 11.361 11.144 10.57 10.515 10.444 10.748 10.592 11.09 11.207 10.986 11.095 11.254 11.019 11.025 11.122 10.798 10.994 11.088 10.929 10.824 10.922 11.056 10.9 10.943 11.142 11.096 10.883 11.153 10.891 10.98 11.373 11.345 11.064 10.882 11.236 11.305 10.484 10.917 10.646 10.782 11.011 11.05 11.034 11.019 11.396 11.041 11.349 11.209 11.157 10.942 11.382 11.493 10.979 10.871 10.293 10.56 10.457 10.803 10.406 10.953 10.688 10.65 11.086 10.871 10.742 11.375 10.948 11.159 10.719 11.037 11.157 11.007 10.981 11.065 11.334 11.288 10.925 10.757 11.231 11.103 10.952 11.243 11.07 11.207 11.373 10.21 10.809 10.946 10.254 10.805 10.898 10.674 10.633 10.616 10.743 10.803 10.729 10.86 11.183 11.41 11.142 11.031 10.948 11.103 11.357 10.673 11.773 10.637 10.543 10.568 10.359 10.904 10.94 10.637 10.981 11.003 10.675 11.427 11.484 11.437 11.034 10.481 11.013 10.415 10.616 10.629 11.246 11.236 10.853 10.725 10.549 10.366 10.538 10.256 10.583 10.292 10.706 10.257 10.774 10.763 10.648 10.867 10.691 10.292 10.338 10.961 10.61 10.843 10.743 11.007 10.81 11.277 10.771 10.996 10.829 10.823 10.562 10.825 10.977 11.003 11.358 10.889 10.895 11.056 11.027 11.205 10.682 10.941 10.894 11.142 10.66 10.828 10.374 10.504 10.831 11.253 10.769 11.708 10.703 10.703 10.873 10.697 10.794 11.038 10.664 10.704 10.769 10.836 11.121 11.579 11.372 11.196 10.921 11.117 11.184 10.358 10.846 10.956 11.31 10.765 11.041 10.634 10.724 10.571 10.654 10.977 10.816 11.003 10.961 10.649 10.48 10.383 10.429 10.87 10.706 10.869 10.804 10.956 10.664 10.803 10.538 10.337 10.543 10.7 10.898 10.894 11.026 11.501 10.93 10.459 10.871 10.881 10.807 11.255 11.541 10.709 10.618 10.9 11.06 10.981 11.15 10.831 10.675 11.139 10.994 10.873 10.775 10.982 10.992 10.917 11.697 10.901 11.382 11.107 11.156 10.78 10.903 11.28 11.104 11.253 10.794 10.846 11.436 11.113 10.667 10.529 10.795 10.787 10.697 10.941 11.028 10.683 11.219 11.246 11.182 11.081 10.924 10.717 10.75 10.78 10.721 10.948 10.762 11.185 11.286 11.28 11.427 11.254 11.081 11.256 10.695 10.889 10.669 11.276 10.449 11.571 10.943 11.019 10.563 10.66 11.167 10.693 11.148 10.758 10.664 10.863 10.25 11.204 10.776 10.893 11.286 10.688 10.959 10.758 10.929 11.149 11.407 10.847 10.421 11.144 11.164 11.018 10.815 11.039 11.269 11.166 11.184 10.904 11.77 11.169 11.165 11.12 11.049 11.48 11.382 10.895 10.962 10.913 11.11 10.852 10.868 11.092 11.308 11.603 11.701 11.308 11.091 10.851 199.1703053_MZ Dodecanoic acid Un 1.0 None None None None Lauric acid, or dodecanoic acid is the main fatty acid in coconut oil and in palm kernel oil, and is believed to have antimicrobial properties. It is a white, powdery solid with a faint odor of bay oil. Lauric acid, although slightly irritating to mucous membranes, has a very low toxicity and so is used in many soaps and shampoos. C12H24O2 None None None 15.99 15.642 15.434 16.08 15.212 16.275 15.438 14.86 16.116 16.855 15.997 15.928 15.364 15.597 16.137 15.641 15.709 15.446 15.548 15.709 16.145 15.067 15.165 15.283 16.325 16.145 16.846 14.457 16.113 16.177 15.357 16.4 15.977 15.605 16.587 15.875 15.217 16.001 15.408 16.025 16.237 14.705 15.847 15.408 15.764 15.569 16.535 15.866 15.33 15.56 16.011 17.442 16.65 15.766 15.199 15.827 15.167 14.937 16.465 15.779 15.757 15.897 15.203 15.849 16.194 15.119 15.378 15.656 15.452 15.647 16.796 16.081 15.316 15.859 14.873 15.793 15.641 15.989 16.055 15.812 15.05 16.29 15.446 14.666 15.266 15.532 17.017 16.118 15.672 15.412 15.759 15.307 16.106 14.746 15.316 16.098 15.72 15.259 15.609 14.947 16.405 15.184 15.739 15.177 15.313 16.347 16.437 16.044 15.708 15.468 15.436 15.219 15.404 15.68 15.028 15.728 15.218 15.09 15.49 16.323 15.711 15.474 15.477 15.527 15.055 14.565 14.548 14.872 15.191 15.078 15.8 15.971 15.382 15.714 15.195 16.201 15.57 15.316 14.965 15.765 16.636 15.622 16.359 15.659 15.818 16.561 15.548 15.649 14.974 15.502 15.129 15.946 15.473 15.853 16.05 16.048 16.226 15.795 15.025 16.247 15.981 16.095 15.325 15.828 16.801 14.989 15.686 15.604 15.738 16.251 16.341 16.194 15.944 14.954 15.739 15.256 15.121 16.448 15.61 15.372 16.598 15.039 15.662 15.84 14.957 15.111 15.14 15.977 15.398 16.562 15.651 15.318 15.406 15.989 15.129 15.523 16.32 15.567 15.741 16.307 15.561 15.439 15.697 16.131 15.003 15.668 14.839 15.893 14.698 15.582 14.904 16.333 15.422 15.566 15.785 14.905 15.093 15.762 14.778 15.63 14.891 15.147 15.549 15.858 14.517 15.662 15.226 15.133 16.338 15.985 15.857 16.508 15.765 16.244 15.805 15.491 15.961 16.123 16.491 15.947 15.016 15.42 16.177 15.935 15.151 16.029 15.687 15.848 15.815 16.052 15.558 16.04 16.303 16.166 16.166 15.795 15.539 16.22 15.959 16.778 16.32 15.503 15.949 15.271 15.703 15.673 15.038 15.987 14.944 15.542 16.228 14.963 14.274 14.605 15.389 15.607 15.364 15.275 15.348 16.033 15.824 16.427 15.69 15.891 16.189 16.044 16.226 15.934 16.242 15.917 15.32 15.314 16.165 15.244 15.08 14.763 16.208 14.96 15.205 16.179 14.909 15.298 15.469 15.299 15.939 15.572 15.664 15.526 16.011 15.6 16.124 16.017 15.052 15.648 15.605 15.367 15.413 15.498 15.127 15.643 15.256 15.421 15.473 16.128 16.602 15.888 15.831 16.025 15.592 16.213 16.639 15.004 16.177 16.502 17.645 15.645 15.681 15.11 15.661 15.274 15.572 16.245 15.246 15.253 15.442 15.258 15.457 15.62 15.418 15.238 15.808 16.071 16.33 15.236 16.558 16.308 15.712 15.664 16.834 15.581 15.22 15.383 15.875 16.807 15.796 15.512 15.312 16.028 16.292 15.637 14.97 16.184 16.956 15.632 15.131 16.006 15.12 15.889 15.928 15.721 15.395 15.517 15.626 15.781 15.833 15.385 15.136 14.94 15.713 15.864 15.335 16.34 15.734 15.512 15.889 15.898 14.938 15.264 15.65 15.241 15.698 15.613 16.116 15.44 15.992 15.912 15.966 16.302 15.439 14.887 15.155 15.771 16.259 14.923 15.787 15.231 15.397 16.117 15.316 15.7 15.148 16.149 15.929 15.206 15.463 15.181 15.897 16.012 15.356 15.649 15.74 16.363 15.345 15.4 15.288 15.279 16.662 18.868 15.764 16.302 16.84 15.809 15.453 15.748 15.761 16.193 15.6 16.736 14.974 16.219 15.485 16.005 15.566 16.392 16.061 15.304 15.344 15.342 16.035 15.62 16.049 15.396 15.817 15.892 14.761 15.28 16.032 14.3 14.964 15.5 15.465 15.917 15.495 16.13 16.743 15.582 15.5 15.317 15.358 14.902 15.022 15.493 15.572 15.408 15.518 15.254 15.454 15.957 15.897 16.097 15.32 16.187 15.424 15.328 16.998 16.039 16.081 16.934 16.117 15.627 14.975 15.404 16.284 15.546 15.298 15.48 15.748 15.344 15.831 15.202 15.552 15.734 14.863 14.986 15.456 15.621 15.619 15.123 16.151 16.001 15.278 15.388 15.519 15.27 15.826 15.527 15.349 15.672 16.277 15.693 15.446 14.775 15.493 16.243 16.048 15.917 15.746 15.478 15.512 15.308 15.914 15.327 15.615 15.485 15.622 15.548 15.388 15.564 15.987 14.941 15.368 15.32 16.238 16.122 16.102 15.299 16.098 16.01 15.148 16.38 15.334 14.989 15.007 15.914 15.246 15.459 14.181 15.545 15.561 15.184 17.034 14.676 14.948 15.375 15.633 15.861 15.934 15.868 15.299 15.412 15.856 16.086 15.173 16.616 15.602 15.808 15.201 14.806 16.537 16.481 15.806 16.697 15.506 15.911 16.161 15.578 16.303 16.153 16.022 15.94 15.6 15.316 14.972 14.828 15.35 15.82 15.896 15.537 202.1083944_MZ L-Acetylcarnitine Un 1.0 None None None None L-Acetylcarnitine is an acetic acid ester of carnitine that facilitates movement of acetyl CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. In addition to his metabolic role, acetyl-L-carnitine (ALC) posses unique neuroprotective, neuromodulatory, and neurotrophic properties this may play an important role in counteracting various disease processes. (PubMed ID 15363640). C9H17NO4 None None None 12.057 12.718 13.008 12.562 13.001 11.695 12.387 13.971 12.596 12.421 12.761 12.498 13.217 13.512 12.546 13.508 12.85 12.805 12.861 13.034 12.618 12.295 12.24 12.616 12.656 12.821 12.353 13.094 12.295 12.128 13.143 12.837 12.302 12.494 12.608 12.915 12.783 12.757 12.771 12.699 12.819 12.441 12.175 12.897 12.607 12.551 13.465 12.096 12.84 13.078 13.096 12.789 13.169 12.617 12.251 13.008 12.481 12.699 12.199 12.7 13.087 12.543 12.751 12.598 13.202 12.697 12.698 12.804 12.705 12.286 12.796 12.68 12.432 12.819 13.132 12.551 12.032 12.599 12.652 12.579 12.477 12.493 12.123 13.099 12.669 12.395 12.717 12.327 12.776 12.875 12.264 12.831 12.679 12.806 12.96 12.245 12.541 12.613 12.513 12.694 12.658 12.504 12.065 13.616 12.456 12.642 12.4 13.269 13.32 12.74 12.871 14.097 12.465 12.763 12.942 12.553 12.923 12.628 12.512 13.126 12.246 12.302 12.077 13.486 12.999 14.058 14.445 12.788 13.035 12.248 12.142 12.843 11.948 12.307 11.99 12.38 12.631 13.637 14.026 12.5 13.278 12.846 12.333 12.625 12.878 12.241 12.064 12.36 12.641 13.151 12.959 12.561 12.771 12.894 12.341 12.082 13.116 12.982 12.787 12.803 13.556 12.654 13.292 12.662 12.057 11.571 12.681 12.645 12.588 12.449 12.106 13.165 12.673 12.194 12.948 13.235 12.966 12.632 12.554 12.585 12.669 12.969 12.781 12.635 12.319 15.513 12.969 12.273 12.589 12.143 13.077 12.816 12.94 12.746 12.673 12.628 12.13 12.326 14.34 13.109 12.488 12.854 13.312 12.779 12.372 12.518 13.214 12.275 12.533 12.835 12.692 12.641 12.353 12.652 12.442 12.879 12.372 12.551 12.837 12.808 14.271 14.039 12.848 11.646 13.117 13.052 13.88 13.808 12.506 12.309 13.666 13.074 12.908 12.353 12.75 12.105 12.183 12.389 12.687 12.381 12.642 13.242 12.385 12.368 13.507 13.004 12.572 12.37 12.14 12.482 12.935 12.449 11.902 13.119 12.685 12.975 12.159 12.057 12.112 12.462 12.773 12.479 12.738 12.544 12.399 12.581 12.012 12.407 13.247 12.534 12.404 12.883 13.119 13.169 12.938 12.173 12.54 13.551 13.057 12.458 12.374 12.575 12.608 13.476 12.675 12.973 12.834 14.097 12.267 13.019 13.25 12.752 12.808 13.402 13.006 12.938 11.79 12.325 12.985 12.47 12.981 12.722 12.643 13.109 13.092 12.684 12.32 12.799 12.675 12.896 13.023 13.7 12.669 12.425 12.738 12.897 12.673 12.405 12.495 12.862 13.17 13.036 12.834 12.109 12.428 12.655 13.589 12.532 12.563 12.917 12.791 13.208 12.341 12.722 12.551 12.628 12.643 11.794 12.864 12.364 12.438 12.676 12.373 12.732 12.637 12.146 12.216 12.667 11.944 13.088 14.759 12.874 12.918 12.177 12.173 12.841 12.737 12.298 12.037 13.205 13.11 12.234 12.794 12.684 12.85 12.485 12.727 12.037 12.327 12.588 12.422 12.803 12.461 12.485 12.082 12.373 12.626 12.794 13.065 12.628 13.289 12.45 12.927 12.752 12.759 12.43 13.195 12.528 12.434 12.834 12.39 12.763 12.402 11.953 12.63 12.27 11.959 11.933 13.581 12.263 12.924 12.752 12.189 12.463 12.27 12.598 12.79 12.562 12.501 12.822 12.736 12.868 12.462 13.081 12.544 12.78 12.489 12.855 13.35 12.979 12.407 12.083 13.622 12.307 12.503 12.156 13.793 12.15 13.049 12.599 12.49 12.208 11.681 12.506 12.529 12.594 12.438 12.562 12.715 12.405 12.938 12.499 12.237 12.147 12.653 13.063 13.812 12.792 12.154 12.658 12.56 12.943 12.492 12.12 12.441 12.592 12.56 12.974 12.614 13.295 13.085 12.207 12.594 12.111 13.809 12.869 12.716 14.095 13.107 13.534 12.551 12.429 12.726 12.107 12.212 12.239 12.942 12.845 12.782 12.891 12.774 12.616 12.921 12.961 12.797 12.618 13.059 12.625 13.347 12.382 12.375 12.497 12.708 12.351 12.619 12.423 11.925 12.202 12.595 12.343 12.891 12.661 12.908 12.538 13.31 13.054 12.849 12.725 13.043 12.539 12.612 12.813 12.364 12.289 12.351 12.699 12.229 13.073 12.723 12.898 12.561 12.71 13.129 12.25 12.7 13.053 13.022 13.011 12.789 12.564 12.854 13.094 12.813 12.939 13.18 12.568 12.274 12.304 12.53 12.245 13.221 12.719 12.387 12.404 12.941 12.905 12.721 13.099 12.887 13.496 12.983 12.394 12.586 12.985 12.39 12.881 12.426 12.29 12.688 12.336 12.121 12.291 13.148 12.408 12.024 12.863 11.733 12.832 12.233 13.452 12.563 12.624 13.226 13.033 12.256 12.215 12.843 12.752 12.193 12.12 13.402 13.103 13.09 12.84 12.55 13.178 12.944 12.666 13.2 13.005 12.956 12.501 12.704 12.841 12.829 12.186 12.629 12.769 12.695 12.532 12.843 12.736 12.963 12.046 12.268 11.883 12.952 13.717 203.0824159_MZ Tryptophan Un 1.0 None None None None Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com). C11H12N2O2 None None None 14.331 14.502 14.454 14.671 14.42 14.75 14.64 14.201 14.559 14.374 14.559 14.461 14.852 14.729 14.459 14.896 14.695 14.446 14.619 14.667 14.982 14.58 14.692 14.619 14.671 15.096 14.665 14.839 14.62 14.244 14.762 14.514 14.422 14.158 14.882 14.532 14.723 15.276 14.464 14.76 14.435 14.452 14.482 15.053 14.694 14.657 14.506 14.517 14.545 14.415 14.874 14.628 15.366 14.978 14.795 14.423 14.252 14.68 14.321 14.635 14.643 14.579 14.836 14.322 14.666 14.216 14.236 14.973 14.487 14.548 14.287 14.449 14.605 14.31 14.843 14.259 14.574 14.024 14.647 14.525 14.845 14.98 14.554 14.586 14.335 14.518 14.939 14.805 14.322 14.462 14.965 14.665 14.602 14.818 14.501 14.462 14.474 14.16 14.651 14.66 14.719 14.782 14.365 14.399 14.7 14.703 14.772 14.432 14.669 14.595 14.377 15.869 14.441 14.361 14.609 14.172 14.494 14.493 14.41 14.798 14.205 14.533 14.249 15.129 15.011 15.61 15.872 13.974 14.496 14.044 14.509 14.63 14.069 14.679 14.451 14.367 14.462 15.017 15.345 14.031 14.919 14.795 14.365 14.864 14.231 14.207 14.34 14.219 14.471 14.127 14.129 14.502 14.573 14.614 14.258 14.335 14.649 14.565 14.203 14.572 14.743 14.892 14.709 14.545 14.107 14.102 14.483 14.195 14.272 14.453 14.659 15.043 14.916 14.272 14.691 14.477 14.548 14.843 14.731 14.207 14.873 15.013 14.539 14.472 14.496 15.071 14.602 14.777 14.342 14.599 14.78 14.665 14.743 14.792 14.397 14.661 14.115 14.493 14.754 14.012 14.754 14.353 14.592 14.827 14.483 14.38 14.579 14.519 14.29 14.437 14.489 14.784 14.813 14.559 14.446 14.75 14.526 14.743 14.357 14.588 15.616 15.706 14.672 14.261 14.368 14.499 15.465 15.356 14.273 13.871 14.412 14.362 14.652 14.376 14.245 14.845 13.963 14.176 14.887 14.596 14.261 14.546 14.373 14.447 14.597 14.453 14.55 14.618 14.028 14.387 14.938 14.699 14.475 15.014 14.526 14.707 14.48 14.255 14.303 14.57 14.721 14.305 14.8 14.678 14.672 14.4 14.283 14.587 14.87 14.383 14.551 14.196 14.334 14.513 14.573 14.287 14.844 14.707 14.375 14.303 14.542 14.414 14.871 14.491 14.761 14.92 14.684 14.76 14.463 14.424 14.672 14.55 14.28 14.323 14.541 14.485 14.725 14.723 14.786 14.552 14.473 14.423 14.176 14.202 14.917 14.459 14.519 14.36 14.255 14.5 14.568 14.785 14.113 14.802 14.748 14.541 14.66 14.457 14.086 14.412 13.858 14.265 14.568 14.112 14.003 14.546 14.856 14.668 14.313 14.287 14.879 14.894 14.41 14.895 14.758 14.661 14.781 14.732 14.361 14.568 14.403 14.324 14.583 14.405 14.92 14.185 14.629 14.806 14.664 14.245 14.775 14.38 14.605 14.625 13.978 14.616 14.651 14.423 14.273 14.656 15.114 14.779 14.604 14.588 14.73 14.539 14.761 14.842 14.408 14.656 14.713 14.597 14.396 14.303 14.321 14.462 14.379 14.702 14.782 14.674 14.423 14.344 14.62 14.731 14.819 14.193 14.984 14.691 14.427 14.181 13.738 13.977 14.753 14.676 14.888 14.361 14.757 14.923 15.102 14.757 14.748 14.36 14.245 13.996 13.98 14.414 14.741 14.787 14.448 14.826 14.356 14.959 14.291 14.279 14.435 14.688 14.789 14.713 15.266 14.646 14.376 14.468 14.191 14.12 14.23 14.268 14.159 14.078 14.087 14.253 14.453 14.255 14.247 14.408 14.475 14.245 13.735 13.998 14.334 14.287 14.621 14.345 14.12 14.691 14.595 14.664 14.539 15.057 14.491 14.686 14.637 14.519 14.633 14.854 14.47 14.621 14.127 14.34 14.439 14.269 14.481 14.137 14.108 14.062 14.511 14.46 14.973 14.774 14.559 15.216 14.512 14.741 14.931 14.623 14.349 14.697 14.879 14.24 14.267 14.266 14.794 14.457 14.554 14.566 14.478 14.336 14.866 14.426 14.583 14.74 14.509 14.47 14.076 14.182 14.371 15.015 14.125 14.625 14.794 14.559 14.505 14.608 14.625 14.318 15.147 14.38 14.814 14.686 14.705 14.572 14.821 14.925 15.009 14.422 14.327 14.634 14.444 14.612 14.342 14.693 14.501 14.162 14.812 14.935 14.817 14.642 14.96 14.503 14.377 14.725 15.007 14.63 14.446 14.84 14.753 14.208 14.389 14.479 14.679 14.524 14.62 14.367 14.453 14.573 14.755 14.781 14.737 14.817 14.667 14.669 13.982 14.184 14.415 14.622 14.621 14.892 14.819 14.451 14.425 14.206 14.124 14.611 14.638 14.862 14.39 14.633 14.201 14.59 14.007 14.325 14.855 13.813 14.475 14.161 14.273 14.258 14.349 14.804 14.563 13.967 14.893 14.79 14.383 14.611 14.133 14.487 14.354 14.036 14.708 14.313 14.786 14.806 14.892 14.587 14.856 14.667 14.793 14.72 14.834 15.049 14.979 14.437 14.623 14.196 14.504 14.396 15.2 14.962 224.0577845_MZ Lipoamide Un 1.0 None None None None Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2). C8H15NOS2 None None None 11.717 11.632 10.979 11.516 11.036 11.023 11.818 11.033 11.55 11.256 11.49 11.496 11.564 11.778 11.459 11.512 11.468 11.099 11.024 11.315 11.147 11.471 11.314 11.341 11.322 11.62 11.242 11.726 11.319 11.263 11.516 11.578 11.371 11.432 11.111 11.265 11.579 11.79 11.481 11.193 11.504 11.151 11.678 11.799 11.782 11.176 10.733 11.306 11.438 11.568 11.358 11.286 11.07 11.316 11.466 11.1 11.61 11.605 11.521 11.676 11.936 11.229 11.583 11.41 11.324 11.18 11.357 11.479 11.644 11.202 11.365 11.407 11.551 11.301 11.501 11.405 11.447 11.466 11.601 11.096 11.464 11.412 11.402 11.327 11.028 11.238 11.257 11.057 11.221 11.335 11.248 11.362 11.317 11.491 11.32 10.932 11.464 11.173 11.468 11.621 11.58 11.591 11.19 11.211 11.581 11.517 11.412 11.452 11.49 11.475 11.539 11.428 11.19 11.242 11.348 11.444 11.247 11.248 11.099 11.26 11.394 11.4 11.232 11.213 11.633 11.62 11.665 10.99 11.103 11.086 11.144 11.365 11.101 11.495 11.364 11.238 11.549 11.369 11.442 12.069 11.528 11.406 11.222 11.747 11.33 11.25 11.408 11.252 11.295 11.523 11.478 10.975 12.11 11.945 11.233 11.044 11.572 11.316 11.428 11.265 11.452 11.513 11.469 11.481 11.454 11.744 10.859 11.222 11.281 11.235 10.947 11.4 11.348 11.36 11.402 11.509 10.956 11.059 11.483 11.524 11.164 11.365 11.298 11.205 11.392 11.42 11.416 11.517 11.302 11.186 11.418 11.605 11.338 11.415 11.198 11.344 11.231 11.38 11.189 11.284 11.569 11.515 11.606 11.357 11.381 11.517 11.745 11.232 11.605 11.244 11.523 11.325 11.906 11.663 11.182 11.529 11.378 11.449 11.613 11.595 11.854 11.859 11.284 11.402 11.342 11.387 11.759 11.608 11.21 11.14 10.768 11.18 11.314 10.939 11.391 11.132 11.213 11.549 11.298 11.153 11.273 11.592 11.215 11.278 11.353 11.707 11.456 11.41 11.175 11.424 10.976 11.414 11.464 11.652 11.911 11.467 11.288 11.069 10.858 11.047 11.197 10.981 11.776 11.183 11.292 11.679 11.226 11.221 11.761 11.686 11.113 11.634 11.388 11.534 10.97 11.089 11.447 11.814 11.721 11.482 11.39 11.395 11.32 11.207 11.214 11.474 11.481 11.214 11.366 11.296 11.379 11.54 11.561 11.33 11.365 11.429 11.489 11.647 11.553 11.427 11.099 11.332 11.362 11.535 11.684 11.121 11.48 11.342 11.395 11.303 11.545 11.406 11.151 11.54 11.459 11.387 11.595 11.662 11.574 11.094 11.342 11.349 11.248 11.33 11.322 11.321 11.174 11.779 11.75 11.007 11.464 11.758 11.567 11.432 11.388 11.744 11.31 11.484 11.081 11.621 11.32 11.334 11.194 11.506 11.56 11.432 11.576 11.47 11.587 11.14 11.367 11.331 11.049 11.467 11.375 11.541 11.674 11.471 11.16 11.324 11.304 11.522 11.127 11.223 11.509 11.508 11.392 11.253 11.681 11.445 11.403 11.518 11.491 11.434 11.559 11.214 11.273 11.534 11.367 11.222 11.078 11.251 11.553 11.271 11.249 11.347 11.338 11.352 11.319 11.292 11.331 10.924 11.309 11.301 11.464 11.404 11.584 11.267 11.424 11.553 11.226 11.907 11.215 11.154 11.143 11.342 11.051 11.283 11.32 11.687 11.338 11.464 11.053 11.482 11.136 11.972 11.357 11.586 11.254 11.549 11.63 11.49 11.357 11.209 11.344 11.178 11.099 11.223 11.256 11.417 11.632 11.346 11.616 11.522 11.494 11.386 11.324 11.023 11.496 11.461 11.366 11.112 11.457 11.652 11.175 11.517 11.469 11.307 11.43 11.442 11.49 11.377 11.447 11.407 11.125 11.216 11.271 11.156 11.394 11.495 11.361 11.422 10.948 11.308 11.732 11.593 11.449 12.168 11.78 11.391 11.147 11.275 11.171 11.244 11.477 11.606 11.129 11.274 11.134 11.328 11.408 11.593 11.331 11.395 11.419 11.626 11.335 10.647 11.431 11.643 11.647 11.109 11.409 11.102 10.9 11.238 11.32 11.209 11.062 11.316 11.52 11.244 11.119 10.839 11.478 11.46 11.155 11.479 11.348 11.455 11.611 11.517 11.778 11.443 11.716 11.542 11.368 11.345 11.635 11.313 11.712 11.208 11.388 11.629 11.411 11.54 11.508 11.783 11.3 11.46 11.705 11.783 11.779 11.71 11.555 11.254 11.256 11.549 11.565 11.469 11.466 11.87 11.333 11.662 11.211 11.258 11.17 11.394 11.5 11.314 11.387 11.277 11.446 11.692 11.675 11.756 11.373 11.429 11.429 11.323 11.352 11.477 10.945 11.629 11.389 11.636 10.956 11.271 11.359 11.357 11.463 11.331 11.996 11.395 11.734 11.143 11.167 11.546 11.247 11.528 11.283 12.256 11.238 11.167 11.404 11.696 12.101 11.671 11.127 11.171 11.276 11.389 11.715 11.406 11.259 11.469 11.823 11.428 11.779 11.714 11.812 11.448 11.693 11.458 11.648 11.124 11.294 11.804 204.0668516_MZ Indolelactic acid Un 1.0 None None None None Indolelactic acid is a tryptophan metabolite found in human plasma and serum and normal urine. Tryptophan is metabolized by two major pathways in humans, either through kynurenine or via a series of indoles, and some of its metabolites are known to be biologically active. Indolelactic acid is present in various amounts, significantly higher in umbilical foetal plasma than in maternal plasma in the protein-bound form. (PMID 2361979, 1400722, 3597614, 11060358, 1400722). C11H11NO3, 5-Methoxyindoleacetate, Cinnamoylglycine None None None 11.835 11.392 11.969 11.737 11.554 12.619 11.997 11.11 11.425 11.648 11.511 11.622 11.381 11.518 11.369 11.766 12.053 11.29 11.861 12.175 11.682 11.189 11.551 11.785 11.677 12.219 11.384 11.668 11.584 11.344 11.925 11.604 11.338 11.645 11.492 11.66 11.395 12.241 11.542 11.776 11.463 11.262 11.275 11.881 11.745 11.457 11.4 11.439 11.434 11.739 11.813 11.579 11.877 11.765 11.419 11.33 11.351 11.375 11.549 11.467 11.556 11.639 11.689 11.512 11.751 11.341 11.611 11.774 11.313 11.599 11.412 11.458 11.591 11.418 11.76 11.577 11.349 11.222 11.591 11.459 11.481 12.223 11.813 11.414 11.392 11.429 11.863 11.604 11.783 11.693 12.168 11.491 12.038 11.538 11.986 11.456 11.611 11.252 11.404 11.383 11.612 11.214 11.355 11.816 11.343 11.947 11.44 11.318 11.5 11.534 11.224 13.022 11.578 11.398 11.374 11.144 11.251 12.494 11.238 11.257 11.212 11.501 11.403 11.478 11.45 11.467 11.388 10.971 11.158 11.022 11.149 11.462 11.11 11.232 11.332 11.433 11.593 11.272 11.608 11.382 11.632 11.775 11.642 11.563 11.544 11.57 11.627 11.599 11.836 11.531 11.614 11.169 11.737 11.559 11.298 11.169 11.468 11.696 11.44 11.53 11.507 11.651 11.827 11.506 11.16 11.292 11.437 11.279 11.246 11.277 11.386 11.609 11.668 11.372 11.82 11.74 11.975 11.925 11.291 11.378 11.77 11.34 11.518 11.439 11.612 12.163 11.38 11.46 11.178 11.26 11.434 11.687 12.025 11.639 11.359 11.552 11.668 11.414 11.589 11.308 11.289 11.467 11.414 11.371 11.488 11.457 11.241 11.115 11.32 11.398 11.147 11.253 11.275 11.486 11.492 11.564 11.6 11.908 11.374 11.692 11.671 11.598 11.579 11.097 11.739 11.428 11.621 11.531 11.533 11.112 11.475 11.323 11.595 11.493 11.478 11.557 11.346 11.4 11.276 11.523 11.397 11.678 11.293 11.447 11.5 11.687 11.356 11.23 11.268 11.371 11.848 11.576 11.453 11.809 11.36 11.295 11.281 11.474 11.492 11.572 11.186 11.452 11.561 11.292 11.411 11.152 11.061 11.557 12.213 11.481 11.352 11.388 12.191 11.785 11.633 11.148 11.554 11.762 11.48 11.286 11.374 11.35 11.363 11.549 11.567 11.555 11.478 11.597 11.688 11.677 11.56 11.671 11.732 11.68 11.74 11.364 11.621 11.401 11.453 11.54 11.844 11.451 11.595 12.108 11.608 11.641 11.918 11.493 11.709 11.654 11.734 11.704 11.378 11.694 11.6 11.443 11.392 11.475 11.552 11.412 11.734 11.419 11.392 11.152 11.342 11.052 11.574 11.597 11.388 11.108 11.608 12.054 11.263 11.343 11.569 11.41 11.488 11.205 11.368 11.734 11.64 11.141 11.178 11.61 12.369 11.089 11.374 11.406 11.536 12.043 11.697 11.91 11.709 11.575 10.935 11.474 11.618 11.285 11.612 11.685 11.676 11.455 11.52 11.619 11.317 11.269 12.398 11.58 11.419 11.583 11.604 11.636 11.299 11.49 11.216 11.457 11.695 11.605 11.7 12.129 11.515 11.102 11.617 11.29 11.249 11.199 12.024 11.743 11.279 11.124 11.022 11.093 11.39 11.27 11.498 11.319 11.546 11.308 11.676 11.403 11.508 11.233 11.193 11.468 11.161 11.157 11.382 11.25 11.222 11.787 11.579 11.51 11.412 11.393 11.51 11.716 11.687 11.509 12.157 11.361 11.825 11.167 11.087 11.111 11.481 11.409 11.319 10.894 11.264 11.253 11.332 11.273 11.294 11.245 11.244 11.491 11.192 11.2 11.337 11.502 11.758 11.506 11.399 11.263 11.085 11.524 11.197 11.753 11.798 11.532 11.625 11.622 11.423 11.731 11.586 11.068 11.361 11.458 11.42 11.476 11.146 11.008 11.097 11.347 11.446 11.539 11.506 11.535 11.54 12.131 11.323 11.389 11.304 11.399 11.447 11.254 11.779 11.44 11.51 11.287 11.396 11.08 11.317 11.948 11.625 11.349 11.512 10.912 11.524 11.76 11.513 11.13 10.985 11.275 11.522 13.134 10.935 11.524 11.199 11.513 11.49 11.628 11.381 11.339 12.223 11.388 11.691 11.84 11.78 11.486 11.438 11.81 11.85 11.373 11.527 11.753 11.67 11.385 11.381 11.394 11.26 11.38 11.586 11.376 11.788 11.811 11.508 11.708 11.592 11.369 12.049 11.66 11.672 11.483 11.577 11.763 11.659 11.394 11.524 11.382 11.401 11.195 11.571 11.724 11.789 12.424 12.416 12.083 11.318 12.002 11.638 11.671 11.28 11.333 11.622 11.584 11.474 10.894 11.276 11.187 11.344 11.207 11.535 11.481 11.457 11.369 10.885 12.065 12.321 11.379 11.923 11.8 11.852 11.402 11.455 11.875 11.802 11.368 11.189 11.504 12.634 11.748 11.555 11.794 11.997 11.347 11.513 11.889 12.721 11.258 11.506 11.687 11.748 11.889 11.828 11.517 11.491 11.546 11.608 11.525 11.85 11.801 12.245 11.881 12.153 11.536 12.131 12.064 229.0718180_MZ Sedoheptulose Un 1.0 None None None None Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. Sedoheptulose is a seven-carbon ketose sugar originally found in Sedum spectabile, a common perennial garden plant. Later it was shown to be widely distributed in the plants of the Crassulaceae family. The Crassulaceae, or orpine family, is a family of dicotyledons. They store water in their succulent leaves. They are found worldwide, but mostly occur in the Northern Hemisphere and southern Africa, typically in dry and/or cold areas where water may be scarce. The family includes about 1,400 species in 33 genera. As a result, this sugar is often found to be part of the human diet. This sugar, D-sedoheptulose (I), is a significant intermediary compound in the cyclic regeneration of D-ribulose. It also plays an important role as a transitory compound in the cyclic regeneration of D-ribulose for carbon dioxide fixation in plant photosynthesis. -- www.accessscience.com. C7H14O7 None None None 11.556 11.985 12.239 11.939 11.93 11.381 11.551 12.929 11.711 13.037 11.975 11.919 12.491 12.752 12.96 12.396 11.583 11.304 11.408 12.993 11.622 12.149 11.48 12.277 11.662 11.828 11.873 11.715 11.941 11.735 12.282 12.18 12.243 12.43 11.832 11.752 11.924 11.862 11.953 12.108 11.968 11.472 11.404 11.869 11.439 11.68 12.593 11.774 12.651 12.618 12.261 11.843 12.179 12.232 12.059 12.833 12.688 11.677 11.846 11.626 11.917 11.721 11.946 12.246 12.131 12.008 12.19 12.096 11.62 11.709 12.149 12.144 12.308 12.035 12.21 11.999 11.553 11.518 11.615 11.618 12.492 11.848 11.494 12.232 12.049 11.416 11.581 12.227 12.378 12.243 13.063 12.506 12.13 12.76 12.482 12.244 12.17 12.553 12.346 12.292 12.299 11.875 11.817 12.143 11.994 11.928 11.408 11.389 12.546 12.147 12.065 11.942 12.013 12.022 12.494 11.778 12.096 11.306 12.622 12.628 12.383 12.153 12.454 11.8 11.401 12.621 12.621 11.742 11.943 12.501 11.413 12.484 12.297 12.121 12.59 12.078 11.907 12.914 12.825 12.025 11.729 12.722 11.365 12.208 11.875 11.901 11.945 12.263 12.568 12.357 11.76 13.206 11.939 12.34 11.775 12.069 12.381 12.13 13.003 12.335 11.443 11.853 11.59 11.546 12.264 11.519 12.539 12.148 12.181 11.613 11.469 11.819 11.886 12.118 12.672 12.605 12.176 11.913 11.465 11.735 12.371 12.302 12.184 12.314 12.108 11.774 12.276 12.086 11.844 11.831 12.021 11.483 12.033 12.505 11.941 12.004 11.98 12.653 12.113 11.751 11.881 12.314 11.9 11.961 11.675 12.063 12.033 11.819 12.071 11.735 12.265 12.447 11.608 12.199 12.284 12.458 12.251 12.372 11.751 12.592 12.712 13.253 12.114 12.739 13.099 12.689 13.064 13.031 12.003 12.113 12.776 12.288 12.26 11.969 12.675 11.738 12.53 12.437 11.715 11.78 11.825 12.574 12.053 11.671 12.757 12.643 11.551 11.28 11.567 12.074 11.945 11.934 11.81 12.177 12.681 11.691 11.523 11.95 11.77 11.795 12.021 11.888 11.608 11.891 11.766 12.785 12.022 12.09 12.4 13.318 11.756 12.088 12.574 12.24 12.141 11.651 12.176 12.622 11.898 12.365 11.871 11.595 11.424 12.145 12.372 11.636 11.541 11.516 11.43 12.381 12.405 12.506 11.61 11.804 11.977 12.272 12.087 12.413 11.802 11.996 12.071 11.416 11.6 12.205 11.722 11.832 11.633 12.157 11.717 12.271 12.496 12.282 11.721 11.698 11.65 11.917 11.83 11.446 12.117 12.487 12.012 12.194 11.585 12.788 12.458 12.838 12.437 11.939 12.892 12.759 11.967 12.008 11.684 11.673 13.299 11.627 11.776 11.738 12.119 12.163 12.389 12.412 12.359 12.734 12.362 12.132 11.928 12.12 11.69 12.287 12.344 12.272 12.331 10.96 12.145 12.023 11.989 11.885 11.814 11.761 12.296 11.735 12.03 12.007 11.798 12.23 12.382 11.808 11.847 12.098 12.197 11.85 12.183 12.281 12.428 11.797 11.727 12.071 11.796 12.382 11.876 11.759 12.321 11.358 11.479 12.439 12.165 11.847 12.898 12.592 12.441 11.784 11.611 11.628 12.475 12.274 11.92 11.518 12.752 11.831 11.997 11.935 12.009 12.348 11.569 12.642 11.42 11.926 11.556 12.648 12.936 12.353 11.918 12.248 12.193 11.876 12.535 11.94 11.69 11.825 12.014 11.144 12.456 11.855 11.675 11.803 12.417 13.098 11.925 11.483 12.395 11.572 11.831 11.855 11.716 11.728 12.182 12.579 12.774 12.706 12.193 12.382 12.761 12.622 11.644 12.166 12.301 11.689 11.793 12.392 12.322 12.397 11.537 12.117 11.766 12.605 12.356 11.791 11.324 12.303 12.705 12.197 11.762 11.287 11.921 12.39 11.85 11.834 12.082 11.755 12.297 11.822 12.331 14.064 11.957 11.816 12.13 12.492 12.195 12.361 11.977 12.49 13.28 12.249 12.023 12.283 12.094 12.008 11.726 11.269 11.704 11.767 12.433 12.318 12.602 11.48 11.753 13.899 11.575 11.45 11.83 11.524 12.084 12.354 11.895 12.678 12.062 13.096 11.701 12.275 12.358 12.4 11.591 12.042 12.41 12.248 11.598 12.171 12.675 12.622 12.573 12.926 12.729 11.909 12.226 11.635 11.856 12.511 11.759 12.048 11.937 12.135 12.106 12.411 12.378 12.132 12.512 11.56 11.664 11.597 12.317 11.687 11.97 12.814 12.6 11.749 11.509 12.444 12.594 12.232 12.45 12.198 11.587 11.98 11.487 12.447 11.782 11.762 11.996 12.394 11.658 12.034 12.019 11.694 11.638 11.664 12.223 12.649 11.316 12.169 11.773 12.024 11.668 12.165 11.71 11.649 11.881 12.413 12.014 12.175 12.093 11.806 11.939 12.214 11.585 12.322 12.387 11.759 12.126 11.709 11.653 11.663 11.977 11.864 11.543 11.907 11.629 11.843 11.894 11.799 11.769 11.621 12.123 11.965 12.466 11.673 11.427 11.499 209.0821425_MZ Sinapyl alcohol Un 1.0 None None None None C11H14O4 None None None 11.586 11.558 12.099 11.738 12.664 11.2 11.578 11.211 11.484 13.196 11.772 11.531 12.047 11.585 12.921 12.027 11.745 11.758 11.999 12.178 12.218 11.827 11.614 12.195 12.561 12.048 12.268 11.007 12.037 11.784 12.127 12.162 11.778 11.932 12.095 11.631 11.65 11.64 11.43 11.704 11.973 11.026 12.205 11.511 12.78 11.623 12.911 12.253 12.07 12.109 12.42 12.498 11.89 12.587 11.649 13.264 11.654 11.566 12.451 11.717 11.58 12.347 11.493 12.346 11.753 11.584 12.358 11.75 11.738 11.493 11.517 11.952 11.472 11.709 11.753 11.773 11.385 12.106 12.112 12.249 11.345 11.825 12.055 11.753 11.76 11.787 12.098 13.449 11.455 11.87 12.293 12.439 11.825 12.0 12.052 12.024 11.693 11.737 12.044 11.728 11.942 11.627 11.948 11.648 11.608 12.153 12.009 12.004 11.697 11.596 11.858 11.932 11.727 12.917 11.835 11.228 12.34 11.233 12.005 11.853 11.763 11.582 11.74 11.791 11.459 11.829 11.705 12.369 12.411 12.417 11.843 12.718 12.276 11.564 12.14 12.026 11.39 12.16 11.653 12.087 12.609 11.544 12.064 11.814 11.975 11.821 11.614 12.133 11.604 11.874 11.436 13.012 11.719 11.566 11.914 12.209 12.315 11.728 11.563 11.88 11.486 11.981 11.865 11.427 12.333 11.899 12.671 11.907 11.791 12.089 12.045 11.514 11.893 11.199 11.908 11.274 11.613 11.792 11.286 11.288 12.196 11.832 12.222 12.407 11.699 11.811 12.066 11.718 11.546 11.425 11.904 11.607 12.013 13.197 11.619 12.009 12.221 12.08 12.095 11.678 11.852 11.514 11.743 12.151 11.718 11.75 11.29 12.795 11.606 12.092 11.712 11.739 11.7 11.804 11.795 11.753 12.051 11.702 11.048 11.418 11.807 11.803 11.667 12.813 11.524 12.008 11.03 11.483 12.319 11.888 13.336 12.144 11.954 12.323 11.926 11.682 11.8 11.597 12.342 11.616 11.896 11.363 12.219 12.124 12.306 11.749 11.529 11.588 11.408 11.79 11.46 12.171 11.733 11.92 12.244 12.264 12.386 11.934 11.641 12.19 11.984 11.925 11.659 11.551 12.068 11.874 11.73 12.407 11.498 12.228 12.377 11.583 11.032 11.538 11.964 11.567 11.19 11.539 12.531 11.862 11.501 12.189 11.466 11.787 11.676 11.467 11.592 11.989 12.143 12.471 11.918 11.645 12.134 11.274 11.583 11.702 11.879 11.564 11.598 11.53 12.043 11.399 11.716 11.424 12.022 11.813 12.115 11.834 12.145 11.748 12.132 12.277 11.429 11.433 11.353 11.455 11.403 11.753 11.44 12.338 11.223 11.395 12.144 11.92 12.124 11.645 11.761 11.601 11.294 13.952 11.879 11.412 11.623 12.457 12.489 11.999 11.705 11.838 11.586 12.236 12.365 12.167 11.314 11.644 12.001 11.805 11.615 11.99 11.877 12.348 11.807 11.749 11.664 11.564 12.509 13.125 11.784 11.431 12.153 11.564 11.805 11.808 12.549 12.551 12.238 11.528 11.918 11.582 11.657 11.606 11.761 12.21 12.029 11.809 11.443 11.753 12.076 12.281 12.299 12.131 11.792 11.714 11.583 12.656 12.524 11.793 11.826 11.437 11.905 11.996 12.209 12.096 11.915 11.439 11.729 11.45 11.857 11.318 11.876 11.478 11.489 11.816 11.924 11.622 11.412 12.599 12.447 12.155 11.532 12.16 11.581 12.266 11.916 11.792 11.67 11.534 12.031 12.232 11.642 11.594 11.294 11.689 11.559 11.665 11.891 11.511 11.508 11.827 11.893 11.568 11.345 11.626 13.202 11.442 11.453 11.539 11.735 13.028 11.7 11.664 12.217 11.922 11.65 11.539 11.891 11.752 11.788 12.173 12.087 12.089 11.678 12.275 12.215 11.627 12.133 11.748 11.296 12.074 11.371 11.546 11.937 11.691 12.112 12.035 11.548 12.072 11.891 11.406 11.594 11.531 11.978 11.751 11.634 12.07 11.74 12.171 11.81 11.944 12.286 12.034 11.531 11.407 12.52 12.793 11.74 11.255 11.522 13.321 11.915 11.765 11.626 12.767 11.88 11.873 13.989 11.826 11.93 12.103 12.203 11.194 11.412 11.735 12.472 11.552 11.744 11.69 12.804 12.452 11.445 11.354 12.164 11.792 11.574 11.861 11.881 12.141 11.661 11.813 12.005 12.054 11.763 12.029 11.885 11.622 11.902 11.483 11.901 11.603 12.074 12.605 12.088 11.778 11.839 12.092 12.045 11.779 12.081 11.443 11.354 11.205 11.844 11.425 12.759 11.721 11.753 12.291 11.58 11.972 11.715 11.59 12.207 12.173 12.14 12.139 12.233 11.969 12.209 11.643 12.389 12.053 11.907 11.485 12.001 12.035 11.544 11.698 11.341 11.672 11.499 11.791 11.768 11.845 11.5 11.885 11.566 11.934 11.893 11.995 12.654 11.945 11.619 11.724 11.829 12.532 11.985 11.702 11.137 11.462 12.021 12.147 11.816 11.991 11.798 11.692 12.072 11.856 12.194 11.952 11.494 12.2 11.673 11.748 11.755 12.261 11.936 12.3 11.532 11.306 214.0124000_MZ O-Phospho-4-hydroxy-L-threonine Un 1.0 None None None None O-Phospho-4-hydroxy-L-threonine is involved in the vitamin B6 metabolism system. O-Phospho-4-hydroxy-L-threonine is a precursor for pyridoxine. O-Phospho-4-hydroxy-L-threonine can be converted to 4-hydroxy-L-threonine and 2-Amino-3-oxo-4-phosphonooxybutyrate by threonine synthase [EC:4.2.3.1] and 4-hydroxythreonine-4-phosphate dehydrogenase [EC:1.1.1.262], respectively. C4H10NO7P None None None 10.891 11.187 10.924 11.504 11.079 10.965 11.193 11.116 10.961 10.965 11.385 11.001 11.609 11.129 11.308 11.366 11.185 10.963 11.124 10.943 11.293 11.181 10.861 11.213 11.212 11.186 11.194 11.347 11.142 11.15 11.106 11.028 11.25 10.87 11.492 11.127 11.187 11.536 11.239 11.322 11.016 11.17 11.052 11.33 11.034 11.012 11.097 11.327 11.195 11.046 11.272 11.176 10.981 10.999 11.275 11.337 11.123 11.329 11.231 11.009 11.049 11.282 11.402 11.339 11.061 11.161 11.422 11.198 10.914 11.16 11.306 10.932 10.717 10.789 11.198 11.042 11.082 10.707 11.066 11.176 11.749 11.316 11.165 11.153 10.833 11.289 11.488 11.238 11.628 11.499 11.446 11.04 11.534 11.507 11.03 11.075 11.433 10.936 11.059 11.488 11.444 11.203 11.362 11.038 11.19 11.142 11.001 11.396 11.021 11.23 11.135 11.064 11.216 11.196 11.79 10.984 11.001 11.589 11.022 11.269 11.293 11.272 11.316 11.256 11.059 11.235 11.37 10.532 10.97 10.638 11.061 11.067 10.857 11.157 11.155 11.01 11.204 11.084 11.448 11.025 11.443 11.49 11.265 11.263 11.23 10.693 11.365 11.12 11.32 11.095 11.163 11.161 11.182 11.087 10.717 10.956 11.333 11.417 11.228 11.401 11.33 11.298 11.242 11.025 11.23 10.869 10.894 10.793 10.786 11.139 11.308 11.415 11.529 11.029 11.257 10.982 11.04 11.292 11.351 11.083 11.045 11.115 11.242 10.993 11.099 10.865 11.104 11.285 11.375 11.005 11.205 11.172 11.335 11.487 11.317 11.066 11.165 11.051 11.384 11.154 11.375 11.51 11.426 11.372 11.384 11.213 11.154 10.973 11.255 10.998 11.175 11.139 11.357 11.314 11.149 11.386 11.178 11.387 11.3 11.156 11.317 11.476 11.032 11.176 11.476 11.403 11.219 11.104 11.216 10.897 10.868 11.045 11.294 10.833 11.203 10.837 11.131 11.102 11.654 11.119 10.99 10.981 11.165 11.35 11.02 11.112 11.489 11.16 10.943 11.144 10.766 11.13 10.902 11.274 11.215 11.178 10.968 11.221 11.113 10.883 11.205 10.937 11.305 11.043 11.229 11.176 11.257 11.417 11.721 11.297 11.349 10.856 10.874 11.145 10.906 11.036 11.344 11.325 10.985 11.149 11.27 11.209 11.081 10.991 11.303 11.461 11.235 11.211 11.014 11.056 10.955 11.239 11.018 10.948 11.305 11.006 11.48 11.58 11.165 11.141 11.323 10.881 10.925 11.101 11.277 11.092 11.15 11.02 11.097 11.072 11.288 11.303 11.27 11.333 11.272 11.247 11.096 11.193 11.064 11.048 11.06 11.035 10.946 10.943 10.902 10.921 10.884 11.551 11.025 11.152 11.3 11.406 11.184 11.14 11.554 10.89 11.217 10.693 10.629 11.172 11.043 11.003 11.083 10.889 11.329 11.053 11.197 10.881 11.176 12.109 11.069 11.257 11.027 11.689 11.353 11.271 11.191 11.206 11.175 11.213 11.047 11.269 10.699 11.146 11.324 11.154 11.273 10.974 11.291 11.249 10.773 10.972 11.042 11.346 10.999 11.146 10.953 11.375 11.036 11.402 10.998 11.03 11.27 11.325 11.153 10.839 11.355 11.51 11.129 10.865 10.946 11.108 11.18 11.174 11.288 11.156 11.357 11.101 11.294 11.547 11.219 11.276 11.123 11.225 10.881 11.038 11.302 11.316 11.227 11.178 10.665 11.25 10.798 11.183 11.292 11.209 11.3 11.354 11.097 11.129 11.25 10.993 11.049 11.092 11.095 11.262 11.218 11.144 10.972 10.981 11.186 10.762 11.23 11.165 11.3 11.135 10.937 10.838 11.271 11.241 11.192 10.915 11.261 11.276 10.902 11.072 11.444 11.377 11.019 11.199 11.195 11.251 11.346 11.252 11.507 10.981 11.117 11.13 11.376 11.229 11.311 10.924 10.801 11.045 11.015 11.269 11.236 10.986 11.275 10.92 11.307 11.117 11.224 11.189 11.049 11.117 11.153 10.751 10.79 10.867 11.288 11.151 11.584 10.884 11.3 11.317 11.244 11.086 11.33 11.382 10.927 11.145 11.014 11.06 10.972 11.31 11.144 11.291 11.546 11.393 11.077 11.212 11.008 11.043 11.098 10.839 10.984 10.997 11.176 10.954 11.276 11.057 11.524 11.174 11.324 11.067 10.955 10.929 11.181 10.947 11.177 10.837 10.926 11.305 11.353 11.131 11.157 11.203 10.906 11.401 11.218 11.205 10.901 11.62 11.459 11.19 11.306 11.354 11.107 11.315 11.197 11.283 11.275 11.236 11.202 11.641 11.063 11.178 11.2 11.218 11.161 10.931 11.377 11.101 11.205 11.508 11.105 11.394 11.346 11.109 10.891 11.08 10.83 11.213 11.226 11.24 10.478 11.006 10.575 11.189 11.357 10.655 11.081 10.933 11.171 11.028 11.02 11.098 10.971 10.899 10.679 11.445 10.929 11.332 11.079 11.372 11.249 10.746 11.483 11.155 11.001 11.252 11.493 11.161 11.093 11.138 11.062 11.238 11.091 11.298 11.271 11.077 11.142 10.738 11.17 10.833 11.136 11.482 214.0485168_MZ Glycerylphosphorylethanolamine Un 1.0 None None None None Glycerylphosphorylethanolamine is a membrane breakdown product resulting from the cleavage of the lipid group from glycerophosphoethanlomine fatty acids (i.e. phosphatidylethanolamine). It acts as a growth stimulant for hepatocytes. C5H14NO6P None None None 15.756 15.563 15.622 16.36 15.89 15.303 16.615 16.251 16.497 15.988 15.854 16.011 16.39 16.283 15.4 15.546 16.802 15.68 16.069 16.476 16.569 17.671 16.658 18.206 15.969 16.271 16.415 17.207 15.699 15.645 16.145 16.506 16.338 16.146 16.148 16.822 16.248 16.835 17.322 16.934 17.278 17.037 16.647 16.214 16.158 16.499 16.124 16.595 16.664 15.739 15.853 15.479 15.695 16.452 17.157 16.72 17.247 16.24 16.07 16.245 16.422 16.823 16.481 15.898 15.51 16.066 16.207 16.616 16.118 16.56 15.66 15.47 16.184 15.703 15.348 15.745 16.014 16.598 17.129 15.685 18.45 15.477 15.935 16.669 15.874 16.496 16.919 15.571 16.289 16.172 16.807 16.191 15.958 15.819 16.104 16.878 16.518 16.766 16.33 16.531 16.155 17.302 16.301 15.662 16.95 15.845 15.739 16.348 15.731 15.951 15.989 16.111 16.518 16.785 16.12 15.427 16.531 15.258 17.677 16.756 16.96 17.327 17.283 16.315 16.571 14.734 14.778 16.083 16.737 16.086 15.818 16.157 16.379 17.156 17.453 16.726 16.398 13.469 13.706 15.178 15.967 16.067 15.161 16.812 15.997 15.871 15.87 15.586 15.513 15.599 15.429 16.159 16.118 16.1 16.104 16.244 16.504 16.571 16.014 16.4 16.664 16.799 16.863 16.16 15.709 16.991 16.01 15.858 16.196 15.883 17.13 16.615 16.775 16.329 15.989 16.182 16.719 16.108 16.588 16.442 15.844 16.541 15.941 16.095 15.944 15.432 15.647 17.408 16.238 16.394 15.957 16.232 15.337 15.516 15.861 16.007 16.041 16.134 17.014 16.85 16.994 16.525 16.577 16.782 16.283 16.733 16.013 16.875 16.726 15.92 16.595 16.445 15.819 16.276 15.576 16.597 16.494 16.553 16.505 16.65 15.828 15.684 16.252 16.194 16.316 15.838 15.287 15.17 15.961 16.051 16.299 15.997 15.816 15.941 16.142 15.878 16.05 16.481 16.406 16.569 15.957 16.296 15.645 15.905 15.974 16.028 18.121 15.864 15.752 16.326 16.073 16.216 15.944 16.13 16.127 17.54 15.638 15.886 15.674 15.513 16.605 16.111 16.945 17.199 16.856 17.169 17.421 15.774 15.895 16.134 15.895 16.393 16.251 15.972 16.067 15.895 16.162 16.137 17.257 16.339 15.829 16.256 14.759 15.527 15.523 16.223 16.226 15.824 15.599 15.607 15.799 15.779 16.017 15.778 16.301 15.733 17.866 17.662 16.554 16.66 15.168 14.658 14.477 15.545 15.889 15.479 15.708 16.307 15.979 15.862 16.03 15.612 15.734 16.904 16.681 16.489 16.627 17.006 15.927 16.403 16.007 16.825 15.972 15.708 15.535 15.837 16.161 16.625 17.052 17.41 16.626 16.407 15.391 15.277 15.462 15.407 15.519 16.806 15.893 15.938 15.36 15.677 15.962 16.089 16.585 16.701 16.438 16.648 16.323 15.844 17.085 17.968 16.021 18.559 17.925 16.975 17.817 17.351 14.737 15.616 15.869 15.918 15.816 15.808 16.598 16.554 16.203 16.537 16.221 16.785 17.126 15.822 17.125 16.672 15.968 16.183 15.78 16.583 16.357 17.121 16.367 17.005 16.143 16.9 16.266 15.753 16.724 16.284 16.288 16.544 16.695 16.798 16.965 16.567 16.709 16.59 16.392 16.368 16.963 17.393 17.018 16.249 16.434 17.225 16.362 16.494 17.186 16.254 16.542 16.204 14.854 16.216 15.876 15.939 16.02 16.394 16.353 16.54 15.719 16.486 17.244 15.951 16.423 16.18 16.357 16.45 16.674 16.747 16.227 16.39 17.253 17.128 16.448 16.395 17.27 16.679 14.934 15.366 16.075 16.124 15.292 15.331 16.367 15.774 15.496 16.937 17.436 15.453 16.013 16.385 16.177 15.764 16.664 16.955 15.792 15.432 15.246 15.713 15.836 15.424 15.642 16.14 15.825 16.959 16.03 16.323 16.158 15.383 16.479 15.947 15.612 16.721 16.957 16.663 16.38 16.481 15.677 15.82 16.013 15.567 16.956 16.796 17.093 16.228 16.633 16.666 16.088 16.61 16.514 16.897 15.896 15.279 16.677 15.971 15.91 15.918 16.555 16.692 16.31 16.555 15.682 16.149 15.728 16.229 16.191 16.433 16.299 15.541 15.973 16.43 15.115 15.89 16.278 15.578 15.905 15.931 15.968 15.137 15.817 15.664 16.314 16.393 15.925 16.592 16.691 16.793 16.036 15.939 16.293 15.963 16.439 16.464 15.754 16.561 16.08 16.333 16.143 17.477 16.904 17.626 16.21 16.698 16.713 16.097 16.004 16.368 16.121 16.533 16.046 15.959 15.191 15.305 16.563 16.597 17.398 16.929 16.519 16.498 16.297 15.704 15.927 17.106 15.838 16.968 16.911 17.022 15.83 16.514 15.599 16.216 16.198 16.465 15.863 16.138 16.254 15.976 16.779 16.011 16.324 16.132 15.514 16.19 15.713 15.689 15.803 16.753 16.453 15.648 15.511 16.222 15.929 16.319 16.632 17.074 16.946 15.801 16.435 16.608 16.313 16.511 16.229 16.4 16.572 15.589 15.986 15.527 16.266 16.494 216.1338168_MZ Gamma-glutamyl-L-putrescine Un 1.0 None None None None Gamma-glutamyl-L-putrescine is involved in the putrescine II degradation pathway. γ-glutamyl-L-putrescine reacts with H2O and O2 to produce γ-glutamyl-γ-aminobutyraldehyde, H2O2, and NH4+. γ-glutamyl-L-putrescine is formed from an ATP-driven reaction between putrescine, L-glutamate. C9H19N3O3 None None None 11.001 11.381 11.561 12.986 13.062 10.83 10.763 11.35 10.834 12.352 12.343 12.289 12.236 11.078 13.158 13.161 10.919 11.413 11.354 12.339 11.647 11.044 10.758 10.875 12.42 11.53 10.786 12.848 10.438 11.151 10.973 10.614 10.622 10.775 10.729 11.742 11.388 11.376 10.638 11.992 11.127 10.732 10.867 11.073 11.549 10.645 12.601 10.696 12.308 12.468 10.823 12.106 12.398 10.6 11.377 11.973 11.466 10.993 10.921 11.031 13.695 11.122 11.703 12.404 13.108 10.761 10.941 10.903 11.124 11.008 11.117 11.603 11.162 10.802 12.123 10.654 12.505 10.691 11.108 10.557 13.256 11.161 10.881 10.739 11.52 10.963 11.271 11.114 10.643 12.366 10.54 11.322 11.025 10.795 11.912 10.867 11.048 10.637 10.96 11.092 13.356 11.193 11.066 11.192 12.191 10.919 10.75 11.825 10.848 10.847 11.126 11.475 10.641 11.64 13.653 13.578 11.012 11.729 10.656 12.934 11.222 10.877 11.147 11.571 11.219 12.136 12.936 10.633 11.507 10.468 10.844 10.824 10.418 11.889 11.837 11.303 10.958 12.031 12.6 11.888 11.509 13.744 10.927 11.559 10.746 10.64 11.108 11.04 10.852 10.887 10.447 11.559 11.491 12.352 10.837 10.999 12.214 12.227 10.561 10.701 11.195 11.41 11.317 10.987 11.544 10.992 11.825 11.173 11.34 12.18 10.721 11.336 11.621 12.312 13.162 12.346 10.625 10.891 11.745 11.837 10.981 12.902 10.877 10.968 12.185 12.197 11.725 11.404 11.026 11.335 11.173 11.292 11.1 13.132 10.919 10.929 10.889 11.65 12.847 12.22 11.253 10.741 10.886 10.995 10.926 11.028 10.948 11.481 10.956 11.006 11.141 11.274 11.522 10.912 11.109 10.946 10.879 12.522 10.928 11.064 13.04 12.947 11.083 11.253 13.241 12.118 13.046 12.967 11.262 11.118 12.544 11.34 11.413 11.555 11.121 11.041 11.118 10.964 11.273 11.303 10.636 12.512 10.803 11.152 11.332 12.743 10.751 10.932 10.999 10.74 11.262 10.669 11.186 10.981 13.857 10.71 11.52 10.893 11.338 11.118 10.559 11.024 10.964 10.901 11.838 11.121 10.879 11.108 13.443 12.785 10.84 12.151 13.347 10.803 13.618 11.174 12.55 13.525 10.66 10.743 11.273 11.112 12.159 11.53 11.669 12.337 11.041 11.437 10.682 10.791 12.126 10.955 10.721 11.275 11.075 12.731 11.075 11.097 11.113 11.345 10.996 11.189 11.49 11.28 11.06 11.576 11.406 12.058 10.446 10.68 13.735 13.366 12.227 11.982 10.846 12.084 11.828 10.623 10.611 13.48 12.597 12.829 11.175 11.164 10.915 11.073 12.614 11.011 11.362 13.334 11.229 11.335 10.844 11.059 10.916 10.934 13.376 10.928 11.386 10.775 11.3 11.236 11.195 10.958 10.987 10.852 10.99 11.427 11.138 13.492 11.445 11.053 11.781 11.205 11.143 11.088 11.444 10.851 11.683 12.135 10.75 11.586 10.933 12.205 11.478 11.291 11.303 12.177 11.656 11.376 11.063 11.014 11.361 11.936 13.166 10.754 10.846 11.519 11.203 10.474 11.105 10.783 12.145 11.321 11.919 11.103 10.86 10.813 10.999 11.01 12.699 12.267 12.08 11.747 11.349 10.785 11.321 11.637 11.089 10.933 11.26 10.993 11.229 12.27 12.534 11.316 10.875 10.594 11.598 11.148 11.045 12.0 11.4 11.436 11.207 11.199 10.433 12.256 11.436 10.803 11.529 11.245 10.927 11.376 11.633 10.874 10.973 10.953 11.128 13.475 11.291 10.898 10.869 11.305 11.002 10.956 11.28 12.692 11.426 11.224 11.233 10.899 10.783 10.625 11.043 10.971 11.2 10.851 11.12 10.731 10.647 11.199 11.277 10.973 11.049 11.232 13.634 11.651 11.843 12.494 13.62 10.95 11.715 10.876 11.518 10.92 11.12 11.853 10.927 11.428 11.456 11.543 10.97 12.105 11.039 12.403 10.579 12.971 11.862 10.826 11.598 10.594 10.876 11.564 11.082 10.83 11.327 12.526 11.424 10.828 10.931 11.158 12.442 10.692 11.274 11.326 10.569 11.043 10.943 10.803 10.677 11.628 10.868 10.975 11.059 11.139 10.958 10.953 11.124 11.534 11.897 11.121 11.477 11.313 10.769 10.979 11.463 11.607 10.98 11.256 11.16 11.283 11.615 11.159 11.133 11.376 11.582 10.863 11.227 11.502 11.76 11.927 11.393 12.605 13.759 12.369 13.797 11.797 11.819 11.081 13.447 10.636 12.266 11.058 10.794 11.619 11.051 11.092 10.948 11.256 12.348 11.776 11.445 11.494 10.654 11.703 11.069 11.99 11.328 10.984 12.494 10.528 10.598 10.748 11.498 11.089 10.5 10.96 10.306 10.736 10.864 11.129 10.815 10.588 11.139 11.12 12.983 11.172 11.24 10.868 11.014 10.854 13.044 11.192 10.377 12.834 12.835 11.348 10.883 11.057 11.135 10.838 11.181 11.034 12.197 10.907 11.898 11.001 11.032 10.949 10.803 11.269 11.347 10.79 10.907 12.193 11.161 11.149 218.1035646_MZ Pantothenic acid Un 1.0 None None None None Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly. C9H17NO5 None None None 15.075 15.029 15.013 15.158 14.703 15.562 15.68 14.674 15.388 15.332 14.922 14.896 14.756 15.168 14.568 15.249 15.444 15.106 15.452 15.37 15.163 15.365 15.82 15.463 14.933 14.888 15.098 15.026 14.387 14.815 15.172 15.522 14.568 14.691 14.756 15.413 15.208 15.974 15.47 15.029 14.981 14.885 15.003 15.42 14.489 15.067 15.15 15.384 15.602 15.217 15.404 14.468 14.699 15.41 15.314 15.525 15.557 15.028 15.186 14.996 14.622 14.818 15.047 15.257 15.223 15.058 14.794 15.219 14.943 15.029 14.885 14.975 15.149 15.606 15.436 15.085 15.494 15.939 15.039 14.937 15.244 14.554 14.906 15.982 15.612 14.906 14.764 14.962 15.197 15.72 16.089 15.724 15.658 15.753 15.44 15.708 15.092 15.493 15.87 15.583 15.002 15.324 15.382 16.559 15.545 14.86 15.003 15.283 15.079 15.303 15.518 15.211 15.098 15.387 15.239 14.539 15.094 15.708 15.674 15.264 15.488 15.41 15.432 15.336 14.958 16.715 16.303 14.522 15.134 15.42 15.178 14.879 14.605 15.295 15.474 14.737 15.05 15.757 16.264 14.54 14.585 14.826 14.672 15.024 15.034 14.964 14.781 15.153 15.105 14.533 14.456 14.707 14.703 14.777 14.935 14.607 14.601 14.676 14.907 14.669 14.839 15.065 15.017 14.831 16.187 16.242 14.945 14.841 14.704 14.803 15.101 15.404 15.306 15.156 15.453 15.457 14.948 15.162 15.051 15.127 15.227 15.073 14.785 15.117 15.402 15.466 14.755 15.212 14.742 15.055 14.869 14.47 14.821 14.829 14.906 15.346 15.419 15.522 15.382 14.878 15.061 15.109 14.767 15.143 15.214 15.189 14.982 14.767 16.013 15.044 14.974 15.219 14.994 15.631 14.589 15.742 15.672 14.945 15.021 15.499 16.241 16.096 15.407 14.38 15.115 15.053 16.188 16.144 15.058 15.221 15.107 14.694 14.515 15.069 15.227 15.521 14.838 14.718 14.719 15.002 15.192 15.532 15.314 15.347 15.405 15.283 15.309 15.276 14.88 15.431 14.845 15.213 16.992 14.749 15.144 16.106 14.579 14.672 14.718 14.959 15.425 14.982 15.208 14.997 14.93 15.426 15.1 15.31 15.406 15.691 15.195 15.146 15.636 15.239 15.107 14.381 15.124 14.871 15.878 15.688 15.787 15.007 14.532 15.604 15.558 15.048 15.017 14.699 14.693 14.878 15.285 15.468 15.355 14.711 15.338 15.094 15.252 15.282 14.647 16.053 15.068 14.87 15.101 14.974 15.218 15.02 15.146 15.004 15.159 14.968 14.564 14.706 14.952 15.237 15.053 15.278 15.25 15.53 15.096 15.09 15.349 15.061 14.825 15.068 14.851 14.786 14.899 14.783 15.346 15.006 15.143 14.963 14.894 14.861 15.355 15.339 14.857 16.157 15.128 15.279 15.612 14.888 14.992 15.26 15.471 15.387 15.513 15.247 15.124 15.168 15.376 15.571 14.779 15.487 15.383 15.488 15.247 15.69 15.707 15.006 15.179 15.322 14.475 14.79 15.372 15.467 15.068 16.348 15.935 15.154 15.136 14.784 15.282 15.061 15.157 14.919 14.842 15.523 15.07 15.355 14.975 15.09 14.637 14.912 14.791 15.064 15.503 14.928 14.714 14.764 15.534 14.588 14.892 15.352 15.2 15.017 15.713 14.931 14.952 15.282 15.203 15.337 14.78 15.184 14.627 15.34 14.93 15.126 15.249 15.188 14.745 14.954 14.667 15.296 15.263 15.119 15.338 14.969 14.629 14.833 15.442 15.528 15.859 15.265 15.702 15.103 15.539 15.599 15.34 15.263 15.459 15.536 15.604 15.141 15.496 15.431 16.69 14.934 15.12 15.553 14.508 14.878 15.133 15.172 15.497 14.884 14.591 14.606 14.842 16.015 15.645 14.834 15.019 15.318 15.256 15.371 14.991 15.251 15.194 14.898 15.282 14.993 14.72 15.292 15.172 15.348 14.953 15.214 15.535 14.592 14.628 15.304 14.6 15.138 14.887 14.99 14.669 15.682 14.98 15.406 15.226 15.042 14.622 14.879 15.32 15.487 15.14 15.044 15.463 15.161 15.438 14.752 14.768 15.125 15.162 14.886 14.853 15.294 14.483 14.911 14.965 14.915 14.911 14.84 15.775 15.306 14.709 15.213 14.744 15.118 15.279 15.045 15.174 14.587 14.606 15.254 14.599 14.641 14.507 14.692 14.671 15.12 14.59 15.365 14.971 15.121 14.97 14.891 15.037 14.652 14.739 14.766 14.774 14.564 14.546 15.389 15.141 15.194 15.406 15.237 14.996 14.813 14.902 15.235 15.358 15.619 15.528 15.325 14.921 15.023 15.02 14.714 14.918 15.095 15.862 15.288 14.901 14.609 15.186 15.066 15.461 15.741 15.133 15.799 15.939 15.355 15.003 15.149 14.489 14.263 14.966 14.756 14.873 15.016 14.955 14.951 15.007 14.928 15.354 15.737 14.68 14.803 14.349 14.455 15.052 14.72 14.593 14.451 14.673 15.117 15.211 14.937 15.052 15.061 15.288 14.74 14.979 15.301 15.971 14.887 15.384 14.985 14.69 14.862 14.996 15.168 15.158 15.587 219.0794658_MZ Oxitriptan Un 1.0 None None None None C11H12N2O3 None None None 11.664 11.616 11.337 11.885 11.689 11.674 11.347 11.434 11.498 12.188 11.852 11.498 11.937 11.489 11.536 11.558 11.415 11.456 11.249 11.545 11.786 11.576 11.705 11.397 11.629 11.63 11.773 11.352 11.55 11.353 11.414 11.524 11.462 11.311 11.588 11.591 11.607 11.769 11.45 11.55 11.599 11.348 11.445 11.739 11.487 11.307 12.101 11.424 11.732 11.577 11.511 12.076 11.627 11.598 11.819 11.63 11.352 11.351 11.664 11.716 11.634 11.475 11.798 11.506 11.729 11.763 11.28 11.744 11.41 11.495 12.12 11.686 11.281 11.272 11.648 11.304 12.21 11.529 11.883 11.42 11.407 11.993 11.47 11.219 11.515 11.543 11.861 11.512 11.331 11.362 11.599 11.578 11.779 11.645 11.495 11.348 11.66 11.266 11.434 11.417 11.751 11.302 11.614 11.563 11.586 11.834 12.102 11.702 11.332 11.256 11.475 12.171 11.231 11.334 11.507 11.641 11.485 11.732 11.55 11.794 11.579 11.7 11.554 11.48 11.414 12.274 12.179 11.339 11.426 11.295 11.463 11.553 11.1 11.432 11.368 11.772 11.546 11.839 12.003 11.68 12.134 11.905 12.139 11.735 11.55 11.778 11.587 11.562 11.159 11.393 11.58 11.815 11.861 11.694 11.69 11.421 11.702 11.812 11.432 11.558 11.746 11.7 11.529 11.658 11.847 11.621 11.648 11.567 11.491 11.808 11.566 11.715 11.743 11.203 11.893 11.515 11.263 11.78 12.092 11.462 12.079 11.651 11.471 11.412 11.648 11.683 11.395 11.782 11.456 11.836 11.421 11.499 11.7 11.62 11.573 11.647 11.712 11.807 12.232 11.506 11.488 11.374 11.553 11.596 11.586 11.573 11.338 11.388 11.484 11.358 11.263 11.536 12.006 11.748 11.809 11.437 11.387 11.537 11.513 11.598 12.403 12.184 11.345 11.394 11.905 11.496 11.833 11.778 11.692 11.197 11.616 11.684 11.427 11.464 11.573 11.716 11.727 11.872 11.721 11.862 11.445 11.478 11.424 11.518 11.281 11.453 11.6 11.673 11.547 11.336 11.636 11.689 11.846 11.54 11.806 11.659 11.37 11.57 11.479 11.699 11.625 11.332 11.498 11.433 11.685 11.506 11.45 11.544 11.715 11.603 11.702 11.247 11.174 11.353 11.6 11.346 11.507 11.864 11.541 11.756 11.839 11.771 12.087 11.482 11.556 12.1 11.58 11.657 11.564 11.336 11.367 11.572 11.561 11.29 11.2 11.396 11.57 11.663 11.649 11.864 11.21 11.53 11.535 11.413 11.59 11.86 11.423 11.508 11.637 11.171 11.794 11.576 11.766 11.496 11.77 11.58 11.434 11.879 11.186 11.74 11.413 11.449 11.626 11.88 11.82 11.616 12.111 11.584 11.816 11.75 11.827 11.577 11.564 11.667 11.85 11.497 11.735 11.453 11.48 11.474 11.646 11.629 11.573 11.462 11.547 11.321 11.565 11.58 11.793 11.386 11.839 11.656 11.905 11.576 11.982 11.55 11.638 11.531 12.238 11.693 11.327 11.824 11.307 12.4 11.571 11.563 11.376 11.779 11.768 11.627 11.287 12.071 11.629 11.925 11.537 11.579 12.171 11.987 11.847 11.317 11.594 11.62 12.076 11.656 12.132 11.754 11.346 11.484 11.578 11.784 11.495 11.661 11.613 12.197 11.703 11.428 11.595 11.896 11.562 11.434 11.664 11.727 11.583 13.43 11.627 11.609 11.394 11.511 11.803 11.473 12.487 11.667 11.488 11.372 11.842 11.59 11.356 11.623 11.966 11.489 11.622 11.876 11.712 11.577 11.288 11.521 11.752 11.608 11.312 11.615 11.77 11.371 11.6 11.379 11.697 11.56 11.74 11.588 11.744 11.783 12.16 11.36 11.371 11.567 11.221 11.709 11.572 12.077 11.293 11.573 11.16 11.423 11.677 11.82 11.804 11.637 11.385 11.354 11.72 11.52 11.77 11.332 11.529 11.496 11.465 11.641 11.675 11.692 11.325 11.651 11.801 11.758 11.379 11.922 11.736 11.834 11.26 11.495 11.315 11.117 11.34 11.444 11.356 11.691 11.469 11.777 11.312 11.271 11.755 11.615 11.507 11.469 11.366 11.207 11.477 11.919 11.336 12.449 11.413 11.484 11.672 11.643 11.537 11.414 11.766 11.457 11.494 11.495 11.301 11.539 11.606 11.505 11.542 11.426 11.558 11.594 11.707 11.643 11.448 11.597 11.618 11.381 11.391 11.605 11.523 11.563 11.742 11.661 11.483 11.889 11.419 11.512 11.544 11.588 11.703 11.722 11.846 11.588 11.543 11.509 11.698 11.318 11.873 11.53 11.388 11.349 11.213 11.551 11.683 11.331 11.552 11.173 11.777 11.661 12.017 11.542 11.956 12.544 11.442 11.549 11.309 11.473 11.523 11.729 11.464 11.575 11.922 11.781 11.29 11.368 12.075 11.162 11.477 11.036 11.591 11.633 11.606 11.702 11.368 11.115 11.368 11.663 11.545 11.749 11.684 11.731 11.427 11.514 11.788 11.572 11.594 11.689 11.599 11.447 11.518 11.984 11.772 11.704 11.554 11.621 11.516 11.4 11.435 11.377 11.596 11.603 11.743 11.69 220.0825181_MZ N-Acetylgalactosamine Un 1.0 None None None None Acetylgalactosamine is an important constituent of brain heteropolysaccharides (glycoproteins). The concentration of the N-acetylgalactosamine-containing glycoproteins in the 3-year-old cerebral gray matter from human brain is 7-15 times greater than in 8-year old tissue and 15-30 times greater than in 72-year-old tissue. (PMID 1207868). Acetylgalactosamine patterns of the composition of the soluble glycoproteins from endoscopic mucosal biopsies tends to decrease in the tumor area in cancer of the stomach (compared with the antrum and corpus of control stomachs). (PMID: 7151277). Chondroitin 6-sulfotransferase (C6ST) is the key enzyme in the biosynthesis of chondroitin 6-sulfate, a glycosaminoglycan implicated in chondrogenesis, neoplasia, atherosclerosis, and other processes. C6ST catalyzes the transfer of sulfate from 3'-phosphoadenosine 5'-phosphosulfate to carbon 6 of the N- Acetylgalactosamine residues of chondroitin. (PMID: 9639683). C8H15NO6, N-Acetylmannosamine None None None 13.292 12.354 11.95 13.205 13.07 13.002 12.624 12.347 13.003 13.158 12.919 12.757 13.032 13.161 13.637 14.185 13.834 13.556 13.415 13.929 13.47 14.265 13.816 14.609 13.796 14.154 13.304 12.837 12.761 13.001 13.186 13.109 13.853 13.615 13.663 13.396 13.121 12.031 13.571 12.93 13.444 13.067 13.171 13.571 13.734 13.855 13.464 13.894 13.992 13.841 12.708 13.054 12.837 13.304 13.667 13.535 13.232 13.501 13.289 13.031 13.536 13.322 12.748 12.942 12.679 13.675 13.33 13.595 13.077 13.199 13.027 13.121 13.422 12.636 12.884 13.06 13.348 12.822 13.296 13.472 12.685 12.937 13.211 13.493 13.156 12.855 12.866 13.247 12.766 12.882 13.098 12.93 12.853 13.025 12.364 12.561 12.785 12.656 13.267 13.151 12.858 13.326 12.952 13.146 13.202 12.622 12.721 13.132 13.105 13.584 13.896 12.978 13.665 13.446 14.128 13.609 13.304 12.276 13.989 13.112 13.968 13.869 13.206 13.344 13.401 12.992 12.927 12.391 12.393 14.151 13.604 13.409 13.454 13.45 13.381 13.043 12.474 12.896 13.119 13.655 13.202 13.617 12.675 13.534 13.467 13.39 13.525 13.369 13.66 13.985 13.305 13.075 13.422 13.794 13.052 13.658 13.486 13.463 13.755 13.547 13.425 13.791 13.38 12.85 13.919 13.58 14.304 13.927 13.852 14.031 13.566 14.503 14.462 14.543 13.232 13.283 13.445 13.914 13.514 14.037 13.518 13.716 13.159 13.433 13.281 13.103 13.331 13.388 13.286 13.104 13.204 13.737 12.986 12.689 13.152 13.659 13.398 13.533 13.047 13.365 13.184 13.192 13.302 13.567 13.052 13.239 13.724 13.392 14.037 12.848 14.048 14.027 13.705 14.059 13.125 14.249 14.492 13.335 13.692 13.032 13.42 13.553 12.485 13.188 13.819 13.883 12.885 12.856 13.834 13.761 13.605 13.472 13.471 12.91 13.395 12.183 13.86 13.999 13.495 13.48 13.386 14.007 13.796 13.355 13.419 13.437 12.593 12.937 13.245 13.664 13.318 13.828 13.804 13.232 13.022 12.738 12.66 12.646 13.011 13.024 13.269 13.163 11.717 12.881 12.903 13.922 13.171 13.329 13.103 13.877 13.824 13.935 14.078 13.53 13.465 13.268 13.118 13.48 13.769 14.456 14.114 12.731 13.13 13.603 13.748 12.615 12.465 13.29 13.361 12.994 13.023 13.681 13.606 12.491 12.86 13.309 12.946 13.402 13.071 13.952 13.584 13.006 13.479 12.973 13.353 12.99 12.87 13.421 13.163 13.671 12.897 13.027 13.625 13.894 13.226 13.187 13.299 13.316 13.123 12.924 13.257 13.4 13.397 13.489 13.559 13.419 13.057 13.133 13.14 12.474 12.615 12.875 13.944 14.031 14.231 13.933 14.193 15.219 12.553 12.456 12.352 13.736 13.581 13.356 13.487 12.867 12.868 13.751 13.659 12.946 13.131 13.216 13.248 12.906 13.408 12.7 13.891 13.545 12.579 13.105 13.35 13.436 12.922 13.225 13.423 13.454 13.388 12.485 13.917 13.846 12.831 12.995 13.211 13.37 13.065 12.918 12.907 13.217 13.225 13.019 13.201 13.162 13.275 13.145 13.309 12.613 13.282 12.89 13.467 13.237 13.87 12.676 12.915 13.021 12.812 13.579 13.268 12.989 13.697 13.908 13.417 13.389 12.763 13.526 12.797 13.348 13.41 14.168 14.348 13.187 12.707 13.178 12.777 13.592 13.628 13.957 14.229 13.752 12.761 13.745 13.928 13.271 13.823 13.216 13.024 13.479 13.386 13.78 13.295 12.726 13.495 13.753 13.437 13.606 14.101 13.245 12.626 12.82 13.47 13.393 13.211 13.537 12.646 12.988 13.076 13.19 12.935 13.367 13.208 13.793 13.818 13.473 13.523 13.794 13.573 13.283 13.505 13.637 13.763 13.842 13.704 14.183 13.359 13.978 12.779 12.878 13.632 13.418 13.179 12.875 12.972 13.162 13.303 13.623 13.351 13.637 12.833 13.69 13.637 13.641 12.816 13.67 13.323 13.304 13.501 13.907 13.706 12.967 13.289 13.56 12.642 12.549 12.575 13.412 12.786 11.884 13.692 13.492 13.389 14.086 13.036 12.957 12.862 13.313 12.535 13.572 13.237 12.43 12.649 13.179 13.435 13.292 13.557 13.88 13.84 13.529 13.569 13.215 13.317 13.174 14.094 14.091 13.85 14.143 13.739 13.6 13.909 13.673 13.165 13.695 13.781 12.258 12.264 13.056 12.987 13.135 13.281 12.769 12.866 12.978 12.674 13.048 13.387 13.507 12.872 12.655 12.773 12.873 13.304 12.739 12.876 12.889 13.326 13.455 13.1 13.189 13.024 12.587 13.31 12.937 12.85 14.024 13.117 13.795 13.701 13.551 13.264 12.785 12.337 12.704 12.94 12.19 12.387 12.519 12.486 12.108 12.045 12.922 12.925 12.9 12.188 12.638 12.408 12.763 12.725 13.27 13.486 12.153 11.997 12.933 13.48 12.74 13.115 12.36 12.154 12.884 12.736 12.908 12.975 12.198 12.952 12.532 12.649 12.472 12.904 12.581 11.995 14.253 221.0600000_MZ L-Cystathionine Un 1.0 None None None None C7H14N2O4S None None None 12.303 12.765 13.165 12.88 12.739 13.039 12.846 12.589 12.274 12.728 12.899 12.73 13.121 12.682 12.825 13.373 12.567 12.798 12.529 12.666 12.656 12.854 12.268 12.145 13.229 12.887 12.915 12.763 12.624 12.539 12.927 12.696 12.562 12.575 12.376 13.099 12.753 13.286 12.4 12.69 12.425 12.454 12.701 12.876 12.738 12.859 12.649 12.698 12.566 12.577 12.904 12.909 12.695 12.542 12.535 12.69 12.367 13.027 13.034 12.99 13.641 12.531 12.575 12.846 13.145 12.497 12.396 12.599 12.487 12.833 13.204 12.891 12.96 13.093 14.091 13.001 12.661 12.776 12.275 12.716 12.954 12.641 12.461 12.674 12.407 12.493 12.672 12.705 12.355 12.44 12.539 12.408 12.484 12.732 12.725 12.761 12.725 12.552 12.563 12.709 12.818 12.65 12.689 13.261 12.957 13.014 12.948 12.611 12.684 12.635 12.797 12.601 12.821 12.5 12.906 12.854 13.116 13.598 12.297 13.042 12.615 12.454 13.112 13.55 13.809 14.705 14.068 13.087 13.116 12.145 12.469 12.614 12.944 12.594 12.816 12.534 12.424 14.619 14.787 12.679 12.823 13.025 12.5 13.024 12.747 12.305 12.491 12.523 12.578 12.613 12.478 12.744 12.615 12.88 12.58 12.684 12.87 12.825 12.723 12.778 12.983 12.92 13.2 12.651 12.741 12.344 12.495 12.272 12.629 12.812 12.622 12.866 12.743 12.736 13.346 12.972 12.665 12.663 12.699 12.654 12.582 12.938 12.622 13.441 13.095 12.618 12.7 12.472 12.501 12.464 13.463 13.002 12.61 13.151 12.43 12.465 12.464 12.79 12.387 12.355 12.471 12.403 12.64 12.64 12.476 12.451 12.777 12.79 12.514 12.544 12.524 12.815 12.601 12.656 12.659 12.744 12.304 12.399 12.873 12.745 13.773 13.568 12.576 12.574 12.44 12.752 14.425 14.02 12.483 12.425 12.94 12.743 12.647 12.557 12.448 12.409 12.692 12.478 12.721 12.699 13.328 12.908 12.403 12.313 12.583 12.875 12.492 12.344 12.245 12.542 12.847 12.542 12.537 13.073 13.113 12.45 12.664 13.033 12.808 12.735 12.533 12.459 12.52 13.741 13.105 12.591 12.438 13.023 13.115 12.915 12.752 13.084 13.005 12.994 13.911 12.985 13.365 13.44 13.331 12.773 12.656 12.937 12.532 12.565 12.411 13.003 12.666 13.146 12.642 12.778 13.003 12.682 12.613 12.585 12.575 12.798 12.963 12.64 12.586 12.593 12.5 12.914 12.704 13.039 12.826 12.555 12.63 12.675 12.568 13.039 13.181 13.119 12.403 12.714 12.579 13.084 12.985 12.472 12.305 13.011 12.775 12.668 12.216 12.404 12.439 12.433 12.339 12.453 12.393 12.628 12.874 12.72 13.11 12.796 13.163 12.901 13.161 13.926 12.498 12.822 12.575 12.604 12.634 12.726 12.862 12.307 12.483 12.67 12.633 13.163 12.942 12.732 12.925 12.93 12.419 12.937 12.934 12.594 12.922 12.763 12.798 12.605 12.855 12.591 12.897 12.637 12.744 12.54 12.799 12.654 13.158 12.687 12.589 12.585 12.936 13.144 13.09 12.934 12.757 12.664 12.528 13.061 12.73 12.761 12.834 12.515 12.679 12.626 12.64 12.313 12.304 12.529 12.6 12.699 12.886 12.394 12.773 12.495 12.826 12.599 12.617 12.855 12.797 12.46 12.511 12.478 12.653 12.501 12.595 13.061 14.76 12.68 12.746 12.583 12.544 12.666 12.927 12.653 12.692 13.32 12.36 12.583 12.511 12.4 13.036 12.434 12.425 12.107 12.826 12.545 12.694 12.463 12.314 12.561 12.528 12.915 12.448 12.319 12.461 12.579 12.596 12.602 12.9 12.93 12.954 12.888 12.859 12.815 12.498 12.955 12.554 12.764 12.715 12.705 12.534 13.065 13.006 13.056 12.963 12.93 13.17 12.747 12.59 12.587 12.805 13.194 13.208 12.581 12.747 13.633 12.482 12.707 12.819 13.408 12.297 12.766 12.828 12.495 12.35 12.669 12.634 12.471 12.689 12.768 12.497 12.631 13.15 13.062 12.837 12.733 12.637 12.569 12.502 12.762 12.513 13.266 12.572 12.747 12.548 12.561 12.546 12.302 12.839 12.564 12.514 12.742 12.576 12.756 13.275 12.72 13.026 13.01 12.638 12.65 12.706 12.896 12.712 12.683 12.667 12.507 12.662 13.038 12.709 13.085 13.094 13.02 12.816 12.771 13.048 13.167 13.361 13.062 12.592 12.55 12.911 12.709 13.545 12.495 12.546 12.433 13.142 13.064 12.737 12.569 12.828 13.039 13.076 13.05 12.769 13.173 12.958 13.188 12.502 13.092 12.589 13.051 13.108 12.557 12.872 12.819 12.487 12.585 13.143 12.429 12.303 12.627 13.345 12.483 12.142 13.25 12.754 12.618 12.625 13.309 12.693 12.42 12.703 12.67 12.68 12.429 12.626 12.877 13.152 12.618 12.261 12.768 13.018 12.944 12.963 12.64 13.011 12.899 12.647 12.432 12.54 12.749 12.631 12.931 12.627 12.804 13.016 12.451 12.559 12.526 12.6 12.293 12.578 13.045 225.0867000_MZ Porphobilinogen Un 1.0 None None None None C10H14N2O4 None None None 11.28 11.547 11.374 11.441 11.577 11.549 11.389 11.381 11.366 11.5 11.409 11.219 11.839 11.903 11.483 11.764 11.527 11.603 11.47 11.601 11.72 11.502 11.311 11.612 11.69 11.636 11.309 11.812 11.239 11.402 11.562 11.464 11.279 11.34 11.52 11.268 11.511 12.582 11.342 11.393 11.263 11.292 11.765 11.651 11.784 11.447 11.653 11.356 11.538 11.503 11.734 11.55 12.169 11.54 11.207 11.78 11.1 11.457 11.453 11.598 11.518 11.386 11.773 11.313 11.406 11.334 11.248 11.494 11.443 11.398 11.26 11.393 11.289 11.62 12.416 11.374 11.482 11.292 11.313 11.421 11.679 11.331 11.234 11.655 11.249 11.418 11.331 11.094 11.105 11.389 11.494 11.43 11.201 11.683 11.652 11.473 11.577 11.384 11.349 11.531 11.672 11.547 11.205 11.544 11.466 11.443 11.909 11.559 11.557 11.478 11.597 12.639 11.489 11.251 11.694 11.261 11.675 11.572 11.248 11.707 11.493 11.417 11.428 12.665 12.287 12.755 12.85 11.435 11.433 11.333 11.289 11.666 11.127 11.337 11.246 11.208 11.276 11.977 12.274 11.437 11.641 11.697 11.261 11.833 11.351 11.185 11.28 11.371 11.523 11.729 11.65 11.625 11.465 11.726 11.304 11.288 11.557 11.672 11.216 11.522 11.496 11.552 11.895 11.33 11.527 11.289 11.178 11.421 11.269 11.407 11.265 11.651 11.477 11.401 11.683 11.683 11.543 11.439 11.481 11.44 11.488 11.376 11.333 11.326 11.291 12.592 11.616 11.413 11.448 11.368 11.98 11.637 11.733 11.626 11.442 11.379 11.352 11.489 11.814 11.561 11.416 11.395 11.822 11.734 11.453 11.219 11.646 11.438 11.521 11.476 11.426 11.637 11.501 11.589 11.498 11.532 11.343 11.493 11.576 11.607 12.903 12.952 11.558 11.34 11.45 11.518 12.461 12.417 11.491 11.324 11.745 11.415 11.446 11.508 11.311 11.252 11.449 11.12 11.628 11.398 11.23 11.526 11.354 11.279 11.63 11.459 11.534 11.408 10.928 11.358 11.594 11.546 11.343 12.035 11.416 11.613 11.393 11.268 11.352 11.211 11.666 11.228 11.448 11.7 11.471 11.48 11.262 11.697 11.743 11.656 11.445 11.227 11.351 11.67 11.394 11.255 11.803 11.815 12.025 11.529 11.31 11.718 11.528 11.56 11.516 11.718 11.452 11.694 11.282 11.543 11.625 11.609 11.3 11.521 11.45 11.412 11.283 11.591 11.722 11.428 11.44 11.609 11.268 11.402 11.595 11.25 11.409 11.279 11.311 11.407 11.484 11.665 11.301 11.704 11.642 11.494 11.509 11.301 11.181 11.34 11.666 11.382 11.442 11.48 11.347 11.338 11.574 11.454 11.426 11.833 11.77 11.752 11.244 11.509 11.547 11.439 11.491 11.327 11.169 11.542 11.493 11.488 11.369 11.518 11.72 11.38 11.601 11.55 11.5 11.585 11.927 11.302 11.625 11.476 11.174 11.323 11.639 11.413 11.603 11.744 11.727 11.596 11.473 11.608 11.485 11.47 11.548 11.384 11.427 11.292 11.429 11.737 11.384 11.501 11.357 11.396 11.203 11.498 11.817 11.56 11.552 11.201 11.574 11.683 11.619 11.34 11.719 11.706 11.342 11.257 11.364 11.162 11.663 11.456 11.593 11.468 11.55 11.327 12.009 11.648 11.599 11.749 11.372 11.43 11.395 11.751 11.315 11.357 11.294 11.655 11.49 11.494 11.344 11.55 11.444 11.678 11.651 11.447 11.835 11.453 11.372 11.324 11.643 11.493 11.662 11.286 11.58 11.405 11.316 11.598 11.181 11.251 11.414 11.673 11.417 11.598 11.534 11.331 11.33 11.36 11.492 11.215 11.573 11.46 11.66 11.641 11.695 11.484 11.353 11.561 11.359 11.327 11.369 11.468 11.401 11.691 11.569 11.347 11.417 11.398 11.656 11.201 11.31 11.327 12.115 11.745 11.747 13.849 11.8 12.251 11.605 11.45 11.508 11.401 11.467 11.503 11.862 11.536 11.884 11.561 11.633 11.358 11.607 11.501 11.504 11.486 11.579 11.667 11.522 11.324 11.504 11.431 11.198 11.301 12.767 11.621 11.301 11.434 11.564 11.454 11.512 11.28 11.675 11.429 11.847 11.547 11.544 11.656 11.629 11.413 11.693 11.756 11.74 11.354 11.288 11.639 11.438 11.581 11.314 11.576 11.531 11.403 11.577 11.471 11.577 11.617 11.623 11.504 11.332 11.875 11.693 11.736 11.378 11.649 11.625 11.515 11.477 11.431 11.56 11.45 11.431 11.438 11.395 11.566 11.633 11.884 11.497 11.632 11.571 12.147 11.443 11.302 11.336 11.652 11.491 11.626 11.69 11.293 11.689 11.452 11.315 11.407 11.277 11.361 11.3 11.488 11.251 11.437 11.272 11.383 11.381 11.076 11.635 11.327 11.163 11.368 11.395 11.614 11.402 11.282 11.788 11.684 11.476 11.533 11.182 11.603 11.622 11.123 11.49 11.568 11.637 11.666 11.667 11.617 11.544 11.4 11.376 11.434 11.748 11.716 11.717 11.343 11.455 11.171 11.428 11.471 11.901 11.847 225.0994027_MZ Carnosine Un 1.0 None None None None Carnosine (beta-alanyl-L-histidine) is found exclusively in animal tissues. It is a dipeptide of the amino acids beta-alanine and histidine. Carnosine has the potential to suppress many of the biochemical changes (e.g., protein oxidation, glycation, AGE formation, and cross-linking) that accompany aging and associated pathologies (PMID 16804013). It is highly concentrated in muscle and brain tissues. Some autistics patients take it as a dietary supplement, and attribute an improvement in their condition to it. Supplemental carnosine may increase corticosterone levels. This may explain the "hyperactivity" seen in autistic subjects at higher doses. Carnosine also exhibits some antioxidant effects. The antioxidant mechanism of carnosine is attributed to its chelating effect against metal ions, superoxide dismutase (SOD)-like activity, ROS and free radicals scavenging ability (PMID 16406688). C9H14N4O3, (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin None None None 11.495 11.193 10.95 11.601 11.903 11.541 11.044 11.446 11.787 11.28 11.919 11.914 11.998 11.781 11.339 11.565 11.31 11.484 11.509 11.78 12.104 11.713 11.784 11.506 11.788 11.649 11.157 11.6 11.322 11.067 11.78 11.294 11.459 11.621 11.265 11.889 11.519 11.221 11.469 10.968 11.966 11.384 11.774 12.301 11.921 11.778 11.365 11.621 11.45 11.639 11.331 11.723 12.337 11.502 11.364 11.503 11.472 11.504 11.783 11.366 12.307 11.484 11.16 11.213 11.524 11.449 11.325 11.144 11.282 11.739 11.306 11.64 11.409 11.099 11.429 11.253 12.427 11.519 11.772 11.604 11.448 11.397 11.248 11.605 11.208 11.414 11.313 11.182 11.198 11.411 11.418 11.842 11.002 11.031 11.468 11.516 11.327 12.003 11.59 11.506 11.855 11.17 11.617 11.299 12.012 11.549 11.82 12.008 11.896 11.749 11.349 11.327 11.65 11.505 12.002 11.851 11.668 11.682 11.453 11.47 11.778 11.547 11.686 11.788 11.714 11.914 12.07 11.262 11.418 11.258 11.452 11.632 11.413 11.446 11.477 11.239 10.969 11.573 12.001 11.377 11.791 11.917 11.028 11.44 11.148 11.286 11.02 11.452 11.71 11.447 11.103 11.146 11.489 11.936 11.438 11.701 11.767 11.415 11.266 11.359 11.863 11.314 11.592 12.06 12.44 12.505 11.211 11.159 11.286 11.37 11.136 11.385 11.048 12.104 12.006 11.583 11.249 11.424 12.05 11.794 11.693 11.335 11.264 11.256 11.43 12.149 11.636 11.204 11.575 11.988 11.647 11.458 11.433 11.524 10.809 10.534 11.245 11.284 12.453 11.261 11.21 11.777 11.258 11.509 11.183 11.113 11.856 11.35 11.772 11.362 11.305 11.236 12.012 11.516 10.974 11.084 11.408 11.167 11.56 11.206 12.49 12.429 11.16 10.996 11.402 11.636 12.445 12.512 11.549 11.573 11.216 11.392 11.548 11.621 11.188 10.911 11.278 11.05 11.375 11.241 11.282 11.192 11.588 11.511 11.45 11.366 11.409 11.277 11.337 11.786 11.461 11.746 13.022 11.723 11.783 11.272 12.097 11.612 11.198 11.578 11.248 11.256 11.393 11.278 11.241 11.598 11.214 11.179 11.734 12.309 11.298 11.251 11.54 11.575 11.847 11.275 11.938 12.1 11.637 11.949 12.092 11.55 12.151 11.964 11.817 12.001 11.488 11.105 11.216 11.155 11.168 11.243 10.989 11.045 11.248 11.714 10.956 11.49 11.594 11.632 11.244 11.016 10.88 11.164 11.344 10.886 11.173 11.397 10.935 11.109 11.775 11.693 11.269 11.305 11.006 11.188 11.099 11.193 11.436 11.552 11.798 11.856 11.398 11.468 11.544 11.642 12.181 11.985 12.008 11.499 11.558 11.853 12.239 11.208 11.259 11.361 12.175 11.149 10.962 11.245 11.098 11.624 11.636 11.966 11.905 11.296 12.382 11.896 11.652 11.398 11.341 11.262 11.448 11.383 11.602 12.178 12.137 11.69 10.958 11.234 11.551 11.429 11.194 11.423 11.69 10.883 11.298 11.166 11.048 11.482 11.347 11.579 11.451 11.874 11.487 11.436 10.959 11.441 11.443 11.16 11.206 11.746 11.96 11.629 12.14 11.117 11.21 11.273 11.183 10.976 11.27 11.306 11.305 11.777 11.584 11.383 11.385 11.554 11.558 11.51 11.355 11.545 11.08 11.616 11.389 11.696 11.429 11.693 11.751 11.266 11.155 11.442 11.255 11.449 11.232 11.835 11.682 11.495 11.175 11.419 11.795 11.125 11.971 11.161 11.477 11.213 11.33 11.215 11.137 11.746 11.956 11.938 11.451 11.826 11.832 11.654 13.103 10.867 10.942 11.34 10.982 10.858 11.067 11.165 11.253 11.226 11.135 11.489 11.476 11.534 11.542 11.01 11.426 11.647 11.196 11.141 11.967 11.758 11.908 11.84 11.933 11.551 11.431 11.653 11.174 11.451 12.321 11.901 11.361 11.371 11.913 11.893 11.434 11.623 11.624 12.008 11.022 11.937 11.524 11.122 11.695 11.647 11.486 11.43 11.645 11.345 11.425 11.137 11.557 11.216 11.317 11.851 11.257 11.347 11.684 11.426 11.535 11.782 11.569 11.968 11.029 11.644 11.378 11.168 11.505 11.418 11.489 11.265 11.692 11.507 12.42 12.032 11.326 11.177 11.286 11.255 11.237 11.544 10.934 11.827 11.133 11.363 11.475 11.729 11.641 11.513 11.986 11.703 11.362 11.803 11.8 11.294 11.501 11.533 11.829 11.766 12.481 11.606 11.709 11.305 11.744 11.54 11.562 11.325 11.658 11.41 11.223 11.334 11.441 11.562 11.658 11.4 11.583 11.667 11.16 11.642 11.591 11.928 11.571 11.376 12.001 11.07 11.348 11.584 11.498 11.297 11.471 11.539 10.898 11.275 10.781 11.033 11.546 10.897 11.159 11.422 11.297 11.122 11.426 11.301 10.946 11.269 11.324 11.652 11.386 11.41 11.828 11.366 11.414 11.304 11.073 11.26 11.373 11.314 11.449 10.891 11.236 10.862 11.453 11.044 11.263 11.088 11.254 11.535 11.537 11.633 10.925 11.778 226.0122417_MZ L-Glutamic acid 5-phosphate Un 1.0 None None None None L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and the metabolism of amino groups. It is a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)In citrulline biosynthesis, it is a substrate of the enzyme glutamate-5-semialdehyde dehydrogenase [EC 1.2.1.41] and in proline synthesis it is a substrate of the enzyme Glutamate 5-kinase [EC 2.7.2.11] (BioCyc). C5H10NO7P None None None 12.163 12.307 12.386 12.308 11.737 12.154 12.241 12.1 12.249 12.268 12.252 11.807 12.232 12.113 11.97 12.065 12.218 11.361 11.539 11.721 11.856 12.867 12.407 11.771 11.893 12.276 12.157 12.566 11.725 11.535 11.952 11.823 11.735 11.591 11.98 13.081 12.597 12.092 12.166 11.905 11.501 12.454 12.416 12.021 12.508 11.828 12.291 11.779 11.608 11.712 12.357 11.48 11.871 11.592 11.932 11.594 11.908 12.186 12.072 12.628 11.961 12.359 12.749 13.022 12.807 12.88 12.901 12.288 12.361 12.549 12.707 11.965 11.992 12.584 13.766 11.741 12.121 12.464 12.716 12.058 13.391 12.687 12.21 12.181 11.722 12.383 12.87 11.577 11.886 11.965 12.027 12.026 12.703 12.96 11.936 12.619 12.123 12.003 12.157 12.467 12.053 12.539 11.782 11.699 12.562 12.723 12.805 11.941 12.059 12.591 11.921 12.651 11.935 11.915 12.054 11.509 11.313 13.794 12.814 12.366 11.743 11.883 11.55 12.672 12.72 12.964 12.663 11.59 12.187 12.085 12.191 12.0 11.423 12.269 12.219 12.512 12.537 11.185 11.606 11.868 11.873 12.189 11.526 12.774 12.355 11.563 11.377 11.706 12.342 11.555 11.473 11.553 12.186 12.348 11.486 11.7 11.864 12.467 12.024 12.591 12.123 12.052 13.097 12.403 12.455 11.829 11.772 11.502 11.544 11.849 12.501 12.427 11.999 12.234 12.175 12.333 11.929 11.707 11.508 11.65 12.233 11.409 11.785 11.816 11.849 11.71 11.467 11.983 11.863 12.56 12.997 12.18 11.988 12.185 11.835 11.784 11.56 12.137 11.521 11.664 12.299 12.151 11.926 11.862 11.939 11.979 12.303 11.594 11.839 11.461 11.844 11.997 11.609 12.338 12.756 12.198 11.842 12.287 13.124 12.876 12.576 13.172 11.859 11.8 12.153 11.951 11.757 12.658 11.879 11.432 11.224 11.462 12.104 11.635 12.586 12.034 12.591 12.199 12.399 12.189 11.952 11.61 11.934 12.11 11.674 12.196 11.972 11.691 11.389 12.679 12.179 11.845 11.804 12.559 12.094 12.681 11.651 11.973 11.619 11.506 12.044 11.503 12.104 12.943 12.679 12.114 12.063 11.528 12.332 11.924 11.993 11.937 11.919 12.263 11.733 11.533 12.853 12.736 13.274 11.513 12.247 12.633 11.392 11.61 11.953 12.268 11.99 11.75 11.767 11.998 12.108 12.3 12.527 12.124 11.895 12.096 12.859 13.103 12.351 12.905 13.22 11.654 11.956 12.398 12.56 12.16 12.088 12.071 11.849 11.88 11.992 12.2 11.76 13.024 12.294 12.449 12.394 12.603 12.03 12.258 13.106 12.368 11.298 12.08 12.18 12.049 11.998 12.472 12.959 12.355 12.13 11.897 11.656 11.947 11.898 11.304 11.608 11.485 11.676 12.245 11.608 12.345 12.573 12.421 12.322 11.865 12.276 12.563 12.278 12.409 12.12 12.052 12.218 12.081 12.36 12.63 12.128 12.582 11.214 12.388 11.676 11.785 12.155 11.971 12.412 13.005 11.76 11.857 11.868 11.772 12.211 12.0 11.812 11.948 11.684 11.423 11.66 12.276 12.241 11.897 11.224 11.886 11.875 11.464 11.489 11.674 12.204 11.744 12.36 11.802 11.848 11.297 12.55 12.524 11.781 11.77 12.005 11.534 12.137 12.213 11.803 12.073 11.553 11.563 11.338 11.455 11.94 11.93 12.48 12.595 11.631 11.921 11.506 12.063 12.324 11.963 11.53 11.795 11.929 12.213 13.065 12.163 11.987 11.745 12.263 11.647 12.715 12.445 11.959 11.566 12.48 12.15 12.491 12.202 12.365 12.679 11.499 11.271 11.706 11.653 11.764 11.446 12.673 12.778 11.967 12.707 12.487 11.75 12.218 11.865 11.953 12.524 12.68 12.993 12.538 12.008 11.659 11.582 12.142 11.859 12.186 12.147 11.544 11.472 12.096 11.484 13.048 12.08 12.592 12.435 12.623 12.283 11.748 12.654 11.795 12.133 13.099 12.448 12.195 13.177 12.472 12.354 12.316 12.332 12.226 12.302 11.977 11.709 11.799 12.114 11.57 11.763 11.486 11.904 11.578 12.611 11.769 13.018 12.053 12.056 11.774 11.719 12.501 12.064 12.675 12.275 12.303 11.777 12.647 11.443 12.192 12.982 12.973 11.846 12.206 11.958 11.863 12.004 12.054 11.588 11.885 11.838 11.768 12.941 12.428 12.407 12.059 12.459 12.073 12.198 12.536 11.957 11.625 12.048 12.05 11.755 11.71 11.855 12.285 11.749 12.149 11.706 12.218 11.919 11.924 12.681 12.636 12.563 12.269 12.385 11.595 11.445 12.142 12.079 13.208 12.601 12.343 11.393 11.821 11.712 12.623 12.415 11.521 12.449 12.748 12.638 11.131 12.572 11.519 12.288 12.484 11.818 11.871 12.302 12.385 11.88 12.502 12.049 11.537 12.25 12.677 13.229 12.564 12.265 12.381 12.629 12.458 11.799 12.09 12.522 12.115 13.046 12.655 12.211 12.747 11.966 12.406 12.227 13.382 12.074 12.94 11.877 11.864 12.744 12.738 12.396 12.278 12.902 226.0836025_MZ Deoxycytidine Un 1.0 None None None None One of the principal nucleosides of DNA composed of cytosine and deoxyribose. A nucleoside consists of only a pentose sugar linked to a purine or pyrimidine base, without a phosphate group. When N1 is linked to the C1 of deoxyribose, deoxynucleosides and nucleotides are formed from cytosine and deoxyribose; deoxycytidine monophosphate (dCMP), deoxycytidine diphosphate (dCDP), deoxycytidine triphosphate (dCTP). CTP is the source of the cytidine in RNA (ribonucleic acid) and deoxycytidine triphosphate (dCTP) is the source of the deoxycytidine in DNA (deoxyribonucleic acid). C9H13N3O4 None None None 11.78 11.977 11.781 12.064 11.904 11.602 11.935 12.199 11.741 11.634 12.205 11.784 12.43 12.66 12.046 12.439 11.971 11.979 12.014 12.232 12.045 11.932 11.895 11.771 11.901 12.157 11.827 12.404 11.992 11.837 12.288 12.014 12.09 11.959 11.949 11.914 12.221 12.851 12.313 12.057 12.05 11.927 12.218 12.121 12.211 12.033 11.711 11.93 11.951 11.979 12.088 12.021 11.778 12.056 12.191 11.79 11.771 12.338 12.125 12.245 12.032 11.961 12.656 12.107 12.304 11.649 11.995 12.199 12.246 12.0 12.107 11.959 12.11 11.983 12.79 11.985 11.923 11.814 11.845 11.783 12.069 11.853 11.809 12.143 11.646 11.951 12.148 11.659 11.658 11.888 12.05 12.134 11.734 12.0 11.81 11.734 12.331 12.078 11.94 12.131 11.987 12.311 11.946 12.086 12.047 12.109 12.142 11.999 12.062 12.083 12.376 11.933 11.849 11.853 11.769 11.675 11.981 12.026 11.651 12.19 11.53 11.813 11.933 12.523 12.321 12.239 12.225 11.897 12.175 11.675 11.718 12.227 11.524 11.865 11.721 11.562 12.189 11.648 11.961 11.937 12.145 12.032 11.679 12.349 11.954 11.579 11.78 12.183 12.276 11.943 12.34 11.732 12.489 12.288 11.616 11.844 12.151 12.171 11.978 11.806 12.282 12.002 12.476 11.919 11.676 11.727 11.699 11.661 11.773 11.866 12.013 12.084 11.891 11.915 12.205 12.218 12.004 11.85 12.195 12.192 11.679 11.875 12.002 11.748 11.928 13.795 12.17 12.048 11.814 11.867 12.245 12.101 11.969 11.99 11.699 11.673 11.719 11.943 12.082 11.764 12.237 11.942 12.031 11.98 12.037 11.979 12.395 11.799 11.926 11.946 12.259 12.215 12.066 12.065 11.764 12.138 11.817 11.912 12.373 11.904 12.193 12.294 12.049 12.919 12.075 11.917 12.029 11.988 11.603 11.693 11.791 11.893 12.092 11.686 11.929 11.527 11.665 11.926 12.071 12.031 11.872 12.284 11.498 11.664 11.972 12.073 12.065 12.077 12.058 11.805 11.953 11.793 11.686 12.297 12.314 12.225 11.719 11.532 11.548 11.94 11.984 11.806 11.857 11.686 12.142 11.892 11.939 11.919 12.157 12.298 11.775 12.094 12.09 12.447 12.145 11.588 11.967 12.6 12.394 12.112 11.766 12.362 11.948 11.951 11.81 12.138 12.214 12.538 11.74 12.008 12.2 12.247 11.846 12.164 12.085 12.181 11.973 12.741 12.215 11.753 11.749 11.92 11.987 12.569 12.483 11.987 11.945 12.057 12.184 11.878 12.112 12.174 11.604 12.221 12.364 12.454 12.406 12.302 12.019 12.389 12.429 12.073 11.858 11.777 11.557 11.875 11.744 12.243 11.862 11.581 12.248 12.335 12.023 12.099 12.005 11.844 12.061 11.599 11.986 12.073 11.885 11.677 11.672 12.177 12.219 11.869 11.997 11.909 12.06 11.972 12.993 11.866 11.748 12.074 11.623 12.014 12.259 12.052 11.499 11.721 12.157 11.976 11.729 12.062 12.324 12.359 11.869 11.628 11.75 11.87 11.746 11.926 11.957 11.821 11.948 11.873 12.019 12.356 12.176 12.173 12.101 11.768 12.148 12.062 12.086 11.718 12.112 11.913 11.855 11.684 11.791 11.655 12.037 11.855 11.924 11.79 12.273 11.805 12.231 11.985 11.828 12.322 11.637 11.769 11.409 11.699 11.564 12.213 12.215 12.362 11.719 12.06 11.644 12.092 12.052 12.322 12.154 12.075 11.914 12.251 12.15 11.803 12.241 11.74 11.906 11.794 12.199 11.594 12.068 11.84 12.022 11.98 11.751 11.825 12.031 12.178 11.647 11.522 12.005 11.953 11.844 11.811 12.041 11.744 11.887 12.181 12.515 11.873 11.792 12.006 12.302 11.885 11.698 11.852 11.743 11.707 11.766 11.977 11.935 12.418 12.021 11.834 11.607 11.774 12.739 12.157 12.272 12.417 12.592 12.034 11.801 11.89 11.92 11.917 11.724 12.002 11.984 11.818 11.637 11.991 12.32 11.919 12.026 11.935 11.973 12.187 11.792 11.892 12.484 12.139 11.934 11.798 11.939 12.066 11.612 12.145 11.802 11.689 11.947 12.17 12.041 11.992 11.941 11.647 11.956 12.067 12.132 11.968 12.452 12.033 12.097 12.156 12.436 12.034 12.153 12.337 11.716 11.801 12.162 12.01 12.143 11.923 12.047 12.455 12.23 12.11 12.18 12.545 11.838 12.151 12.266 11.997 11.842 12.336 12.224 11.84 11.896 12.0 12.174 11.918 12.159 12.302 12.321 12.196 12.004 12.267 11.894 12.139 12.027 12.329 11.76 11.7 11.985 12.386 12.203 12.385 12.01 13.051 12.019 11.771 11.815 12.135 12.089 12.081 12.162 12.124 11.632 12.043 12.008 12.362 12.302 12.035 12.386 12.036 12.222 11.754 11.948 11.902 12.017 11.878 11.847 12.455 12.037 11.954 11.879 12.304 12.231 12.036 12.028 12.087 12.119 12.203 12.359 12.407 12.158 12.092 12.457 12.325 12.509 12.371 12.508 12.282 12.24 11.693 12.008 11.656 12.279 12.64 227.0675699_MZ Deoxyuridine Un 1.0 None None None None C9H12N2O5 None None None 11.91 12.112 11.698 12.251 12.051 11.656 12.474 11.933 12.153 11.938 11.896 11.785 12.145 12.216 12.105 12.039 11.957 11.866 11.847 11.913 11.584 11.956 11.655 12.161 11.698 11.969 11.755 12.065 12.105 12.029 11.847 12.036 11.978 12.014 11.644 11.586 12.022 12.307 11.717 11.922 11.776 11.894 11.998 11.991 11.937 11.854 11.93 12.016 12.1 11.81 11.984 11.789 11.671 12.026 11.816 11.865 11.848 11.94 11.802 11.731 11.984 11.818 12.0 12.181 12.054 12.001 11.992 12.346 12.206 11.843 11.834 11.947 11.774 11.643 11.592 12.055 11.916 12.182 11.832 12.014 12.063 11.845 12.04 12.288 12.102 11.558 11.677 11.638 11.743 11.784 12.026 11.902 11.647 11.986 11.816 11.686 12.341 11.505 11.92 12.152 12.066 11.835 11.714 11.858 11.968 11.876 11.956 12.04 12.374 11.878 12.172 12.087 12.054 11.884 12.06 11.69 11.765 11.295 11.967 11.965 11.92 11.972 11.922 11.94 11.785 11.993 11.926 11.795 11.809 12.363 12.244 12.175 11.899 12.436 12.524 12.005 11.974 11.598 11.805 11.964 11.945 12.037 11.455 12.0 11.967 11.777 11.999 12.087 12.114 11.827 11.933 11.8 12.019 12.077 11.926 11.847 12.132 11.944 12.068 11.843 11.786 11.942 11.869 11.66 11.664 11.942 11.843 11.779 11.765 11.808 11.724 11.91 12.021 12.171 12.061 11.939 11.793 12.229 11.946 12.177 11.818 11.975 12.172 11.959 12.296 11.745 12.081 12.38 11.888 12.059 12.005 11.99 11.953 12.062 11.956 12.082 12.042 11.914 12.002 12.045 12.447 12.037 12.134 11.978 12.157 12.042 12.014 11.888 12.014 11.647 11.857 12.065 11.971 12.42 12.085 12.382 12.094 12.713 11.897 11.771 11.67 11.884 12.35 11.778 12.099 11.892 12.257 12.027 11.992 12.069 11.874 11.738 11.904 11.509 11.874 11.278 11.997 11.905 11.768 11.971 11.809 12.063 11.962 11.813 11.946 11.961 11.704 11.841 11.902 11.918 11.867 11.797 11.874 11.859 12.042 11.598 11.76 11.869 11.827 11.59 12.255 11.645 11.57 11.571 11.583 12.038 11.826 12.111 12.695 12.189 12.188 12.289 11.706 12.251 11.937 11.733 11.872 11.938 12.064 12.102 12.141 12.213 11.705 11.889 12.143 11.915 11.789 11.767 11.893 11.793 11.952 12.229 12.127 11.996 12.25 12.001 11.803 12.217 12.074 11.925 11.299 11.702 11.638 12.055 12.118 11.95 12.112 11.824 12.208 12.02 12.051 12.05 11.846 11.99 12.097 12.023 12.023 12.135 12.009 11.91 12.228 12.136 11.686 11.835 11.76 11.631 11.956 12.083 11.973 11.75 12.092 11.877 12.099 12.066 11.849 11.766 11.794 11.707 12.231 11.955 12.121 12.08 12.103 12.226 12.176 12.023 12.399 12.185 12.491 12.096 11.734 11.815 11.617 11.576 11.989 11.707 12.016 11.879 11.541 12.025 11.798 11.742 11.658 12.128 11.908 12.146 11.883 11.41 11.985 11.945 11.521 12.029 11.847 12.026 12.276 11.708 11.816 11.66 11.922 11.976 11.78 11.76 11.668 11.667 11.834 12.265 12.274 11.966 11.938 11.939 11.699 11.654 12.351 12.014 11.753 11.907 12.242 11.727 12.11 12.237 12.105 12.32 11.635 12.032 11.906 12.385 12.138 12.223 11.949 12.032 11.737 11.93 11.731 12.011 12.0 12.014 11.935 12.123 11.95 12.157 11.879 11.693 11.947 11.851 11.986 11.755 11.803 11.903 11.907 11.985 12.228 11.667 12.047 12.3 12.166 12.183 11.598 11.571 11.896 11.964 11.787 11.894 11.762 11.876 11.736 12.0 11.9 11.803 12.054 12.03 12.096 11.934 11.763 11.992 11.622 11.723 12.089 12.041 12.048 12.108 12.074 11.877 11.591 11.751 12.113 12.198 11.899 12.318 11.974 12.982 11.643 11.877 12.043 12.051 12.109 12.146 11.786 11.923 11.675 12.209 11.999 12.101 11.961 11.833 12.219 12.492 11.882 11.769 11.959 11.927 12.059 11.588 11.706 11.953 11.864 11.785 11.957 11.89 11.553 11.922 11.991 11.94 11.785 11.909 11.899 12.177 11.913 12.047 11.966 12.264 11.944 11.954 11.943 12.008 12.006 12.181 11.899 11.974 12.048 12.174 11.957 11.856 12.026 11.908 11.883 12.067 12.074 12.088 11.792 11.993 11.959 12.491 12.09 11.998 12.036 12.057 11.944 11.95 11.827 11.888 12.071 12.195 11.905 11.964 11.65 11.878 11.841 11.718 11.84 12.075 11.852 11.857 11.815 11.949 12.198 12.078 11.817 11.576 12.203 11.792 12.037 12.22 12.027 12.001 11.96 12.005 11.869 12.309 12.068 11.988 12.009 11.928 11.979 11.936 11.793 12.082 12.048 11.83 11.657 11.951 12.135 12.257 11.9 12.229 12.249 12.031 12.234 11.979 12.136 12.333 12.091 11.896 11.986 12.412 12.047 12.268 12.323 12.158 12.399 12.023 11.902 12.19 12.256 12.103 12.005 11.714 11.914 12.064 227.2014931_MZ Myristic acid Un 1.0 None None None None Myristic acid is a saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. It is used to synthesize flavor and as an ingredient in soaps and cosmetics. (From Dorland, 28th ed). Myristic acid is also commonly added to a penultimate nitrogen terminus glycine in receptor-associated kinases to confer the membrane localisation of the enzyme. this is achieved by the myristic acid having a high enough hydrophobicity to become incorporated into the fatty acyl core of the phospholipid bilayer of the plasma membrane of the eukaryotic cell.(wikipedia). C14H28O2, 2_6_10-Trimethylundecanoic acid None None None 16.326 16.064 15.857 15.962 15.715 16.106 15.97 16.432 16.82 16.936 16.074 15.882 15.809 15.744 16.178 15.638 15.717 16.076 16.221 15.933 17.249 15.915 16.006 15.258 16.503 16.079 16.707 15.372 16.294 16.115 15.669 16.262 16.269 16.104 17.055 16.159 15.622 15.807 15.615 16.329 17.569 16.642 16.069 16.084 16.213 16.21 16.741 15.893 15.655 16.518 15.894 16.482 17.024 16.261 15.983 16.889 16.068 16.002 16.473 16.341 16.132 16.998 15.523 16.747 16.67 15.803 16.356 15.962 15.96 16.085 16.602 15.959 15.732 16.244 15.68 16.034 16.157 15.911 16.837 16.788 15.624 16.331 15.725 15.412 15.888 16.175 16.49 15.988 16.108 16.008 15.726 15.561 16.233 15.573 16.346 16.218 15.88 15.884 15.768 16.257 17.932 15.52 16.806 16.035 15.619 16.368 16.41 16.469 16.16 16.256 15.793 15.399 15.964 16.556 15.389 15.689 16.867 15.777 16.579 16.233 15.911 15.552 16.228 15.903 15.725 15.974 15.692 15.448 15.935 15.404 16.178 16.846 15.855 15.813 16.063 16.54 16.341 15.843 15.982 16.564 16.705 16.285 16.135 16.087 15.907 16.345 15.887 15.93 15.759 16.356 15.846 17.601 15.993 15.961 16.823 17.19 16.846 16.382 16.092 16.779 16.056 16.304 16.284 16.142 17.263 16.028 15.878 16.273 16.161 16.282 16.571 16.294 16.1 15.767 15.932 15.713 15.619 16.363 16.055 15.629 16.055 15.705 15.866 17.381 15.617 16.339 16.159 16.084 15.745 15.684 17.243 15.577 15.72 16.082 16.085 15.993 16.191 16.578 16.186 16.309 16.407 15.831 16.111 15.826 15.607 15.924 15.445 16.654 15.504 16.993 15.485 16.138 15.922 15.822 15.87 15.68 15.49 15.684 15.691 15.983 16.049 16.382 15.43 16.38 15.795 16.362 15.782 15.655 16.33 16.73 16.76 16.549 16.458 16.42 16.444 16.699 16.605 16.145 16.891 16.265 16.179 15.935 16.623 16.538 16.16 15.835 16.252 16.651 16.958 16.408 16.376 16.969 16.084 16.05 16.387 16.197 16.23 17.095 16.525 16.698 16.03 16.571 16.731 15.659 16.755 15.912 15.777 17.252 15.526 15.776 16.29 15.771 15.308 15.433 16.135 16.494 15.691 15.722 15.724 15.997 16.154 16.834 16.029 16.075 15.951 15.986 16.305 16.269 16.27 16.649 15.733 15.71 16.11 15.752 15.532 15.593 16.172 15.84 16.196 15.775 16.035 15.983 15.885 15.959 16.659 16.046 15.988 15.775 16.128 16.252 16.3 15.833 15.852 15.964 15.98 15.734 15.679 15.707 15.98 15.897 16.334 15.774 16.17 16.175 16.587 15.835 15.838 16.136 15.855 17.133 16.344 15.716 16.694 16.952 16.828 15.905 16.193 15.873 16.062 16.083 16.295 17.118 16.116 15.831 15.714 15.993 16.091 15.813 15.904 16.214 16.328 16.702 16.797 16.068 16.33 17.332 16.013 16.117 16.475 15.702 15.916 16.19 16.719 16.712 16.178 15.892 15.791 16.064 16.244 16.544 15.721 16.632 16.433 16.039 15.662 16.9 15.984 16.112 16.164 15.715 15.889 16.135 15.998 16.03 16.497 16.098 15.726 15.725 16.266 16.919 15.985 17.527 16.033 16.185 16.579 16.365 15.787 16.048 15.825 15.94 16.164 15.798 17.139 16.165 16.624 16.374 16.486 16.305 15.962 15.767 15.193 16.211 16.829 15.182 15.844 15.677 16.368 16.564 16.54 16.023 15.461 16.055 16.08 16.072 15.749 16.008 16.584 16.656 16.197 16.06 16.0 16.476 16.269 15.846 16.028 16.12 16.419 17.708 16.055 16.247 16.815 15.788 16.271 16.234 15.984 16.594 16.217 16.427 15.564 16.337 16.103 16.794 16.14 16.319 16.963 16.517 15.497 16.292 15.929 16.005 16.016 16.112 16.881 16.004 15.378 15.644 16.402 15.582 15.435 15.925 16.493 16.67 16.078 16.091 16.138 15.839 15.433 15.827 16.115 15.555 15.66 15.424 16.461 16.143 16.154 15.603 15.777 16.594 17.102 16.403 16.184 17.054 16.42 15.657 16.741 16.235 16.206 16.483 16.581 15.889 15.956 16.182 16.819 15.881 15.288 15.757 16.169 15.704 15.99 15.78 15.865 15.997 15.671 15.744 16.009 15.735 16.303 15.645 16.144 16.243 15.77 16.047 16.262 15.944 16.275 16.059 15.798 16.074 16.291 16.085 15.888 15.577 16.097 16.23 16.111 15.836 16.031 16.206 16.097 15.716 16.271 16.024 16.136 15.796 15.738 16.293 15.864 15.833 16.088 15.495 17.075 16.453 16.572 16.201 16.115 15.816 17.053 16.272 15.714 16.09 15.665 15.601 15.443 16.697 15.948 15.699 16.63 15.801 15.715 16.532 17.286 15.682 15.779 16.153 16.618 16.411 16.194 16.777 15.926 15.727 15.968 15.84 16.331 17.555 15.902 16.366 15.842 15.654 16.065 16.131 15.773 16.325 16.221 15.87 16.072 16.724 16.14 15.89 15.537 15.964 15.955 15.819 15.859 15.536 15.617 16.924 15.912 15.554 228.0286681_MZ Un 1.0 None None None None C5H12NO7P None None None 10.764 10.911 10.85 11.188 10.921 10.511 10.771 11.023 10.825 10.852 11.093 10.814 11.259 11.22 11.535 11.364 10.839 10.766 10.73 10.855 10.873 10.892 10.503 10.983 10.799 11.301 11.079 11.035 10.897 11.066 11.032 11.048 11.122 11.04 11.166 10.612 11.056 11.487 10.723 11.007 10.779 10.732 10.941 11.024 10.783 10.997 10.762 11.259 11.033 11.025 11.133 10.808 10.763 11.0 10.745 11.202 10.776 11.002 10.888 11.121 11.039 11.0 11.156 11.003 11.14 10.805 11.027 10.959 10.959 10.933 10.823 10.858 10.749 10.982 10.905 10.598 10.849 10.851 10.713 11.068 11.03 11.006 10.917 11.107 10.884 10.751 10.768 10.71 10.736 10.968 11.276 10.889 11.035 11.168 10.735 10.968 11.057 10.684 11.095 11.122 10.947 10.912 10.795 11.099 11.057 10.933 10.753 11.016 11.013 11.057 10.996 10.814 10.98 11.018 11.149 10.73 10.735 10.588 10.849 11.214 10.811 10.929 11.116 11.23 10.855 11.463 11.429 11.167 10.957 10.957 11.063 11.224 10.769 10.989 10.965 10.67 10.827 11.098 11.237 10.824 11.01 11.189 10.817 11.222 11.09 10.675 11.004 11.069 11.157 10.808 11.088 10.755 10.921 10.897 10.607 10.579 11.088 10.858 10.838 10.951 10.992 11.056 11.081 10.855 10.87 11.338 10.907 10.67 10.529 10.943 11.025 11.328 11.153 10.819 11.276 10.971 10.886 11.075 10.834 10.765 10.887 11.012 11.083 10.998 11.076 11.013 11.065 11.138 10.865 10.946 10.946 10.923 11.084 11.047 11.216 11.037 11.013 10.939 10.911 10.906 10.991 10.979 10.971 11.07 10.717 10.842 11.059 10.699 11.032 10.777 11.066 11.073 10.701 11.342 10.869 11.188 11.015 10.958 11.011 10.954 11.388 11.569 11.069 11.981 11.052 11.121 11.299 11.1 10.784 10.522 10.682 10.552 11.078 10.51 10.825 10.248 10.829 10.844 11.094 10.879 10.931 11.077 10.974 10.729 10.946 10.833 10.863 10.743 10.666 10.87 10.862 10.89 10.577 11.24 11.023 10.809 10.842 10.715 10.792 10.848 10.974 10.812 10.872 10.743 10.789 10.904 10.731 11.048 11.232 10.984 11.053 10.956 10.853 11.189 11.091 10.827 10.939 11.131 11.093 10.843 10.818 10.964 10.913 10.997 11.241 11.127 10.989 10.972 10.929 10.815 10.798 11.124 10.891 10.849 11.021 10.972 11.104 11.355 10.99 10.836 10.848 10.65 10.79 11.146 11.025 10.939 11.086 11.052 10.981 11.007 11.346 11.338 11.002 11.043 10.889 10.893 10.693 10.751 10.816 11.032 10.741 10.84 10.479 10.654 10.571 10.803 10.954 10.876 10.796 10.656 11.353 11.209 10.932 10.9 11.224 10.742 10.976 10.626 10.681 10.923 10.721 10.79 10.757 11.046 11.292 10.785 10.94 11.029 11.044 10.911 11.218 11.286 10.629 10.778 10.76 10.75 11.205 11.157 11.077 11.039 10.833 10.887 10.683 10.974 10.931 10.699 10.971 10.671 11.087 10.895 10.656 10.887 10.957 10.88 10.845 10.793 10.9 11.028 11.041 11.335 10.905 10.822 10.888 10.968 10.68 10.685 11.272 10.962 10.846 10.659 10.841 10.611 10.825 10.711 10.924 10.726 11.128 10.732 11.341 11.223 10.803 11.118 10.725 10.951 10.604 10.777 11.054 11.058 10.769 11.295 10.535 10.91 10.749 10.968 10.821 11.131 11.136 11.069 10.792 11.245 10.781 10.575 10.795 10.825 10.791 10.887 10.778 10.724 10.907 10.789 10.98 10.323 10.975 10.852 10.75 10.948 10.508 10.493 10.746 10.772 10.738 10.944 10.87 10.929 10.899 10.775 10.728 10.904 11.076 11.197 11.09 11.017 10.683 10.984 10.879 10.815 10.846 10.968 10.923 10.956 11.32 10.873 10.783 10.917 11.285 11.096 11.128 11.806 11.056 10.757 10.839 10.901 10.951 10.878 10.732 10.959 11.083 10.81 10.841 10.921 11.133 11.016 10.996 10.792 10.948 11.231 10.958 10.816 11.0 11.089 10.731 10.66 10.569 10.934 10.794 10.81 11.073 10.954 11.041 10.965 10.764 10.609 10.99 10.784 10.768 11.063 10.91 10.855 11.077 10.862 10.911 11.116 10.986 10.74 10.906 11.083 10.548 10.8 10.706 11.121 11.177 10.97 11.033 11.218 11.392 10.991 11.094 10.901 10.891 10.897 11.068 10.698 10.693 11.026 11.281 11.056 11.146 10.828 10.849 10.807 11.197 10.883 10.628 11.269 11.072 11.111 10.799 11.037 11.033 11.242 10.633 10.914 10.801 10.737 11.008 11.191 10.706 10.541 11.158 10.824 10.971 10.752 10.906 10.753 10.674 10.913 10.213 11.239 11.168 10.914 11.217 10.737 11.113 10.897 10.912 10.877 11.008 11.064 10.702 10.541 11.017 11.247 10.838 10.936 11.046 10.897 10.878 10.722 11.487 11.03 11.058 11.127 11.137 11.236 10.958 10.611 10.984 11.107 11.071 11.25 11.19 10.881 11.316 10.741 11.113 10.653 11.195 11.385 229.0116768_MZ D-Ribulose 5-phosphate Un 1.0 None None None None D-Ribulose 5-phosphate is a metabolite in the Pentose phosphate pathway, Pentose and glucuronate interconversions, and in the Riboflavin metabolism (KEGG). C5H11O8P, Xylulose 5-phosphate, Ribose 1-phosphate, D-Ribose 5-phosphate, D-Xylulose 1-phosphate, D-Arabinose 5-phosphate, Beta-L-arabinose 1-phosphate None None None 13.305 14.129 14.077 14.755 14.704 13.854 14.234 14.874 14.46 14.345 14.704 14.802 15.068 14.683 14.943 14.778 14.388 14.527 14.431 14.985 14.234 14.44 14.584 14.6 14.682 14.656 13.78 14.693 14.183 13.939 14.509 14.519 15.133 14.898 14.243 14.157 14.506 13.944 14.157 14.501 14.453 14.24 14.722 14.768 14.528 14.559 13.534 14.886 14.972 14.946 14.32 14.676 14.177 14.566 14.059 14.624 15.061 14.873 15.199 14.656 15.142 14.183 13.995 15.024 14.731 14.734 14.928 14.034 14.179 14.609 14.38 14.359 14.346 14.107 14.004 14.284 13.425 14.299 14.039 14.199 15.1 14.811 14.659 14.489 14.203 14.012 14.516 14.128 14.6 14.605 14.322 15.039 14.191 14.202 14.375 14.513 14.315 14.069 14.519 14.21 14.68 14.19 15.266 13.723 14.317 13.893 13.932 14.661 14.399 14.749 14.765 13.963 14.631 14.176 15.12 14.467 14.334 14.265 14.035 14.855 14.418 14.451 14.735 14.739 14.857 13.206 13.232 14.726 14.126 14.665 14.296 14.367 14.575 14.444 14.712 14.822 13.979 12.561 12.856 14.293 14.384 14.591 14.099 13.963 14.502 13.943 14.283 14.382 14.083 14.656 14.417 14.008 14.333 14.784 14.139 14.329 14.614 14.417 14.567 14.433 14.901 14.792 13.904 14.042 14.334 13.976 14.824 14.617 14.413 14.235 14.27 14.893 14.787 15.099 14.715 14.516 14.113 14.224 14.303 14.984 14.611 14.514 14.474 14.407 14.801 14.131 14.847 14.399 14.242 14.657 14.424 14.485 14.641 14.541 14.161 14.344 14.783 14.385 14.689 14.749 14.249 14.467 14.421 14.518 14.307 14.193 14.982 14.258 15.065 14.348 15.056 14.808 14.852 14.585 14.337 14.494 14.63 13.973 14.869 14.833 12.863 13.385 14.169 14.539 14.849 14.945 12.808 12.75 14.509 14.495 13.835 14.3 14.773 14.303 14.142 13.509 14.519 14.522 14.278 14.213 14.209 14.686 14.483 14.145 14.464 14.675 14.48 14.232 14.738 14.687 14.543 15.443 14.472 14.514 14.94 13.973 14.386 14.501 14.109 14.782 14.61 14.27 13.795 14.198 14.245 14.366 14.894 14.561 14.657 14.893 14.425 14.772 15.067 14.753 14.929 14.202 15.024 14.83 14.427 14.908 14.785 13.836 14.671 14.67 14.989 14.799 14.652 14.806 14.637 14.657 14.508 14.805 14.144 14.82 14.723 14.885 14.166 14.788 14.699 14.571 14.524 14.415 14.52 14.535 14.218 14.334 14.56 14.257 14.575 15.058 14.83 14.617 14.77 14.131 14.092 14.531 14.566 14.742 14.902 14.52 14.753 15.296 14.635 14.329 14.229 14.437 14.397 14.63 14.871 13.792 14.644 14.762 14.302 14.045 14.044 13.591 14.702 14.035 14.407 14.185 14.55 14.033 13.922 14.542 14.536 14.62 14.296 14.453 14.679 14.401 14.293 14.114 14.101 14.144 14.21 14.147 14.78 14.442 14.293 14.396 14.62 14.234 14.091 14.593 14.146 14.276 14.5 14.298 14.541 14.508 13.566 14.272 14.504 14.873 14.996 14.446 14.591 14.802 14.643 14.668 14.823 14.775 14.71 14.877 14.364 14.79 14.852 14.734 14.436 14.307 15.047 14.67 14.502 13.945 14.404 14.626 15.08 14.72 14.804 14.654 14.64 14.54 14.127 14.906 14.329 14.2 14.699 14.358 14.656 14.373 13.674 14.268 14.121 14.798 14.552 14.619 14.432 14.839 14.23 14.826 14.649 13.831 14.345 14.368 14.368 14.4 14.356 14.288 14.712 14.792 14.603 14.356 14.531 14.695 14.608 14.388 14.311 13.887 14.471 14.143 14.277 14.259 14.11 13.873 14.709 14.026 14.455 14.155 14.668 14.206 14.127 14.564 14.921 14.456 14.441 14.129 14.994 14.697 14.601 14.827 15.12 14.816 14.455 14.614 14.299 14.616 14.378 14.433 14.181 14.24 13.969 13.879 14.479 15.164 14.419 14.772 14.451 14.47 14.467 14.907 14.142 14.207 14.618 14.472 14.7 14.44 14.219 14.577 14.462 14.774 14.173 13.997 14.435 14.221 13.438 13.676 14.719 14.73 14.35 14.68 13.944 14.488 14.661 14.451 14.46 14.765 14.649 14.337 14.463 14.661 14.429 14.522 14.236 14.674 14.789 15.245 14.238 14.55 14.471 14.509 15.026 14.653 14.731 14.033 14.375 14.247 14.509 14.73 14.212 14.502 14.488 14.197 14.544 14.817 15.019 15.095 15.347 14.395 14.379 14.27 14.719 14.575 14.1 15.123 14.784 14.39 14.152 14.553 14.652 14.889 14.723 14.612 14.095 14.624 14.027 14.653 14.319 14.241 14.755 14.554 15.163 14.829 14.65 14.458 13.822 15.046 14.925 14.797 14.656 14.08 14.126 14.291 14.686 14.09 13.957 14.071 14.626 14.607 14.634 14.388 14.26 14.194 14.514 14.399 14.698 14.612 14.89 14.667 14.818 14.334 14.374 14.935 14.771 14.951 14.611 14.328 14.115 14.498 14.552 14.258 14.22 14.638 14.926 14.365 14.993 13.84 13.912 14.627 235.0740625_MZ L-Formylkynurenine Un 1.0 None None None None C11H12N2O4 None None None 11.528 11.248 11.202 11.497 11.309 11.652 10.974 11.389 10.999 11.608 11.313 11.204 11.282 11.162 10.92 11.156 11.217 11.348 11.066 11.356 11.092 11.2 11.257 11.13 11.22 11.322 11.54 11.261 11.116 11.165 11.131 11.235 11.063 11.063 11.131 11.168 11.087 11.277 10.973 11.239 10.858 11.218 11.092 11.018 11.303 11.202 11.634 11.616 11.187 11.224 11.205 11.5 11.019 11.349 11.232 11.307 11.451 10.809 11.037 11.128 11.4 11.266 11.339 11.394 11.313 10.903 11.186 11.263 10.881 10.663 11.413 11.25 10.949 10.843 11.374 11.057 11.82 11.047 11.222 11.32 10.856 12.053 11.483 10.92 11.233 11.105 11.245 11.367 11.259 11.352 11.275 11.385 11.262 11.123 11.2 11.257 11.267 10.899 11.118 11.172 11.274 10.926 11.234 11.133 11.166 11.188 11.763 11.111 11.089 10.974 10.897 11.168 11.063 11.145 11.125 11.379 10.921 11.213 11.017 11.195 11.107 11.104 11.099 10.936 11.219 11.585 11.359 10.918 11.173 11.318 11.234 11.23 11.193 11.012 11.1 11.35 11.147 11.56 11.573 11.162 11.62 11.498 11.468 11.454 11.426 11.524 11.347 11.288 10.836 10.825 10.983 11.169 11.214 11.057 10.832 10.945 11.161 11.303 11.064 11.301 11.023 11.272 11.003 11.334 11.509 11.282 11.321 11.189 10.96 11.394 11.173 11.049 11.122 10.788 11.289 10.977 10.88 11.461 11.401 10.942 11.38 11.02 11.163 11.092 11.191 11.584 10.846 11.172 11.116 11.262 11.107 10.94 11.312 11.105 10.916 11.056 11.411 11.239 11.779 11.346 11.032 11.146 11.119 11.15 11.17 11.0 10.899 10.975 11.328 10.863 10.948 11.18 11.498 11.359 11.208 11.122 11.22 11.099 10.825 11.34 11.74 11.805 11.047 10.985 11.627 11.106 11.575 11.504 11.513 10.986 11.674 11.433 10.973 11.115 11.207 11.647 11.356 11.124 11.055 11.051 11.138 11.372 11.55 11.443 10.961 10.954 11.228 11.463 11.318 11.122 10.994 11.229 11.472 11.06 11.211 11.244 11.366 11.077 11.335 11.287 11.124 11.18 11.152 10.919 11.042 10.89 10.812 11.068 11.171 11.176 11.163 11.088 10.831 10.859 11.159 11.253 11.112 11.443 10.975 11.245 11.406 11.495 11.686 11.205 11.505 11.415 11.022 11.15 11.17 10.967 10.998 11.138 11.458 10.796 10.986 10.845 11.158 11.104 11.225 11.542 11.084 11.214 11.1 11.034 11.006 11.253 11.165 10.933 11.043 10.872 11.293 11.275 11.11 11.133 11.202 11.191 10.977 11.347 10.912 11.086 11.042 11.032 11.0 11.121 11.189 11.084 11.378 10.836 10.832 11.635 11.418 11.084 10.988 10.996 11.427 11.146 11.405 10.879 11.104 11.072 11.199 11.266 11.249 10.962 11.161 10.826 11.335 11.27 11.103 11.186 11.155 11.137 11.309 11.017 11.175 11.046 11.221 11.584 11.763 11.191 11.102 11.355 10.958 11.818 11.272 11.098 11.083 11.243 11.248 11.328 10.926 11.315 11.393 11.429 11.074 11.081 10.928 11.365 11.292 11.169 10.752 11.007 11.324 11.006 11.486 10.852 11.046 10.956 11.276 11.185 11.247 11.404 11.385 11.749 11.338 11.118 10.944 11.44 11.124 10.985 10.931 11.274 11.318 11.085 11.22 11.142 10.663 11.203 11.154 11.024 10.909 11.208 10.992 11.077 11.248 10.992 10.939 11.362 11.296 10.863 10.897 11.367 11.207 11.299 11.368 11.411 11.053 11.181 10.937 11.443 11.192 10.984 11.051 11.088 10.963 11.005 11.201 11.387 11.232 11.305 11.79 11.157 11.002 11.167 11.141 11.09 11.079 12.023 11.42 11.394 11.345 11.121 11.084 11.426 11.303 11.058 11.067 11.245 11.274 11.136 11.322 10.993 11.305 11.268 10.869 10.983 11.132 12.877 11.057 11.046 11.252 11.3 11.037 11.198 11.319 11.355 10.842 11.31 11.46 10.873 10.949 10.796 11.228 11.071 11.074 11.379 11.078 11.062 11.163 11.077 11.008 11.282 11.25 11.037 10.974 11.538 10.953 11.273 11.073 11.118 11.22 11.257 11.226 11.074 10.917 10.931 11.039 11.04 11.042 10.877 11.273 11.309 11.126 11.111 11.074 10.934 11.233 11.087 11.135 11.149 11.295 11.07 11.081 11.264 11.171 11.22 10.94 11.039 11.185 11.231 11.342 11.263 10.956 11.156 11.202 11.2 11.506 11.179 11.114 11.174 11.381 11.162 11.289 11.185 11.348 10.979 11.012 11.112 11.207 10.894 11.201 11.38 11.613 11.233 11.751 11.171 11.339 11.802 11.143 11.022 11.061 10.829 10.96 11.116 11.166 11.007 10.815 11.286 11.09 11.003 11.569 10.908 10.879 10.607 11.318 11.255 11.166 11.219 11.319 11.147 10.944 11.042 10.79 11.266 11.326 11.122 10.986 11.209 11.323 11.295 11.082 11.323 11.096 11.221 11.211 11.164 11.467 11.265 11.094 10.995 11.219 11.09 11.155 11.28 11.356 11.334 11.197 10.993 238.0945466_MZ Dihydrobiopterin Un 1.0 None None None None Dihydrobiopterin (BH2) is an oxidation product of tetrahydrobiopterin. Tetrahydrobiopterin is a natural occurring cofactor of the aromatic amino acid hydroxylase and is involved in the synthesis of tyrosine and the neurotransmitters dopamine and serotonin. Tetrahydrobiopterin is also essential for nitric oxide synthase catalyzed oxidation of L-arginine to L-citrulline and nitric oxide. C9H13N5O3, 6-Lactoyltetrahydropterin, 4a-Carbinolamine tetrahydrobiopterin, 1-hydroxy-2-Oxopropyl tetrahydropterin None None None 12.503 12.088 12.702 12.536 12.08 12.096 12.135 11.949 12.781 12.87 12.695 12.194 12.44 12.247 12.277 12.09 12.436 12.276 12.411 12.444 11.932 12.386 12.435 12.635 12.841 12.832 12.792 12.44 13.207 12.335 12.055 12.577 12.238 12.323 12.5 12.197 12.036 12.471 12.055 12.34 12.195 11.581 12.029 12.4 11.962 12.66 13.68 12.911 12.384 12.14 12.767 12.719 12.605 12.357 12.093 12.531 13.309 11.905 12.283 11.925 12.24 12.286 12.139 12.311 12.324 12.218 12.223 12.419 11.727 11.643 12.549 12.1 11.827 12.251 12.869 11.957 12.226 12.846 12.017 13.075 12.347 12.701 13.153 12.352 12.454 12.395 12.396 12.455 11.989 12.182 12.757 12.288 12.455 12.075 11.773 12.71 12.809 11.764 12.236 12.201 12.355 12.014 12.047 12.002 12.17 12.327 12.095 12.12 11.742 12.03 11.815 11.84 12.111 12.566 12.154 12.066 12.025 11.85 11.957 12.229 12.125 12.016 11.834 12.327 11.945 12.204 12.059 12.303 12.493 13.21 12.677 12.695 13.444 12.31 12.303 12.745 11.948 12.12 12.383 12.109 12.263 12.366 12.431 12.385 12.916 12.324 12.141 13.079 12.074 11.977 12.137 12.874 11.952 11.885 12.217 12.178 12.044 12.249 12.038 12.512 12.077 12.527 11.993 11.91 13.087 12.718 12.672 12.192 12.053 12.246 12.266 12.096 12.487 11.819 12.441 12.147 12.0 12.83 12.167 12.079 12.657 12.491 12.19 12.478 12.58 12.359 11.876 12.331 12.163 12.151 12.317 12.251 12.356 12.446 12.156 12.176 12.768 12.398 12.547 12.331 12.296 12.136 11.938 12.628 12.433 12.174 12.177 12.304 12.464 11.984 12.143 12.083 11.987 12.998 12.276 12.475 13.01 12.074 11.862 12.112 12.318 12.291 12.713 13.294 12.098 12.375 12.559 12.592 12.901 12.749 15.284 12.319 12.43 12.03 12.157 11.947 12.301 12.554 12.183 12.368 12.09 12.045 14.329 12.401 12.072 12.127 12.227 12.187 11.928 12.168 12.028 12.347 12.619 12.271 12.103 12.768 12.64 12.515 12.54 12.665 12.735 12.736 12.262 12.267 12.057 12.532 11.876 12.37 12.179 12.141 12.564 11.787 11.77 11.924 12.297 11.931 12.183 12.517 12.158 12.239 12.531 12.83 12.085 12.528 12.487 12.388 12.379 12.538 12.593 12.286 11.957 12.253 12.812 12.022 12.189 12.093 12.304 12.287 11.873 12.336 12.468 12.087 12.176 11.998 12.314 12.164 12.621 12.06 12.051 12.173 12.321 12.376 12.227 12.154 12.042 11.942 11.909 12.042 11.856 12.37 11.713 11.87 11.954 12.537 12.215 12.12 12.233 12.286 11.795 12.345 12.357 12.687 12.248 12.791 13.511 12.472 12.599 12.296 12.163 12.175 12.139 12.478 12.113 12.064 12.345 12.272 12.028 12.902 12.49 12.408 12.356 11.709 12.05 12.071 12.261 12.407 12.156 12.006 12.439 12.272 12.104 12.12 11.862 12.139 12.014 12.42 12.57 12.614 12.69 12.331 12.719 12.047 12.463 12.491 12.108 12.152 12.131 12.786 12.029 12.545 11.979 12.198 12.045 12.694 12.894 11.919 12.509 11.984 12.3 12.02 12.339 13.572 12.643 12.04 11.998 11.932 12.58 12.009 12.206 12.075 12.031 13.508 12.257 12.448 11.941 12.377 12.481 13.126 11.86 12.298 12.116 12.245 12.267 12.156 12.134 11.868 12.135 12.259 12.18 11.875 11.714 12.202 12.14 11.86 12.367 12.606 11.985 11.91 11.966 12.037 11.897 11.715 12.086 11.984 11.909 12.029 12.341 12.383 12.567 12.816 12.481 12.938 12.574 12.254 12.175 11.946 12.901 12.419 13.366 12.459 12.364 12.497 12.383 12.541 12.451 12.393 12.123 12.61 12.421 12.221 12.461 12.317 12.425 12.882 11.913 12.506 12.294 12.067 11.934 11.824 12.187 11.996 12.017 12.015 12.197 12.398 11.922 11.861 12.816 12.364 12.03 12.038 12.469 12.605 12.701 12.306 11.959 12.38 12.207 12.336 11.845 12.344 11.964 12.359 12.947 12.758 12.179 12.559 12.018 11.91 11.794 11.933 11.992 12.082 12.351 12.17 12.105 12.639 11.89 11.953 12.191 12.327 12.36 12.16 13.0 12.048 12.15 11.968 12.122 12.074 13.053 12.701 11.91 12.92 12.353 11.896 12.29 12.352 12.443 12.065 13.212 13.358 12.04 12.666 12.092 12.654 12.69 12.107 12.084 11.982 12.329 11.854 12.278 12.459 12.39 12.869 12.082 12.175 12.463 11.915 12.111 12.292 12.673 12.04 13.108 12.299 12.745 12.561 12.792 12.678 12.407 11.726 11.952 12.068 12.635 12.322 11.808 12.691 11.905 11.949 12.217 11.86 11.745 12.087 11.966 12.068 12.355 12.342 13.377 12.471 11.78 12.278 12.222 12.769 12.914 12.59 12.304 12.006 12.402 12.559 12.392 12.686 12.371 12.007 12.381 12.523 13.215 12.792 12.366 12.327 12.258 12.215 12.139 12.601 12.316 12.635 12.016 12.103 239.0168107_MZ L-Cystine Un 1.0 None None None None C6H12N2O4S2 None None None 12.205 12.78 12.326 12.373 12.503 12.319 12.72 12.774 12.483 12.241 12.56 12.257 12.732 12.832 12.39 12.783 12.395 12.322 12.451 12.041 12.723 12.296 12.145 12.05 12.244 12.642 12.279 12.15 12.372 12.567 12.168 12.2 12.4 12.328 12.554 12.201 12.351 12.294 12.507 12.749 12.399 12.494 12.502 12.748 12.233 12.186 12.132 12.708 12.603 12.24 12.397 12.306 11.739 12.475 12.363 12.583 12.478 12.521 12.271 12.705 12.532 12.345 12.101 12.503 12.554 12.396 12.521 12.678 12.308 12.324 12.288 12.151 12.087 12.23 12.0 12.459 11.985 12.16 12.302 12.285 12.885 12.61 12.313 12.224 12.171 12.492 12.634 12.42 12.289 12.203 12.675 12.405 12.388 12.368 12.155 12.494 12.448 11.927 12.656 12.077 12.654 12.167 12.329 13.142 12.24 12.326 12.284 12.726 12.342 12.457 12.279 12.143 12.602 12.225 12.653 12.384 12.162 11.915 12.347 12.732 12.405 12.099 12.619 12.426 12.047 12.627 13.162 11.677 11.937 12.143 12.341 12.427 12.081 12.65 12.893 12.427 12.657 12.768 12.541 12.068 12.698 12.677 12.008 12.255 12.222 12.004 12.376 12.321 12.238 12.451 12.529 12.51 12.425 12.281 12.335 12.28 12.692 12.294 12.371 12.441 12.562 12.487 12.871 12.791 12.16 12.322 12.386 12.27 12.073 12.487 12.664 12.934 12.66 12.443 12.481 12.396 12.003 12.412 12.497 12.444 12.523 12.086 12.206 12.083 12.388 11.971 12.167 12.716 12.579 12.549 12.322 12.357 12.519 12.457 12.48 12.541 12.174 12.409 12.399 12.374 12.441 12.456 12.702 12.676 12.285 12.62 12.512 12.637 12.278 12.291 12.546 12.686 12.462 12.523 12.113 12.399 12.289 12.829 12.362 12.452 12.708 12.736 12.487 12.141 12.418 12.618 12.703 12.539 12.152 11.808 12.325 12.046 12.603 11.953 12.343 11.841 12.339 12.31 12.713 12.471 12.501 12.436 12.556 12.451 12.323 12.236 12.392 12.603 12.282 12.602 12.672 12.853 12.202 12.824 12.597 12.166 12.22 12.4 12.227 12.36 12.522 12.09 12.396 12.091 12.453 12.404 12.305 12.424 12.628 12.289 12.644 12.241 12.493 12.286 12.28 12.174 12.667 12.717 12.494 12.408 12.347 12.744 12.449 12.325 12.518 12.768 12.519 12.394 12.323 12.411 12.628 12.2 12.462 12.592 12.802 12.51 12.668 13.003 12.618 12.399 12.511 12.25 12.153 12.42 12.478 12.321 12.511 12.245 12.138 12.586 12.833 12.51 12.545 12.663 12.469 12.632 12.577 12.953 12.532 12.57 12.665 12.518 12.482 12.259 12.314 12.375 12.687 12.588 12.342 12.139 12.986 12.733 12.17 12.26 12.194 11.988 12.65 12.177 12.392 12.576 12.229 12.342 12.364 12.12 12.676 12.351 12.622 12.338 12.551 12.448 12.635 12.251 12.318 12.24 12.279 12.289 12.428 12.438 12.486 12.581 12.417 12.445 12.123 12.432 12.606 12.535 12.459 12.384 12.443 12.401 12.152 12.499 12.27 12.346 12.428 12.02 12.142 12.588 12.343 12.5 12.593 12.473 12.442 12.766 12.306 12.042 12.711 12.726 12.268 12.189 12.37 12.082 12.375 12.535 12.535 12.341 12.746 12.562 13.048 12.66 12.486 12.202 12.355 12.468 12.608 12.381 12.578 12.76 12.832 12.311 12.394 12.695 12.523 12.474 12.395 12.775 12.838 12.857 12.872 12.778 12.661 11.966 12.276 12.266 12.505 12.561 12.607 12.521 12.156 12.16 12.479 12.012 12.555 12.541 12.442 12.604 11.833 11.807 12.251 12.273 12.276 12.348 12.088 12.149 12.335 12.284 12.626 12.343 12.451 12.329 12.396 12.398 12.389 12.682 12.281 13.039 12.46 12.339 12.231 12.793 12.462 12.314 12.051 12.148 12.728 12.561 12.479 12.1 12.484 12.023 12.72 12.541 12.532 12.541 12.032 12.111 12.7 12.056 12.265 12.374 12.552 12.641 12.937 12.279 12.392 12.478 12.435 12.423 12.238 12.653 12.416 12.353 12.25 12.088 12.182 12.69 12.754 12.705 12.654 12.588 12.123 12.171 12.218 12.411 12.263 12.485 12.499 12.376 12.482 12.535 12.222 12.303 12.154 12.384 12.26 12.665 12.014 12.538 12.003 12.568 12.385 12.339 12.687 12.594 12.534 12.637 12.644 12.255 12.134 12.645 12.554 11.734 12.192 12.521 12.592 12.396 12.719 12.547 12.408 12.538 12.657 12.783 12.308 12.408 12.645 12.389 12.382 12.63 12.311 12.872 12.311 12.388 12.608 12.439 12.452 12.631 12.754 12.269 12.611 12.3 12.494 12.526 12.296 12.605 12.251 12.224 13.452 12.568 12.458 12.44 12.897 11.78 12.404 12.679 12.483 12.338 12.516 12.566 12.035 12.024 12.263 12.953 12.601 12.682 12.248 12.609 12.684 12.139 12.885 12.54 12.329 12.715 12.83 12.68 12.271 12.974 12.65 12.778 12.72 12.641 12.443 12.374 12.382 12.299 12.425 12.069 12.694 12.648 239.1150588_MZ Anserine Un 1.0 None None None None This dipeptide is normally absent from human tissues and body fluids, and its appearance there is an artifact of diet (Proc Soc Pediatr Res 134, 1967.) and serum carnosinase deficiency. (OMIM 212200) Anserine is present in the skeletal muscle of birds and certain species of mammals, notably the rabbit, rat, and whale, contains anserine. (Proc Soc Pediatr Res 134, 1967) The methyl group of anserine is added to carnosine by the enzyme S-adenosylmethionine: carnosine N-methyltransferase. (J Biol Chem 237:1207, 1962.). C10H16N4O3, Homocarnosine, Balenine None None None 11.394 11.5 10.901 11.528 12.292 11.092 11.367 11.221 11.531 11.187 12.146 12.425 12.026 12.016 11.564 11.577 11.514 11.501 11.569 12.141 11.91 11.831 11.677 11.497 11.532 11.887 11.123 11.344 11.423 11.393 12.473 11.387 11.923 12.375 11.282 12.07 11.53 11.991 11.73 11.071 11.857 11.37 11.281 12.731 12.121 12.407 11.25 11.91 12.073 11.967 11.407 11.472 11.785 12.234 11.313 11.742 11.814 11.676 12.357 11.455 12.629 11.834 11.457 11.152 11.248 11.419 11.684 11.406 11.148 11.545 11.024 12.45 11.962 10.981 11.637 11.3 12.082 11.773 11.829 11.434 11.382 11.452 11.441 12.449 11.244 11.52 11.516 11.307 11.688 11.686 11.961 12.331 11.352 11.473 10.98 12.089 11.471 13.143 12.531 11.547 11.397 11.264 12.067 11.338 11.694 11.298 11.695 11.881 11.62 11.803 11.485 11.399 11.499 11.254 11.614 11.34 11.624 11.517 11.647 11.375 11.863 11.714 11.316 11.768 11.723 11.342 11.802 11.708 11.838 10.908 11.346 11.436 11.323 11.17 11.385 10.978 11.367 11.659 11.377 11.684 11.589 11.525 11.156 11.692 12.053 12.372 11.542 11.471 12.277 11.627 11.655 11.359 11.62 11.761 11.425 11.792 11.707 11.58 11.504 11.408 11.747 11.664 11.638 12.004 12.092 12.579 11.527 11.677 11.711 11.742 11.772 11.312 11.492 12.493 11.891 11.778 11.577 11.148 11.562 11.782 12.285 11.303 11.277 11.268 12.164 12.691 11.538 11.607 11.825 12.29 11.704 11.86 11.804 11.296 11.173 11.157 11.87 11.864 11.944 11.547 11.354 12.146 11.227 11.741 11.467 11.084 12.528 11.921 11.813 12.107 11.704 11.675 11.875 11.604 10.976 11.133 11.611 11.134 11.163 10.991 11.615 11.833 11.907 11.319 11.937 11.801 11.598 12.011 11.807 11.849 11.509 11.012 11.734 12.394 11.725 11.502 11.898 11.643 11.538 11.611 12.12 11.598 11.444 11.638 11.509 11.563 11.448 11.29 11.426 11.838 11.528 12.031 13.178 12.234 11.312 11.715 12.632 11.211 11.096 12.143 11.567 11.436 12.397 11.722 11.361 12.031 11.67 11.579 11.274 12.848 11.818 11.75 12.302 11.54 12.112 11.217 11.435 11.728 11.743 12.218 12.312 11.347 11.831 11.898 12.184 11.165 11.037 11.337 11.254 11.101 11.154 11.648 11.202 11.339 11.407 12.375 11.278 11.931 11.799 12.68 11.172 11.192 11.37 11.228 11.038 11.074 11.394 11.897 11.078 11.947 11.572 11.117 11.4 11.246 11.42 11.043 11.073 11.442 12.033 11.124 11.653 11.92 12.038 11.47 11.366 11.569 11.468 11.589 12.681 11.862 11.232 11.814 11.202 11.193 11.787 12.241 11.984 11.513 11.311 11.788 11.494 11.416 11.556 12.453 12.378 11.939 12.605 11.597 11.359 10.984 11.431 11.313 11.353 11.952 11.748 12.888 11.62 11.201 11.205 11.556 12.181 12.118 11.68 11.424 11.476 11.176 11.54 11.583 11.568 11.277 11.567 11.493 11.504 11.555 11.552 12.234 11.414 12.107 11.611 11.834 11.9 11.868 12.395 11.854 11.45 11.295 11.846 11.845 11.597 11.18 11.591 11.325 11.658 11.195 11.859 11.068 11.616 11.38 11.761 11.475 11.688 11.712 11.217 12.108 11.195 12.395 11.657 11.677 11.924 11.399 11.317 11.105 11.296 11.481 10.939 11.371 12.414 11.221 11.349 11.392 11.345 11.922 13.32 11.022 11.389 11.223 11.254 11.46 11.375 11.549 12.933 12.533 11.548 11.866 11.666 11.878 11.672 11.154 11.334 11.235 10.92 11.122 11.021 11.454 11.276 10.962 11.045 11.273 11.439 11.273 11.06 10.897 11.409 11.408 11.637 11.38 11.515 11.336 12.183 11.543 11.367 11.182 11.692 11.733 11.212 11.787 11.818 11.558 11.606 10.993 11.108 11.409 11.412 11.74 11.851 12.026 11.326 12.658 12.252 11.28 11.218 11.89 11.47 12.021 11.895 11.596 11.722 12.069 11.979 11.466 11.506 12.542 11.389 11.575 11.538 12.056 11.584 12.137 11.974 11.876 11.363 12.296 11.3 11.233 11.392 11.216 11.496 11.756 11.895 11.851 13.011 12.582 11.415 11.56 11.32 11.98 11.479 11.193 11.179 12.748 11.196 12.13 11.684 11.348 10.76 11.311 12.273 11.93 10.934 11.542 12.163 11.322 11.757 11.294 11.163 11.544 11.276 11.464 11.937 11.788 11.305 11.651 11.583 11.805 12.469 11.524 11.391 11.776 11.18 12.151 11.666 11.332 11.442 11.507 11.675 11.476 11.985 11.429 11.491 11.201 12.954 12.036 12.322 12.072 12.342 12.217 12.007 12.601 11.607 12.255 11.568 11.663 12.555 11.606 11.604 11.515 11.612 11.627 11.539 12.185 11.616 11.408 11.277 11.886 11.914 11.594 12.093 11.717 12.117 11.945 11.517 11.899 12.258 12.295 12.097 11.372 11.723 11.676 12.194 11.552 12.462 11.921 12.159 12.275 12.319 11.842 11.237 12.469 259.2430367_MZ Palmitaldehyde Un 1.0 None None None None Palmitaldehyde is an intermediate in the metabolism of Glycosphingolipid. It is a substrate for Sphingosine-1-phosphate lyase 1. C16H32O None None None 10.242 9.96 10.041 10.222 10.286 10.868 10.823 10.537 10.404 11.251 10.109 10.441 10.398 10.213 10.16 10.118 10.033 10.802 10.228 9.805 11.429 10.071 10.546 10.161 10.534 10.119 10.142 10.293 10.459 10.341 10.187 10.208 10.595 10.503 10.563 10.922 10.39 10.399 10.467 10.577 11.291 10.847 10.526 10.178 9.84 10.08 10.638 9.959 10.407 9.91 9.881 10.271 12.23 10.317 10.404 10.574 10.599 10.627 10.395 10.512 10.369 10.212 10.514 10.395 10.639 10.48 10.296 10.444 10.329 10.438 10.749 10.614 10.682 10.983 9.794 10.398 10.54 10.867 10.493 10.456 10.493 10.447 10.37 10.248 10.733 10.743 10.294 10.448 10.878 10.548 10.139 10.322 10.403 9.968 10.111 10.52 10.57 10.347 10.524 10.422 11.115 10.774 10.539 10.42 10.751 10.687 10.536 10.531 10.58 10.356 9.804 9.951 10.489 10.325 10.251 10.545 10.513 10.641 10.903 10.22 10.776 10.594 10.546 9.94 10.811 9.811 9.8 11.534 10.428 10.502 10.496 10.46 10.489 10.083 10.51 10.433 10.514 10.617 10.557 10.795 10.347 10.332 10.593 10.405 10.653 10.408 9.896 10.456 9.977 10.781 10.56 10.706 10.372 10.419 10.743 10.643 10.299 10.308 10.283 10.225 10.49 10.326 10.049 10.178 10.684 10.709 10.232 10.484 11.075 10.426 10.35 10.298 10.467 10.783 9.87 10.317 10.001 10.211 10.318 10.838 10.455 10.162 10.078 10.673 10.422 10.627 10.404 10.07 10.422 10.296 10.156 10.202 9.986 10.317 10.536 10.227 10.595 10.25 10.836 10.889 10.275 10.325 10.503 10.066 10.568 10.675 10.224 10.433 10.802 10.632 10.259 10.167 10.704 10.67 10.454 10.25 10.072 10.392 10.127 10.258 9.837 9.77 10.498 10.828 10.69 10.356 9.946 10.084 10.669 11.386 10.183 10.91 10.276 11.051 10.512 12.364 11.072 10.582 10.395 10.638 10.35 10.082 10.386 10.192 10.304 10.249 10.809 10.315 10.497 10.613 10.138 10.324 10.711 10.3 10.251 10.506 10.35 10.838 10.639 10.61 10.099 10.629 10.314 11.285 11.047 10.56 10.263 10.344 10.549 10.061 10.468 10.106 10.613 10.106 10.174 11.083 10.448 10.121 10.272 10.292 10.267 10.348 10.388 10.495 10.441 10.671 10.408 10.164 10.423 10.611 10.259 9.779 10.447 10.307 10.415 10.09 10.564 10.228 10.37 10.311 10.351 11.02 10.689 10.052 10.167 10.248 10.316 10.122 10.309 10.538 10.332 10.179 10.559 10.574 10.688 9.989 10.078 10.235 10.638 10.221 10.517 10.262 11.506 10.333 10.65 10.623 10.42 10.657 10.932 10.108 10.52 10.399 10.819 10.487 10.233 10.366 10.154 10.828 10.533 10.285 10.276 10.363 10.456 10.191 10.054 10.52 10.358 10.046 9.94 10.258 10.342 10.236 10.642 10.109 10.956 10.705 10.068 10.434 10.561 10.339 10.06 10.085 10.363 10.527 9.891 10.532 9.909 11.41 10.534 10.6 10.13 10.843 10.165 10.042 10.132 11.355 10.407 10.248 10.11 9.598 11.066 10.56 10.547 10.524 10.149 10.971 10.112 10.389 10.262 10.967 10.673 11.211 9.903 10.279 10.828 10.75 9.976 10.243 10.332 10.307 10.928 10.191 10.814 10.811 11.312 10.539 10.288 10.451 10.455 10.034 10.752 10.176 10.84 10.401 10.348 10.152 10.389 10.246 10.325 10.487 10.343 10.736 10.415 10.662 10.049 10.178 10.686 11.037 10.84 10.693 10.292 10.966 10.081 9.894 10.245 10.215 11.531 10.322 10.251 10.775 10.448 10.517 10.354 10.809 10.311 10.409 10.447 10.314 10.11 10.685 10.345 10.443 10.366 10.618 10.212 10.342 10.156 10.148 10.326 10.349 10.37 10.343 10.502 10.489 10.063 10.371 10.162 9.941 10.485 10.381 10.671 10.544 10.595 10.51 10.427 10.151 10.297 10.185 10.288 10.17 10.378 10.703 10.525 10.384 10.411 10.598 10.12 10.737 9.975 10.347 10.34 10.557 10.784 10.782 10.754 10.418 10.537 10.689 10.532 10.438 10.419 10.672 10.446 11.529 10.383 10.526 10.191 9.635 10.319 10.395 9.936 10.109 10.001 10.533 10.169 10.076 10.597 10.33 10.074 10.24 10.226 10.453 10.246 10.392 10.112 10.068 10.213 10.159 10.146 10.553 10.174 12.03 10.186 10.118 10.213 10.056 10.4 10.461 10.452 10.658 10.2 10.524 10.254 10.087 10.195 10.28 10.474 10.122 10.177 10.048 10.624 10.501 10.504 10.338 10.072 9.804 10.413 10.6 10.277 10.51 10.14 10.609 10.132 10.542 10.618 10.009 11.047 10.498 10.283 10.476 10.717 10.597 10.238 10.559 10.683 10.526 10.673 10.23 9.979 10.512 10.021 10.264 10.54 10.42 10.285 11.048 10.292 10.54 10.122 10.11 10.29 10.227 10.32 9.961 9.929 10.546 9.975 9.855 10.103 10.466 10.371 10.261 10.327 10.164 9.904 10.887 10.398 10.294 243.0620509_MZ Uridine Un 1.0 None None None None Uridine is a molecule (known as a nucleoside) that is formed when uracil is attached to a ribose ring (also known as a ribofuranose) via a b-N1-glycosidic bond. (Wikipedia). C9H12N2O6, Pseudouridine None None None 16.321 15.614 15.744 15.926 15.771 15.085 16.427 15.818 15.759 15.266 15.625 16.361 15.819 16.06 15.954 16.516 16.09 15.665 15.856 16.464 16.094 16.26 16.311 15.883 15.732 16.043 15.941 15.851 15.996 15.621 15.479 15.45 15.275 15.423 15.653 15.366 15.71 16.435 15.981 16.213 15.793 16.026 15.393 16.068 15.419 15.367 15.424 15.831 16.148 16.286 15.934 15.57 15.509 16.067 15.216 16.473 16.261 15.823 15.908 16.01 15.836 15.495 15.654 16.307 16.058 15.72 16.153 16.009 15.574 16.192 16.553 15.563 15.466 15.689 16.016 15.724 15.069 15.503 15.153 15.262 16.431 16.098 16.509 15.928 16.084 15.514 16.319 15.928 16.175 16.086 16.364 16.178 16.132 15.682 15.598 15.897 15.382 15.389 15.993 15.829 15.933 15.67 16.229 16.761 15.473 15.286 15.047 16.304 15.881 16.305 15.221 14.875 16.292 15.74 16.477 15.964 16.152 16.073 16.156 16.505 16.191 15.945 16.463 16.324 15.733 16.26 15.979 14.968 15.352 16.403 16.082 15.586 16.242 16.296 15.915 16.135 15.563 16.283 16.448 15.632 15.71 15.878 16.477 15.641 16.363 15.737 15.68 15.768 15.935 16.379 15.605 15.861 15.809 16.021 15.742 16.262 15.541 15.195 16.167 16.028 15.904 16.033 15.446 15.082 15.777 15.707 16.194 15.693 15.264 15.331 16.162 15.907 16.046 16.157 15.852 16.192 15.679 15.508 15.624 15.771 15.681 16.206 15.948 16.223 16.339 15.579 15.573 15.921 16.043 16.064 15.519 15.224 15.87 16.072 16.129 15.981 15.607 15.895 15.885 15.991 16.113 15.987 15.978 16.121 15.912 15.718 15.718 15.797 15.904 15.232 15.927 16.069 15.504 15.525 15.301 16.005 15.673 16.433 15.555 16.138 15.446 15.862 16.917 15.161 15.945 16.14 15.748 15.617 15.742 15.869 16.045 15.852 15.867 15.756 15.641 16.247 15.597 15.287 15.943 15.905 15.611 16.376 15.927 15.706 15.997 16.02 16.286 15.701 15.71 16.194 16.179 16.088 15.871 15.815 16.071 15.402 15.315 15.95 15.497 15.684 16.01 15.553 15.971 15.75 15.92 15.567 16.144 16.375 16.504 15.677 16.226 16.095 15.845 15.692 16.452 16.189 16.222 16.146 15.827 15.822 16.241 15.867 15.8 16.963 16.132 16.043 16.033 15.775 15.872 16.264 16.603 15.467 15.436 16.379 15.873 16.041 15.813 15.568 15.594 15.848 17.295 16.285 16.287 15.822 15.991 15.846 15.667 15.851 15.61 16.462 15.912 16.122 15.916 16.125 15.706 16.154 16.187 16.447 16.222 16.091 15.774 16.146 15.577 15.796 15.758 15.985 16.168 15.664 15.71 16.004 16.076 16.232 15.626 15.885 15.215 15.658 16.353 16.255 15.762 16.218 16.294 15.706 15.294 15.502 15.905 15.912 16.001 15.984 16.351 16.082 15.352 15.64 15.584 15.664 15.584 15.73 15.915 16.236 15.631 16.018 16.517 15.722 16.184 15.657 15.54 16.27 16.378 16.225 15.557 15.299 16.222 15.276 15.108 15.489 16.329 15.737 15.542 15.921 15.375 15.578 16.0 16.205 15.747 16.12 15.448 15.908 16.056 15.764 15.466 15.554 16.44 15.61 16.304 15.814 15.94 15.702 16.287 15.876 16.488 15.808 16.045 15.546 15.534 16.172 16.016 16.105 16.033 15.995 15.87 15.831 16.904 16.219 15.86 16.309 16.197 15.997 16.393 16.27 15.601 16.306 16.043 15.482 15.226 15.794 15.545 15.187 15.621 15.829 16.055 16.095 15.283 15.866 15.275 16.157 15.413 15.666 15.38 15.417 15.652 15.642 15.701 16.412 15.581 15.389 16.624 15.553 16.011 16.083 16.335 15.643 15.665 16.802 16.181 16.326 16.374 16.418 16.331 16.322 15.398 15.684 16.466 16.056 16.122 16.45 15.639 16.332 16.563 15.841 16.082 16.05 16.047 15.802 16.341 16.527 15.51 16.126 16.141 16.507 16.719 16.479 16.019 15.936 16.161 15.987 16.229 15.628 15.807 15.214 15.518 16.231 15.669 15.826 15.957 15.544 15.452 15.632 15.562 15.341 15.887 15.957 15.846 15.691 16.147 16.232 15.885 15.719 15.617 15.505 15.752 16.049 16.295 16.108 15.781 16.045 15.656 16.637 15.534 15.674 15.593 16.275 15.875 16.511 16.222 15.758 15.891 15.644 16.064 15.459 16.145 15.495 15.602 15.895 15.98 15.886 15.793 16.202 16.562 15.95 15.624 15.252 16.215 15.316 15.28 16.162 16.777 15.932 15.879 15.994 15.925 16.727 16.449 16.111 15.544 15.753 15.773 16.003 15.866 15.343 16.479 16.444 15.926 16.067 16.272 15.826 15.784 15.432 16.117 15.035 14.768 15.518 15.353 15.884 15.877 15.693 15.426 15.286 15.568 15.956 16.033 15.434 15.284 15.52 15.953 15.656 15.327 15.533 15.736 15.298 15.979 15.385 15.535 16.27 15.919 15.745 15.669 15.593 15.693 15.445 15.728 16.178 15.905 15.594 15.433 16.007 15.808 15.821 16.256 15.586 246.0979813_MZ Malonylcarnitine Un 1.0 None None None None Malonylcarnitine is a metabolite that accumulates with specific disruption of fatty-acid oxidation caused by impaired entry of long-chain acylcarnitine esters into the mitochondria and failure of the mitochondrial respiratory chain at complex 11 and malonyl-CoA decarboxylase (EC 4.1.1.9) deficiency (OMIM 248360). Malonylcarnitine has also been found to accumulate in some newborns with medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) deficiency (OMIM 201450). (PMID 11558490, 15303003, 12651823). C10H17NO6 None None None 11.382 11.115 10.93 11.427 11.415 11.42 11.062 11.059 11.362 11.956 11.385 11.073 11.127 11.169 11.283 11.207 11.282 11.403 11.342 11.432 11.283 11.381 11.439 11.881 11.229 11.333 11.344 11.313 10.969 11.302 11.027 10.973 11.369 11.038 11.275 11.138 10.978 11.107 11.21 11.215 10.871 10.966 11.191 11.166 11.909 11.283 11.139 11.253 11.234 11.081 11.195 11.298 11.203 10.958 11.354 11.372 10.815 11.416 11.111 11.037 11.284 11.006 11.218 10.997 10.965 11.152 11.216 11.359 11.273 10.907 11.081 11.103 11.072 11.126 11.511 11.256 11.2 11.56 11.198 11.345 11.617 11.197 11.242 11.419 11.563 11.221 11.316 11.431 11.2 11.319 11.627 11.553 11.539 11.266 11.413 11.437 11.284 11.436 11.329 11.393 11.364 11.21 11.253 10.983 11.457 10.993 11.087 11.458 11.207 11.401 11.228 12.213 12.07 11.657 11.533 11.572 11.337 10.991 11.661 11.465 11.507 11.524 11.326 11.375 11.322 11.414 11.317 11.083 11.186 11.266 11.191 11.209 11.1 11.245 11.078 11.023 11.194 11.293 11.331 11.097 11.336 11.276 11.604 11.181 11.582 11.501 11.429 11.596 11.379 11.518 11.442 11.644 11.418 11.378 11.337 11.771 11.134 11.258 11.305 10.939 11.45 11.333 11.314 11.572 11.707 11.696 11.491 11.384 11.423 11.224 11.287 11.387 11.297 11.294 11.183 11.256 11.186 11.683 11.64 11.475 11.191 11.356 11.242 10.906 11.524 11.701 11.197 11.357 11.467 11.255 10.887 11.313 11.77 10.971 11.547 11.515 11.936 11.622 12.115 12.042 11.207 11.514 11.337 11.406 11.538 11.676 11.627 11.573 11.432 11.28 12.002 11.695 11.61 11.538 11.144 11.284 11.538 11.354 11.258 11.096 11.821 11.823 11.131 11.239 11.671 11.335 11.697 11.588 11.626 11.297 11.57 11.342 11.111 10.972 10.945 11.004 11.513 11.42 11.149 11.283 11.039 11.092 11.549 11.874 11.413 11.451 11.112 11.298 11.455 11.467 11.606 11.646 11.849 13.708 11.434 11.284 11.12 11.093 11.449 11.24 11.549 11.225 10.97 10.88 11.107 11.296 11.3 11.026 11.066 11.226 11.215 11.026 11.124 11.022 11.056 11.173 10.875 11.245 11.014 11.599 11.588 11.244 11.523 11.59 11.639 11.304 11.071 11.114 11.038 10.914 10.676 11.408 11.371 11.037 11.492 11.247 11.229 11.615 11.593 11.959 11.553 11.287 11.736 10.911 11.025 11.242 11.45 11.042 11.189 11.342 11.181 11.381 11.552 11.242 11.367 11.318 11.464 11.326 11.471 11.312 11.017 11.275 11.214 11.681 11.636 11.324 10.969 11.273 11.125 11.244 11.335 11.217 11.206 11.213 11.365 11.284 11.355 11.214 11.0 11.058 11.161 11.262 10.914 10.939 11.02 11.016 11.228 11.48 11.461 10.912 11.131 11.001 10.921 11.236 11.601 11.061 11.373 11.227 11.589 11.374 11.208 10.938 10.876 11.397 11.423 11.407 11.213 11.29 11.515 11.141 11.08 11.298 10.998 11.309 11.213 10.844 11.03 11.276 11.079 10.889 11.113 11.253 11.081 11.48 11.604 11.029 11.335 11.269 11.378 11.229 11.588 11.423 12.202 11.464 11.3 11.19 11.484 11.578 11.225 11.453 11.368 10.963 11.12 11.72 11.096 11.577 11.892 11.95 11.55 11.083 11.345 11.058 11.082 11.532 11.751 11.115 11.043 11.24 11.648 11.234 11.182 11.114 11.064 11.191 11.284 11.392 12.013 11.828 11.13 11.541 11.237 11.065 12.367 11.854 11.897 11.035 11.304 11.531 11.641 11.396 11.448 11.413 10.928 10.972 12.058 11.144 11.163 11.315 11.205 11.106 11.075 10.963 11.18 11.184 11.196 11.316 11.952 11.729 11.689 11.37 11.725 11.773 11.329 11.874 11.169 11.08 11.152 11.923 11.151 11.557 11.035 11.366 11.157 11.184 11.626 11.412 10.941 11.838 11.665 12.133 11.179 11.389 11.411 11.255 11.141 11.692 11.333 10.789 11.246 11.156 11.136 10.928 10.852 11.331 11.116 11.45 11.3 11.466 11.207 11.448 11.422 11.443 11.298 11.683 11.502 11.182 11.3 11.228 11.076 11.259 11.15 11.298 11.373 11.349 11.17 10.945 10.995 11.264 10.945 11.146 11.335 11.292 11.322 11.385 11.125 11.097 11.16 11.539 11.229 11.344 11.554 11.381 11.06 11.327 11.027 11.845 12.069 11.056 11.289 11.226 11.119 11.102 11.134 11.607 10.985 11.168 11.082 11.083 11.204 11.076 11.54 11.57 11.451 11.257 11.515 11.323 11.335 11.34 11.581 11.71 12.932 11.418 11.207 11.621 11.5 12.087 11.481 11.352 11.454 10.931 11.407 11.36 11.107 10.907 11.001 11.684 11.708 11.214 11.418 11.227 11.494 11.015 10.932 11.293 12.353 11.266 11.356 11.485 11.518 11.322 11.128 11.058 11.408 11.551 11.317 11.551 11.005 11.012 11.135 11.254 11.103 11.446 11.373 13.517 13.472 11.629 11.018 11.241 249.1134579_MZ Ubiquinone Q1 Un 1.0 None None None None Ubiquinone-1 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-1 has just 1 isoprene unit. Normally in humans it has 10. Ubiquinone-1 is an intermediate in the synthesis of Ubiquionone 10, which is also called Coenzyme Q (CoQ). CoQ is found in the membranes of endoplasmic reticulum, peroxisomes, lysosomes, vesicles and notably the inner membrane of the mitochondrion where it is an important part of the electron transport chain; there it passes reducing equivalents to acceptors such as Coenzyme Q : cytochrome c - oxidoreductase. CoQ is also essential in the formation of the apoptosome along with other adapter proteins. The loss of trophic factors activates pro-apoptotic enzymes, causing the breakdown of mitochondria. Because of its ability to transfer electrons and therefore act as an antioxidant, Coenzyme Q has become a valued dietary supplement. CoQ10 has been widely used for the treatment of heart disease (especially heart failure), gum diseases, and also breast cancer. The benzoquinone portion of Coenzyme Q10 is synthesized from amino acids, while the isoprene sidechain is synthesized from acetyl CoA through the mevalonate pathway. The mevalonate pathway is used for the first steps of cholesterol biosynthesis. C14H18O4 None None None 11.081 11.209 11.822 11.104 11.525 11.052 10.929 10.859 10.802 11.807 11.032 11.099 10.99 10.779 11.587 10.972 11.606 11.678 11.721 11.949 11.111 11.621 11.022 11.791 11.759 11.715 11.966 10.745 11.763 11.557 11.647 11.929 11.368 11.704 11.528 10.861 11.083 10.957 11.046 10.984 11.104 10.788 11.055 10.88 12.073 11.732 11.853 11.847 11.757 11.479 11.623 11.772 11.41 11.785 11.142 11.624 10.903 11.015 11.092 10.945 11.062 11.31 11.059 11.361 11.193 11.489 11.518 10.947 11.311 10.919 10.824 11.428 11.337 11.506 11.585 11.633 11.511 12.031 10.935 12.031 10.705 11.507 12.055 11.455 11.588 11.506 11.371 11.799 11.231 11.346 11.887 11.718 11.33 11.38 11.302 11.761 11.58 11.457 11.275 11.002 11.069 11.123 11.164 10.844 11.038 11.11 11.09 11.139 11.094 10.958 11.448 11.388 11.301 11.856 10.832 11.334 11.867 10.807 11.265 11.116 11.249 11.046 11.058 11.37 11.196 11.626 11.421 11.948 11.746 12.163 11.619 11.674 12.35 11.129 10.821 11.668 10.734 12.045 11.397 11.212 11.707 10.869 11.691 11.102 11.644 11.455 11.329 11.943 11.585 11.173 11.342 11.446 10.954 10.836 11.307 11.349 11.076 11.107 11.309 11.563 10.971 11.376 10.903 11.186 11.242 11.576 12.327 11.45 11.417 11.695 11.543 10.959 11.31 10.96 11.785 11.205 11.856 11.682 10.957 10.841 11.725 11.372 11.547 11.873 11.311 10.993 11.643 11.143 11.033 10.951 11.122 11.042 11.398 11.368 11.385 11.279 11.686 11.293 11.941 11.641 10.875 10.973 11.006 11.575 11.282 10.991 11.171 11.707 11.109 11.522 11.237 11.057 11.01 11.592 11.684 11.266 11.924 11.287 10.668 10.997 11.957 11.599 11.68 11.595 11.156 11.21 11.11 11.06 11.755 11.435 11.932 11.377 11.512 11.515 11.31 10.905 10.979 11.227 11.563 10.836 11.677 11.118 11.367 11.624 11.447 11.046 11.033 11.112 11.013 11.006 11.04 11.499 11.113 11.525 10.862 11.892 12.145 11.61 11.729 11.504 11.598 11.549 10.646 10.934 11.274 11.079 11.274 11.551 10.741 11.423 11.746 11.277 10.924 11.446 11.65 11.296 10.886 10.997 11.243 11.283 10.968 11.377 11.48 11.633 11.55 11.042 11.228 11.504 11.796 11.737 11.409 11.401 11.472 11.304 11.538 11.279 11.085 11.089 11.245 10.912 11.846 11.34 11.348 11.571 11.079 11.582 11.619 11.439 11.899 11.351 11.121 11.484 11.32 10.954 10.83 10.989 11.069 11.263 11.079 11.148 10.8 10.894 11.136 11.222 11.226 11.111 11.326 10.984 10.674 12.613 11.139 11.082 11.392 11.787 11.311 11.947 11.185 11.282 11.423 11.434 11.49 11.429 11.124 11.496 11.591 11.334 10.752 11.685 11.044 11.167 11.221 11.447 11.039 10.923 11.042 11.174 10.963 10.965 11.3 11.346 11.457 11.307 11.253 11.475 11.391 10.906 11.653 10.8 11.023 10.931 11.682 10.97 11.169 11.109 11.182 11.616 11.105 11.711 11.538 11.692 11.37 11.259 10.883 11.835 11.11 11.431 11.757 11.404 10.932 11.29 11.553 11.248 11.671 11.06 11.082 11.036 11.471 10.915 11.003 10.941 10.995 10.998 11.456 11.097 11.228 11.106 11.722 11.117 10.754 11.8 11.124 11.624 11.445 11.349 11.229 10.845 11.227 11.07 11.057 10.878 10.739 11.229 11.321 11.083 11.555 11.37 10.873 11.009 11.573 11.539 10.786 11.006 10.814 11.157 10.877 10.972 11.397 11.347 10.894 11.071 11.411 11.709 11.533 11.311 11.617 11.094 10.716 11.359 12.254 11.411 11.228 11.666 11.308 10.877 11.445 11.363 10.767 12.005 11.436 11.075 11.064 11.655 11.67 11.908 11.247 11.503 11.189 11.577 10.931 11.091 11.043 11.104 11.281 11.25 11.141 11.046 11.453 11.327 12.183 11.688 11.245 10.745 11.9 10.865 10.925 11.093 10.875 11.946 11.633 10.956 11.292 11.424 11.334 11.567 11.868 11.56 11.387 11.082 11.317 10.747 11.236 11.253 11.943 11.323 11.139 11.151 11.5 11.867 11.211 11.027 11.497 11.496 11.079 11.431 11.291 11.455 11.481 11.625 11.741 11.535 11.584 11.586 11.705 10.72 11.455 11.43 11.461 10.901 11.647 10.9 11.067 11.784 11.493 11.251 11.414 11.594 11.596 11.199 10.923 10.904 11.02 10.904 11.143 11.623 11.742 11.81 11.728 11.612 11.232 11.484 11.42 11.818 11.266 11.263 11.961 11.307 11.204 11.205 11.759 11.648 11.752 11.13 11.543 11.402 11.143 11.354 11.267 11.593 11.596 11.212 11.045 11.586 11.293 10.849 10.723 11.454 11.323 11.061 12.472 11.701 11.394 10.973 11.158 11.718 11.929 11.011 10.974 11.368 11.325 11.727 11.579 11.851 10.861 11.378 11.625 11.283 10.973 11.611 10.938 11.13 11.237 11.465 11.371 11.946 11.34 11.91 11.058 10.765 271.0783155_MZ Deoxyinosine Un 1.0 None None None None Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while Inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements. C10H12N4O4 None None None 11.822 11.679 11.707 11.895 11.891 11.998 12.482 11.683 11.746 11.79 11.766 11.646 12.246 12.152 12.218 12.198 12.071 12.0 12.115 12.113 12.674 12.508 12.193 12.156 11.922 12.053 11.95 12.063 11.767 11.518 11.978 11.856 11.893 11.982 11.882 11.547 11.697 14.205 11.913 12.33 11.686 11.911 11.482 11.977 11.7 11.805 12.276 12.175 12.004 12.091 11.955 12.156 11.889 12.064 12.068 12.0 11.33 11.862 11.704 11.797 11.963 11.55 13.483 11.804 11.889 12.062 11.849 13.243 11.728 11.729 11.582 11.871 11.824 11.873 14.508 11.805 11.681 12.307 11.818 11.931 12.489 12.59 12.74 11.806 11.802 11.961 12.269 12.219 12.038 12.138 12.334 11.965 11.883 11.711 11.607 11.95 11.547 11.401 11.9 12.255 12.14 12.186 12.187 12.216 11.897 11.4 11.438 12.273 11.565 11.804 12.03 11.94 12.233 12.014 12.427 11.989 12.293 12.033 12.125 12.265 12.088 12.005 11.962 11.985 12.111 12.055 11.892 12.219 12.004 12.719 12.3 11.885 12.04 12.286 12.157 11.898 11.514 11.959 11.877 11.65 11.986 12.24 12.081 11.768 12.052 11.717 11.926 12.293 11.772 12.147 11.953 11.926 11.818 11.732 11.505 12.151 11.922 11.645 11.846 11.919 12.035 12.511 11.827 11.554 11.902 12.09 12.552 12.135 11.904 11.824 12.242 12.216 12.234 12.041 12.127 12.061 11.788 12.195 11.735 12.029 12.013 12.11 12.071 11.873 12.206 12.625 11.839 12.463 12.031 11.948 11.689 11.653 11.98 11.781 11.834 12.078 12.33 12.375 12.412 12.028 12.378 12.129 12.232 12.182 12.297 11.914 12.055 11.86 12.147 11.966 12.166 12.049 12.189 12.173 12.162 12.064 12.305 12.755 11.896 11.714 12.005 11.93 12.585 11.654 11.955 12.054 12.132 12.066 12.297 12.036 11.882 11.969 12.383 11.955 11.703 12.221 11.718 11.919 11.944 12.169 11.661 12.144 12.054 12.015 11.974 11.927 12.301 12.021 11.514 11.726 11.844 12.121 11.753 12.748 11.996 12.254 11.909 12.352 11.851 12.131 12.451 12.061 12.614 11.813 11.69 12.073 12.077 12.26 12.23 11.98 12.107 11.721 11.899 11.704 12.088 11.92 11.951 11.613 11.546 12.128 12.051 11.714 11.921 12.515 12.558 12.05 11.781 12.404 12.064 11.959 12.202 11.928 11.728 12.023 11.93 12.127 12.206 11.888 12.075 11.864 12.715 11.655 11.838 11.926 11.911 11.822 12.066 11.794 11.938 12.119 12.0 12.085 12.235 12.042 12.423 12.072 12.093 12.145 11.948 11.934 11.71 12.029 12.166 11.825 11.967 11.866 12.493 12.138 11.798 11.888 12.078 12.199 11.746 11.762 11.818 11.679 11.867 11.894 11.896 12.008 12.3 11.846 11.976 11.915 12.003 11.967 12.166 12.106 12.118 12.393 12.31 11.762 11.82 12.185 11.844 11.59 12.06 11.819 11.971 12.602 12.341 11.881 11.681 12.007 11.915 12.022 12.215 12.075 12.183 11.969 12.507 11.967 11.818 11.995 12.368 12.168 12.015 12.258 12.179 12.161 12.198 12.064 11.912 12.438 11.898 12.211 12.282 12.108 11.971 11.991 12.374 11.714 12.487 11.879 12.126 12.097 12.814 12.195 12.359 11.943 11.887 11.675 11.691 12.217 11.775 11.935 12.004 12.057 11.844 11.788 12.805 11.897 11.876 11.978 11.898 11.832 11.982 12.05 11.786 11.987 11.815 11.93 12.106 12.744 12.211 11.893 11.956 12.017 12.108 11.908 12.057 11.815 11.882 12.113 11.755 11.657 11.722 12.008 11.954 11.768 12.065 12.197 11.474 11.484 12.051 11.713 12.017 12.16 13.008 11.75 11.782 11.84 11.989 11.641 12.374 12.096 12.321 12.309 11.985 12.194 12.288 12.258 12.399 12.54 13.045 12.544 11.675 12.126 12.309 11.627 12.074 12.092 12.107 11.816 12.031 12.158 12.327 11.806 12.22 12.129 12.499 11.93 12.189 12.102 11.805 11.942 12.029 12.107 12.037 12.035 11.87 12.305 11.644 11.835 11.911 12.662 11.822 11.904 11.692 11.72 11.637 11.845 11.572 12.188 11.801 11.821 11.622 12.089 11.763 11.764 12.122 11.954 13.256 12.362 12.101 12.359 11.764 12.053 11.628 12.043 12.691 12.149 12.205 12.09 11.913 11.855 11.888 11.679 11.993 11.649 11.839 13.3 12.081 12.151 12.015 12.498 12.435 12.005 12.071 11.797 11.996 11.88 11.565 12.155 12.183 12.121 11.6 11.792 11.876 12.101 11.971 12.0 11.995 11.804 12.084 11.807 11.83 11.804 12.096 12.178 12.227 11.881 11.848 11.978 11.734 12.194 13.258 12.182 11.835 11.555 11.624 11.558 11.962 11.567 11.631 11.789 11.821 12.018 12.068 12.098 11.591 12.008 11.738 11.995 12.179 11.884 12.041 11.997 12.394 11.817 12.283 12.167 11.812 12.038 11.798 11.835 11.93 11.992 12.328 11.942 11.633 12.031 12.182 12.209 12.123 12.209 12.298 11.948 253.0509421_MZ 5-L-Glutamyl-taurine Un 1.0 None None None None 5-L-Glutamyl-taurine is an intermediate in Taurine and hypotaurine metabolism. 5-L-Glutamyl-taurine is produced from Taurine via the enzyme gamma-glutamyltranspeptidase (EC 2.3.2.2). C7H14N2O6S, Daidzein None None None 12.684 14.026 14.067 12.554 12.683 12.648 12.796 12.839 12.518 12.624 12.386 12.433 12.52 12.404 13.174 12.87 13.453 13.271 14.131 13.444 12.512 12.611 12.531 12.795 12.297 12.647 12.337 14.498 13.233 13.436 14.436 14.155 12.954 12.785 12.447 12.379 12.626 13.003 12.387 12.632 12.405 12.33 12.524 12.613 12.854 12.448 12.511 12.642 12.674 12.722 14.138 13.339 13.812 13.432 12.698 12.372 12.534 12.676 12.593 12.53 12.679 12.635 14.067 13.44 13.271 12.609 12.797 12.792 12.708 12.447 12.485 12.876 12.963 13.75 13.051 14.513 14.742 12.683 12.42 13.697 12.8 12.612 12.511 12.907 12.858 12.505 12.603 12.747 12.391 12.595 12.618 12.525 12.499 13.19 12.794 12.486 12.837 12.598 12.62 12.874 13.337 12.839 12.55 12.455 12.624 12.393 12.556 12.613 12.543 12.356 13.915 13.191 12.71 13.095 12.958 12.875 13.593 12.769 12.558 12.288 12.46 12.721 12.313 12.507 12.627 14.26 14.17 13.613 14.237 12.801 13.07 13.282 13.13 12.995 12.97 12.77 12.735 13.287 14.124 13.395 12.769 12.384 12.534 13.814 12.448 12.707 13.633 14.211 13.44 12.755 13.767 13.47 12.583 12.811 12.805 12.195 12.467 12.424 13.175 13.292 12.413 12.544 12.581 12.398 12.241 13.019 12.352 12.262 12.696 12.577 12.207 12.36 12.368 12.4 13.629 13.715 14.075 12.588 12.449 12.754 13.228 12.834 13.357 12.426 12.99 12.833 14.196 12.499 12.369 12.47 12.585 12.795 14.033 14.2 13.375 13.475 12.454 12.761 12.574 12.24 12.533 12.38 12.505 12.532 12.811 12.545 12.765 12.388 12.741 14.265 12.742 12.563 12.884 12.687 14.471 12.834 12.665 13.931 12.722 12.56 13.756 13.787 12.253 13.097 12.558 12.386 13.884 13.906 12.442 12.417 12.879 12.357 12.881 13.577 12.928 12.769 12.133 12.574 12.824 12.946 12.743 12.586 12.481 12.573 12.865 12.63 12.848 12.594 12.636 12.506 12.663 12.543 12.778 12.338 12.91 13.169 14.029 13.094 13.108 12.276 13.2 12.919 12.816 12.601 12.419 12.622 12.346 13.594 14.576 12.79 12.474 12.723 12.92 14.296 13.343 13.019 12.314 12.537 12.597 12.397 12.474 12.27 13.447 12.515 12.657 12.71 12.279 13.414 13.097 12.802 13.361 13.32 13.24 14.449 13.459 12.56 12.505 12.888 12.91 12.565 12.568 14.888 14.385 13.765 13.004 14.085 13.9 13.765 13.218 12.859 13.046 12.786 12.808 13.342 12.445 12.482 12.574 12.41 12.704 12.556 12.415 12.56 12.445 12.182 12.505 12.903 12.785 12.765 12.553 12.857 12.518 12.851 12.716 13.098 13.458 13.926 12.435 12.666 13.421 13.892 13.372 12.824 13.28 13.931 13.717 12.639 12.856 12.894 13.09 13.776 13.526 13.034 13.77 12.564 12.421 12.184 12.711 12.346 13.126 14.013 13.533 12.724 13.294 12.912 12.426 12.584 13.776 13.075 13.328 12.567 12.641 12.47 12.587 12.794 13.039 12.757 13.396 13.108 13.734 14.077 12.666 12.464 12.286 12.451 12.276 13.057 12.4 13.218 12.326 12.244 12.184 12.063 12.39 12.484 12.629 12.531 12.587 12.367 12.448 12.482 12.326 12.456 12.713 12.556 12.463 12.677 12.262 12.453 12.1 14.182 13.406 12.791 12.825 12.697 12.467 12.855 12.503 12.664 13.147 12.423 12.415 13.044 12.591 12.684 12.645 12.795 12.419 12.175 13.111 12.736 12.578 12.381 12.454 12.359 12.341 12.461 12.639 12.617 12.384 12.797 12.846 12.922 14.091 14.194 12.729 12.536 12.479 12.539 12.543 13.376 13.183 13.095 12.536 12.744 12.612 13.139 12.557 12.556 12.698 12.5 12.504 12.521 12.472 12.501 13.082 13.336 12.413 12.998 13.009 12.787 12.21 12.508 12.583 12.449 12.582 12.753 15.67 12.544 12.38 12.403 12.663 12.656 12.568 12.578 12.719 12.91 13.17 13.081 13.279 12.386 13.156 12.384 12.486 13.614 13.341 12.704 12.514 12.44 12.798 12.604 14.037 13.08 15.218 12.959 14.789 12.72 12.531 15.079 12.695 12.576 13.898 14.084 13.771 13.146 13.365 14.152 13.841 13.447 13.735 13.872 12.694 12.2 13.729 12.414 12.554 12.575 12.628 12.593 12.215 12.68 12.686 13.986 14.485 12.82 13.552 12.341 12.497 12.426 12.689 12.735 12.42 12.818 12.58 13.527 13.5 14.118 14.532 14.853 12.911 15.036 13.683 13.815 12.45 12.624 12.748 12.61 12.907 12.516 15.182 15.793 12.629 12.414 13.326 12.42 12.453 12.844 13.076 12.948 14.2 12.803 12.437 13.753 14.13 12.086 12.617 13.99 13.329 13.128 12.583 14.255 13.604 12.792 12.537 13.427 13.05 12.458 12.605 14.569 13.888 12.414 14.772 12.522 12.691 13.122 12.748 12.844 12.63 12.623 12.763 12.89 12.53 13.633 13.331 12.813 13.054 13.129 13.041 12.568 253.0929503_MZ Galactosylglycerol Un 1.0 None None None None C9H18O8 None None None 11.672 11.303 11.673 11.348 11.74 11.249 11.976 12.578 11.361 11.781 11.476 11.594 11.49 11.543 11.458 11.523 11.335 11.62 11.408 11.765 11.735 11.332 11.446 11.19 11.383 11.385 11.64 11.481 11.295 11.43 11.479 11.284 11.728 11.414 11.261 11.629 11.739 11.412 11.326 11.442 11.55 10.866 11.558 11.6 12.116 11.344 11.69 11.551 11.456 11.547 11.708 12.077 12.662 11.357 11.378 11.526 11.297 11.382 12.158 11.309 11.75 12.252 11.305 11.513 11.48 11.16 11.378 11.4 11.307 11.217 11.25 11.44 11.171 11.293 11.757 11.379 11.252 10.929 11.539 11.353 11.459 11.605 11.253 11.458 12.574 11.582 11.49 11.432 11.521 11.558 11.465 12.161 11.384 11.391 11.273 11.289 11.246 11.082 11.395 11.391 12.149 11.147 12.062 12.284 11.595 11.454 11.735 11.746 11.716 11.517 11.522 11.754 11.383 11.721 11.806 11.519 11.576 12.098 11.225 11.617 11.354 11.518 11.091 11.629 11.786 15.498 15.154 11.874 12.061 11.233 11.672 11.786 11.173 11.98 11.456 11.404 11.056 14.478 14.806 11.362 11.963 11.634 11.837 11.525 11.36 11.242 11.413 11.33 11.364 11.638 11.241 11.692 11.4 11.487 11.293 11.435 11.422 11.413 11.487 11.681 11.337 11.412 11.566 11.554 11.674 11.615 11.428 11.7 11.555 11.24 11.276 11.675 11.586 11.309 11.605 11.689 11.666 11.901 11.268 11.449 11.156 11.356 11.461 11.504 11.421 11.49 11.474 11.248 11.586 11.376 11.789 11.489 11.783 11.551 11.304 11.261 11.309 11.501 12.092 11.46 11.325 11.461 11.354 11.624 11.404 11.301 11.561 11.522 11.208 11.447 11.657 11.6 11.493 11.453 11.557 11.247 11.44 11.547 11.439 11.581 15.507 15.727 11.1 11.444 11.441 11.459 15.068 14.963 11.428 11.312 11.624 11.554 11.593 11.354 11.295 11.334 11.435 11.209 12.125 11.406 11.193 11.442 11.868 11.685 11.524 11.507 11.581 11.414 11.423 11.44 11.281 11.57 11.506 11.439 11.851 11.456 11.386 11.431 11.628 11.871 11.456 11.652 11.5 11.244 11.464 11.154 11.762 12.617 11.585 11.479 11.263 11.333 11.552 11.582 11.858 11.384 12.212 11.777 11.395 11.386 11.673 11.61 11.637 11.64 11.672 11.507 11.233 11.343 11.305 11.288 11.284 11.623 11.4 11.324 11.504 11.629 11.266 11.406 11.407 11.573 11.675 11.649 11.664 11.365 11.518 11.656 11.363 11.582 11.051 11.183 11.617 11.677 11.504 11.438 11.391 11.443 11.493 11.023 11.256 11.639 11.296 11.287 11.302 11.423 11.374 11.305 11.659 11.273 10.919 11.792 11.526 11.504 11.627 11.798 11.692 11.517 12.021 11.616 11.744 11.667 11.629 11.674 11.541 11.927 11.802 11.677 12.039 12.202 11.832 12.018 11.523 11.533 11.491 11.652 11.324 11.389 11.486 11.383 12.046 11.597 11.726 11.58 11.578 11.874 11.824 11.288 11.661 11.69 11.437 11.54 11.497 11.92 10.935 11.389 11.345 11.302 11.498 11.724 12.319 11.532 11.325 11.598 11.665 11.856 11.769 11.348 11.568 11.478 11.425 11.516 11.791 11.688 11.314 11.323 11.834 11.491 11.71 11.644 11.646 11.531 11.619 11.385 11.262 11.657 11.245 11.274 11.316 11.872 11.487 11.389 11.156 11.696 11.343 11.712 11.602 11.507 11.372 11.582 11.564 11.488 11.484 11.299 11.092 11.619 11.579 11.507 11.446 11.431 11.264 11.598 11.197 11.446 11.65 11.686 11.472 11.245 11.461 11.865 11.641 11.459 11.811 11.503 11.434 11.244 13.01 11.187 11.264 11.657 11.247 11.266 11.356 11.508 11.443 11.07 11.796 13.791 11.849 11.528 11.615 11.782 11.737 11.796 11.364 11.201 11.756 11.313 11.754 11.721 11.251 11.541 11.451 11.545 11.75 11.959 11.633 11.436 11.642 11.442 11.689 11.519 11.182 11.353 11.381 11.409 11.352 11.561 13.532 11.313 11.528 11.058 11.452 11.675 11.441 11.289 11.799 11.724 11.34 11.218 11.253 11.302 11.617 11.398 11.693 11.65 11.459 11.229 11.323 11.608 11.374 11.309 11.303 11.729 11.616 11.362 11.467 11.418 11.231 11.627 11.322 11.464 11.29 11.437 11.365 11.636 11.389 11.243 11.495 11.57 11.415 11.61 12.13 11.746 11.482 11.599 11.403 11.602 11.582 11.317 11.432 11.392 11.627 11.567 11.547 11.688 11.591 11.551 11.335 11.656 11.473 11.748 11.651 11.497 11.509 11.303 11.416 11.623 11.442 11.34 11.303 11.511 11.326 11.093 11.162 11.472 11.171 11.455 11.278 11.329 11.015 11.483 11.257 11.347 11.279 11.091 11.316 11.474 11.715 11.34 11.259 11.287 11.072 11.335 11.335 11.888 11.071 11.359 11.344 11.33 11.383 11.399 11.596 11.462 11.44 11.484 11.595 11.282 11.413 11.149 11.542 11.718 11.327 11.554 11.544 11.402 11.609 11.569 11.534 11.32 253.2172565_MZ Palmitoleic acid Un 1.0 None None None None fatty acids, Monounsaturated. Palmitoleic acid, or 9-hexadecenoic acid, is an unsaturated fatty acid that is a common constituent of the glycerides of human adipose tissue. Present in all tissues, generally found in higher concentrations in the liver. Macadamia oil (Macadamia integrifolia) and Sea Buckthorn oil (Hippophae rhamnoides) are botanical sources of palmitoleic acid, containing 22 and 40% respectively. -- Wikipedia. C16H30O2, Hypogeic acid, Trans-Hexa-dec-2-enoic acid, Palmitelaidic acid None None None 18.603 17.813 17.61 17.175 17.136 18.137 17.648 19.664 17.814 17.286 17.493 17.627 16.713 17.123 16.985 17.107 16.957 17.22 17.473 17.192 18.353 17.778 17.762 16.302 17.56 16.812 17.897 16.418 17.174 16.933 16.841 17.003 16.99 17.543 18.167 18.602 17.328 16.059 17.074 17.68 18.995 19.272 17.036 17.028 16.574 17.674 18.293 17.049 16.84 18.033 17.257 17.229 19.608 16.657 17.434 19.034 18.502 17.672 17.771 17.755 18.503 18.557 16.255 18.527 18.154 17.118 17.969 17.46 16.745 17.719 18.863 17.595 17.139 17.737 16.522 17.341 17.925 17.473 18.875 17.829 16.95 17.349 17.487 16.886 18.248 18.088 17.654 17.554 18.273 18.275 16.663 16.865 17.327 16.79 18.054 16.979 17.23 17.492 17.388 18.15 18.983 16.688 18.456 17.946 17.23 17.964 17.542 18.322 18.107 17.3 16.609 16.401 17.114 17.936 16.955 18.075 17.61 17.545 17.913 17.53 17.597 17.28 17.452 16.67 16.891 18.004 17.813 17.281 16.977 16.68 17.082 17.662 16.961 17.248 17.751 18.17 18.846 18.297 18.013 17.956 17.925 17.898 17.586 17.277 17.692 18.017 17.503 17.162 17.201 17.507 16.956 18.743 18.065 17.539 18.458 18.635 18.472 18.504 17.738 17.994 17.501 17.527 17.897 18.135 18.25 17.03 16.619 17.606 17.69 18.185 17.823 17.299 17.107 18.165 16.675 16.947 16.983 17.393 17.705 16.959 16.982 16.809 17.057 18.423 16.446 18.444 16.971 17.292 16.974 16.696 18.14 16.682 16.768 17.214 17.357 16.856 17.088 17.503 17.921 17.501 17.512 17.928 17.931 16.836 16.921 17.597 16.52 17.307 16.568 18.187 16.767 17.263 17.708 16.741 17.163 16.858 16.541 16.721 16.864 17.595 18.26 18.742 16.831 17.555 18.198 17.582 18.595 18.71 17.169 18.06 18.245 18.023 17.551 18.374 18.375 18.499 17.892 17.605 18.05 17.876 18.064 18.17 18.091 18.272 18.061 17.619 17.826 18.889 19.418 18.058 18.472 18.335 17.274 17.286 17.87 16.985 17.843 18.13 18.1 17.756 16.678 18.001 19.176 17.292 18.028 17.715 17.345 18.291 16.616 16.321 17.11 17.783 17.195 16.653 18.04 18.326 17.321 17.832 16.989 17.243 17.406 18.259 17.316 17.531 17.001 16.679 17.238 17.119 17.826 18.085 16.955 17.346 18.349 16.947 17.089 17.262 17.652 16.634 17.378 17.097 17.223 17.396 17.464 17.576 17.849 17.555 16.97 16.977 17.144 17.065 17.292 17.767 17.382 17.108 17.842 17.687 17.603 16.976 17.915 18.246 18.88 18.211 17.367 17.398 17.369 17.675 17.142 17.53 17.395 18.067 16.994 16.795 17.77 18.078 17.527 17.688 18.729 16.744 17.555 16.811 17.52 17.913 17.431 17.028 16.599 17.25 16.999 17.132 16.97 17.57 17.552 18.037 17.968 17.224 17.751 18.549 17.639 17.89 17.499 17.075 16.996 17.745 18.054 17.526 16.992 18.127 17.091 16.48 16.925 18.735 17.369 18.44 17.822 17.79 17.012 18.339 17.346 16.995 17.213 16.138 17.302 17.302 17.636 16.707 17.763 17.528 16.916 16.893 17.68 18.231 17.843 19.012 17.653 18.465 18.781 18.37 16.237 17.927 16.963 17.11 17.959 17.917 19.162 17.82 18.884 17.618 17.568 17.414 17.439 16.632 16.425 17.545 18.53 16.615 17.272 17.584 17.583 18.312 18.553 17.133 17.146 17.225 17.733 17.713 17.47 17.908 17.864 17.833 17.672 18.081 17.757 18.397 17.91 17.469 17.559 18.413 17.69 17.275 18.235 17.827 17.67 17.189 17.016 16.935 17.295 17.931 17.058 17.616 17.419 17.514 17.469 18.453 17.605 17.251 18.059 17.947 16.869 17.387 17.021 17.923 17.519 17.309 19.075 17.572 15.976 16.265 17.611 16.806 16.948 17.25 18.548 18.313 18.082 17.879 17.874 17.043 16.167 18.294 18.023 16.75 16.525 17.39 17.519 18.368 17.855 17.438 17.353 17.825 18.755 17.8 17.614 18.447 18.306 17.204 18.119 16.993 17.485 17.594 18.049 17.235 17.487 17.614 18.531 17.136 15.858 17.675 16.849 17.18 17.396 17.544 17.062 17.075 16.279 17.438 17.288 17.371 18.35 17.256 18.355 18.164 17.339 17.729 17.551 17.173 18.019 18.209 17.458 18.6 19.008 17.768 17.517 17.095 17.229 17.356 17.539 16.727 16.834 18.62 17.906 18.015 18.085 17.859 18.763 17.035 17.129 16.914 16.887 16.994 17.103 16.405 18.184 18.069 18.691 17.081 16.928 16.61 17.804 17.559 16.669 17.065 16.97 16.918 16.687 17.959 17.271 16.812 19.34 17.469 17.176 19.49 18.679 17.995 17.035 18.461 19.552 17.354 17.106 18.105 17.807 17.656 18.096 17.068 18.93 18.816 16.988 17.614 17.688 17.859 17.006 17.428 16.644 17.149 17.584 17.106 17.24 17.955 17.589 17.004 16.255 16.94 17.379 17.729 17.68 16.846 16.78 18.226 16.533 16.548 255.1096877_MZ 2-(3-Carboxy-3-aminopropyl)-L-histidine Un 1.0 None None None None 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. C10H16N4O4 None None None 11.161 11.169 11.436 12.153 11.886 11.244 11.004 11.327 11.098 11.173 11.684 11.319 11.64 10.944 11.837 11.81 11.274 11.504 11.182 11.352 11.744 11.066 11.067 10.968 11.673 11.758 11.13 11.978 10.997 11.458 11.042 11.017 11.109 10.916 11.4 11.391 11.093 11.52 11.643 11.186 11.51 11.357 10.937 11.173 11.476 10.956 11.976 10.909 11.494 11.725 11.227 11.66 12.056 10.973 11.741 11.479 11.109 10.896 11.03 10.942 12.017 11.146 11.213 11.559 11.985 10.861 11.066 11.119 10.995 11.045 11.167 11.354 10.879 11.072 11.647 11.22 11.852 10.874 11.257 11.043 11.982 11.189 11.157 10.778 11.136 11.452 11.382 11.087 11.085 11.51 10.977 11.214 11.051 10.786 11.387 11.076 11.107 10.893 11.039 11.35 12.112 11.008 11.451 11.226 11.556 11.276 11.596 11.654 11.023 10.99 11.094 10.994 10.763 11.203 12.464 12.302 11.287 11.654 10.778 11.625 11.096 10.879 11.436 11.213 10.905 11.49 11.767 10.852 11.015 10.878 11.227 11.134 10.874 11.138 11.212 11.253 11.154 11.342 11.616 11.409 11.28 12.385 11.172 11.288 11.069 10.826 11.151 11.281 11.18 10.845 11.276 11.56 11.429 11.716 11.232 11.179 11.922 11.694 10.723 10.961 11.342 11.014 11.186 11.496 11.433 11.407 11.191 11.337 11.255 11.49 11.1 11.309 11.293 11.322 11.514 11.248 10.733 11.145 11.834 11.431 10.921 11.355 11.182 11.17 11.275 13.153 11.249 10.79 11.308 11.236 11.252 11.045 11.629 12.184 11.23 11.036 11.043 11.171 12.195 12.084 11.419 10.974 11.289 11.262 11.339 11.317 11.195 11.165 11.044 11.213 10.882 11.234 11.59 10.869 10.967 11.06 11.244 11.566 11.091 11.228 11.752 11.741 10.88 10.953 11.978 11.518 12.099 11.911 11.11 11.116 11.553 11.289 11.255 11.444 11.089 11.641 11.125 11.156 11.424 11.151 11.198 11.419 11.292 11.465 11.445 11.104 11.416 11.676 12.195 10.993 11.304 11.075 11.147 10.895 11.942 11.062 11.585 11.321 11.253 11.173 11.501 11.452 11.684 10.8 11.405 11.428 11.09 11.095 12.323 11.977 11.28 10.972 10.926 11.008 11.524 11.325 11.797 12.28 10.937 11.222 11.049 11.878 12.289 11.639 11.49 11.4 11.18 11.367 11.146 11.06 11.061 10.975 11.554 10.822 10.945 11.215 10.994 10.828 11.454 11.096 11.142 11.782 11.639 11.153 11.073 11.846 11.4 11.203 10.878 10.804 12.452 11.738 11.602 11.019 11.62 11.523 11.476 11.003 11.379 12.057 11.732 11.685 11.081 11.198 11.258 11.08 11.472 11.241 10.912 12.196 11.312 11.184 11.46 11.192 11.457 11.301 12.031 11.152 10.95 10.911 11.073 11.223 11.123 10.845 10.957 10.921 11.031 11.324 11.225 12.633 11.051 11.414 11.309 11.051 11.392 11.242 11.243 11.034 11.659 11.887 10.999 11.489 11.128 11.768 10.952 11.293 11.155 11.818 11.424 11.26 10.995 11.211 10.962 11.455 12.174 11.047 10.989 11.039 11.131 11.063 11.038 10.89 11.155 11.516 11.911 11.165 10.883 11.09 11.126 11.319 11.537 11.858 11.085 11.834 11.531 10.91 11.18 11.763 11.412 10.906 11.362 10.901 11.217 11.509 11.841 11.439 11.074 11.172 11.598 10.78 11.047 11.491 11.332 11.141 11.352 11.361 11.157 11.875 11.567 11.109 11.298 11.164 11.059 11.575 11.378 11.211 11.136 11.298 11.002 12.017 11.066 11.457 11.22 11.093 11.151 11.079 11.224 11.027 11.235 10.931 11.1 11.277 11.197 11.046 11.28 11.042 11.241 11.32 11.181 11.105 11.038 11.401 11.147 11.205 11.522 11.099 12.374 11.33 11.506 11.886 11.774 11.369 11.569 11.219 10.919 11.101 11.129 11.303 10.764 10.729 11.395 11.683 11.304 11.155 11.081 11.428 10.698 11.853 11.397 10.899 11.219 10.828 11.354 11.215 11.101 11.129 10.772 11.228 11.279 11.315 11.328 11.141 11.394 10.999 10.974 12.528 11.108 11.034 11.33 11.012 11.284 11.322 11.141 11.066 11.386 11.212 11.142 11.504 11.097 11.437 11.471 11.122 11.16 11.318 11.081 10.965 11.354 11.605 11.201 11.351 11.218 11.328 10.974 11.343 11.126 11.073 11.201 10.965 11.149 11.519 11.185 11.426 11.123 11.827 12.556 11.369 11.924 11.223 11.295 11.198 11.553 11.129 11.909 11.054 11.168 11.359 10.956 11.071 10.975 10.91 11.653 11.417 11.551 11.155 10.914 11.162 10.874 11.973 11.381 10.768 11.309 10.614 10.587 11.17 11.118 10.82 11.709 11.188 11.429 11.064 10.895 10.679 10.854 10.827 11.442 11.51 11.541 11.052 11.324 11.31 10.514 11.001 11.754 11.249 10.829 12.007 11.905 11.078 11.16 11.201 11.468 11.841 11.169 11.071 11.596 11.063 11.555 11.51 11.362 11.854 11.028 11.173 11.068 11.085 11.076 11.913 11.237 10.985 256.0946105_MZ Glycerophosphocholine Un 1.0 None None None None Glycerophosphorylcholine (GPC) is a choline derivative and one of the two major forms of choline storage (along with phosphocholine) in the cytosol. Glycerophosphorylcholine is also one of the four major organic osmolytes in renal medullary cells, changing their intracellular osmolyte concentration in parallel with extracellular tonicity during cellular osmoadaptation. As an osmolyte, Glycerophosphorylcholine counteracts the effects of urea on enzymes and other macromolecules. Kidneys (especially medullar cells), which are exposed under normal physiological conditions to widely fluctuating extracellular solute concentrations, respond to hypertonic stress by accumulating the organic osmolytes glycerophosphorylcholine (GPC), betaine, myo-inositol, sorbitol and free amino acids. Increased intracellular contents of these osmolytes are achieved by a combination of increased uptake (myo-inositol and betaine) and synthesis (sorbitol, GPC), decreased degradation (GPC) and reduced osmolyte release. GPC is formed in the breakdown of phosphatidylcholine (PtC). This pathway is active in many body tissues, including mammary tissue. C10H15N3O5, 5-Methylcytidine None None None 13.27 13.042 12.803 13.4 13.223 12.644 13.456 13.291 13.536 13.275 13.393 13.274 13.755 13.668 13.103 13.124 13.511 12.99 13.208 13.517 13.212 14.056 13.384 14.346 13.415 13.592 13.678 13.691 13.028 12.891 13.187 13.594 13.499 13.437 13.469 13.807 13.592 13.6 14.058 14.02 13.754 13.907 14.001 13.556 13.355 13.667 13.607 13.789 13.522 13.077 13.423 12.969 13.821 13.44 14.296 13.639 13.938 14.0 13.638 13.64 13.728 13.861 14.152 13.145 13.113 13.052 13.26 13.563 13.312 13.939 13.266 12.891 13.015 13.0 13.147 12.97 13.185 13.423 14.027 13.03 14.617 12.995 12.941 13.392 12.95 13.264 13.976 13.085 13.165 13.026 13.407 13.029 12.985 13.162 13.141 13.505 13.384 13.655 13.219 13.514 13.218 13.718 13.354 12.681 13.8 13.176 13.349 13.321 13.129 13.154 13.519 13.2 13.409 13.63 13.157 12.775 13.219 12.843 14.021 13.747 13.398 13.814 13.591 13.855 13.886 13.114 12.943 13.186 13.624 13.219 13.119 13.551 13.228 13.764 13.797 13.78 13.715 12.48 12.633 13.203 13.377 13.333 12.735 13.773 12.978 12.993 13.001 12.889 13.043 12.916 12.489 13.19 13.48 13.671 13.093 13.227 13.532 13.813 13.237 13.484 13.831 13.696 13.574 13.396 12.979 13.823 13.432 12.954 13.175 13.383 13.68 14.127 13.864 13.364 13.145 12.904 13.478 13.409 13.36 13.161 12.965 13.436 13.328 13.042 13.233 12.919 13.175 14.106 12.792 13.302 13.509 13.204 12.945 13.061 13.017 13.17 13.118 13.214 14.439 14.121 13.79 13.589 13.51 13.74 13.088 13.18 13.367 13.721 13.778 13.188 13.911 14.111 13.348 13.408 13.06 13.868 13.311 13.306 13.58 13.541 13.149 13.377 13.21 13.434 13.303 13.032 13.154 12.964 13.141 13.112 13.212 12.851 13.271 13.202 13.377 12.997 13.44 13.623 13.682 13.809 13.128 13.368 13.172 13.231 13.198 12.929 13.967 13.064 13.267 13.076 13.059 13.415 13.548 13.719 13.308 13.778 13.181 12.977 13.0 12.718 13.57 13.099 13.429 13.588 13.559 13.97 13.637 13.193 13.039 13.292 13.316 13.531 12.874 13.312 13.095 13.283 13.219 13.548 13.99 13.224 13.312 13.366 13.117 13.095 13.333 13.547 13.467 13.327 13.036 13.199 13.295 13.527 13.283 12.892 13.407 13.173 14.182 14.515 13.649 13.664 12.694 12.395 12.104 13.228 13.617 13.078 13.333 13.239 13.361 13.023 13.111 13.382 12.804 13.684 13.376 13.739 13.774 13.614 12.948 13.469 12.84 13.471 13.373 13.095 12.991 13.257 13.179 13.901 14.107 14.004 13.986 13.591 13.452 13.352 13.293 12.809 13.154 13.365 13.047 13.044 12.78 13.113 13.245 13.312 13.641 13.372 13.5 13.648 13.662 13.081 13.576 13.894 13.24 14.756 14.374 13.954 14.62 13.683 12.429 12.739 13.119 13.332 13.055 13.476 13.228 13.601 13.309 13.314 13.053 13.875 13.092 13.543 14.38 14.113 13.214 13.252 12.743 13.148 13.412 13.699 13.052 13.308 13.166 13.512 13.292 13.106 13.662 13.223 13.438 13.5 12.857 13.189 13.792 13.529 13.088 13.401 13.32 13.019 13.784 14.453 13.743 13.388 13.028 13.45 12.835 13.349 13.811 13.659 13.371 13.451 12.886 13.394 12.829 13.023 13.162 13.705 13.32 13.609 13.146 13.868 14.116 13.27 13.51 13.049 13.614 13.492 13.335 13.493 13.265 13.167 14.161 13.628 13.39 13.425 13.993 13.591 12.969 12.657 13.325 13.515 12.682 12.538 13.257 13.369 13.212 14.125 14.177 12.858 12.882 13.387 13.36 12.859 13.789 13.825 13.079 12.981 12.961 13.08 13.327 12.676 13.224 13.164 13.261 13.674 13.2 13.206 13.437 12.928 13.359 13.291 12.978 13.37 13.836 13.864 13.383 13.631 13.009 12.93 12.82 13.041 13.483 13.655 13.831 13.095 13.541 13.793 13.454 13.708 13.659 13.845 13.11 12.836 13.618 13.354 13.242 13.093 13.606 13.675 13.55 13.552 12.992 12.818 13.116 13.143 13.29 13.593 13.664 12.935 13.544 13.447 13.074 13.287 13.19 12.881 13.321 13.431 13.364 12.865 13.386 13.168 13.499 13.209 13.128 13.797 14.172 14.14 13.561 13.65 13.617 13.614 13.771 12.931 13.142 13.485 13.223 13.288 13.094 13.937 13.462 14.158 13.425 13.658 13.731 13.452 12.916 13.156 13.127 13.352 13.415 13.142 12.892 12.793 13.687 13.531 13.842 13.889 13.377 13.22 13.195 13.084 13.134 13.874 13.25 13.784 13.638 13.905 13.139 13.528 12.888 13.777 13.856 13.341 13.339 13.577 13.572 13.089 13.668 13.594 13.707 12.781 12.933 13.788 13.368 13.229 13.053 13.482 13.465 13.133 13.08 13.57 13.217 13.607 13.89 14.336 14.072 13.23 13.583 13.734 13.597 13.909 13.867 13.578 14.032 13.083 13.266 12.726 13.455 13.691 259.0226300_MZ Fructose 6-phosphate Un 1.0 None None None None Fructose 6-phosphate is an important intermediate in the Carbohydrates pathway. The interconversion of glucose-6-phosphate and fructose-6-phosphate, the second step of the Embden-Meyerhof glycolytic pathway, is catalyzed by the enzyme phosphoglucose isomerase (PGI). In gluconeogenesis, fructose-6-phosphate is the immediate precursor of glucose-6-phosphate (wikipedia). C6H13O9P, Myo-inositol 1-phosphate, Galactose 1-phosphate, Dolichyl phosphate D-mannose, Fructose 1-phosphate, Mannose 6-phosphate, D-Myo-inositol 4-phosphate, Glucose 6-phosphate, Glucose 1-phosphate, Inositol phosphate, Beta-D-Glucose 6-phosphate, Beta-D-Fructose 6-phosphate, D-Tagatose 1-phosphate, D-Mannose 1-phosphate, Sorbose 1-phosphate, Beta-D-Fructose 2-phosphate, 1D-myo-Inositol 3-phosphate, D-Tagatose 6-phosphate None None None 14.125 15.695 15.999 15.527 15.818 14.269 16.324 15.614 16.408 16.933 16.155 15.931 16.618 15.714 15.998 16.147 15.672 16.089 16.316 15.819 15.744 16.185 14.311 16.429 15.62 16.305 16.826 15.031 16.527 16.198 16.345 17.078 17.331 16.855 16.388 16.06 16.998 15.958 16.098 16.191 16.041 16.122 16.877 16.855 17.465 17.141 15.117 17.151 15.865 15.903 16.192 16.154 17.314 17.381 16.348 15.547 15.383 16.84 17.229 16.577 15.222 15.291 16.472 15.837 15.612 16.514 15.392 15.519 16.003 16.71 15.6 16.459 16.62 16.378 15.622 15.434 16.07 16.527 15.887 16.679 15.558 16.482 16.729 16.801 16.136 16.051 16.735 16.407 15.397 15.102 16.285 16.284 16.189 17.043 14.889 16.881 16.318 16.09 15.814 15.977 15.527 16.405 16.493 14.751 16.61 15.717 16.34 15.412 15.509 16.168 16.742 16.497 16.058 15.323 16.155 15.177 16.308 14.503 15.813 15.496 16.462 16.981 15.86 16.011 16.003 16.491 16.105 16.541 16.559 16.006 14.849 16.833 17.475 15.764 15.453 15.969 15.293 15.843 15.894 16.041 16.4 15.334 14.687 15.967 15.729 15.935 16.375 16.479 17.115 16.046 15.351 15.723 15.383 15.515 16.071 16.518 15.789 15.875 15.792 15.904 16.767 15.93 15.843 16.062 15.241 15.255 16.862 16.482 16.293 16.16 16.208 16.19 16.471 15.129 16.382 15.94 16.571 16.287 15.465 15.769 16.828 16.842 16.408 15.835 16.257 15.721 16.838 16.479 16.156 15.978 16.794 17.073 15.652 15.863 16.267 16.615 16.537 16.311 15.6 15.54 16.57 15.689 16.114 16.681 16.37 15.738 16.714 16.323 16.971 16.839 17.396 16.8 15.841 16.38 15.331 16.5 17.024 15.386 16.2 15.427 16.238 15.941 16.619 15.982 15.368 16.011 16.157 16.087 16.518 16.275 14.955 15.425 16.61 15.988 16.725 14.429 16.279 16.565 16.545 15.389 16.815 15.864 16.044 15.833 15.486 15.779 15.184 15.033 15.003 15.551 15.764 15.42 15.38 16.127 15.846 16.166 16.263 16.286 16.097 16.443 16.933 16.204 15.538 16.693 15.95 16.292 16.035 16.847 15.829 16.391 16.764 15.685 15.742 16.892 16.235 15.992 15.469 15.464 16.138 16.316 15.549 15.188 15.428 15.812 16.132 15.927 16.053 16.765 16.564 16.271 15.979 16.454 16.062 16.504 16.543 16.002 16.064 16.201 16.045 16.133 15.271 15.836 15.457 15.341 16.569 16.103 16.19 15.955 16.856 17.022 15.924 15.781 15.565 15.553 15.383 14.888 15.035 15.986 15.065 15.382 15.128 15.339 16.717 15.981 16.161 16.717 16.523 16.463 16.691 15.505 16.567 16.854 15.574 15.293 15.847 15.522 14.948 16.128 16.093 16.278 16.507 16.174 16.328 16.449 16.864 16.433 16.333 15.367 16.006 15.46 16.265 16.199 15.839 15.466 16.308 16.454 15.831 15.321 14.923 15.602 16.764 16.362 16.38 15.998 16.351 14.813 16.627 15.443 16.944 16.041 15.893 16.101 16.296 16.401 15.743 16.904 16.558 16.688 16.895 17.279 16.446 17.032 16.13 16.465 15.789 15.753 17.018 16.575 16.369 16.165 15.603 14.719 15.857 15.475 16.236 16.29 16.546 15.915 16.64 16.886 16.274 16.233 15.812 15.331 15.022 15.136 16.336 16.207 16.054 15.963 16.85 15.375 15.582 15.464 15.357 15.729 16.713 15.461 15.444 16.672 15.827 14.481 16.496 15.293 15.642 15.863 16.01 16.163 16.532 14.907 16.58 15.642 16.282 16.1 15.927 15.619 15.657 15.794 15.61 15.726 15.248 15.52 15.979 16.364 16.122 16.165 16.263 14.739 16.719 16.841 16.711 15.634 16.615 15.371 15.443 15.878 15.622 15.365 15.531 15.332 15.786 16.855 15.333 14.789 15.909 16.445 16.12 16.712 16.046 15.494 15.571 15.387 16.65 16.292 15.236 15.49 16.838 15.433 15.936 15.657 16.23 16.367 16.976 15.371 15.429 16.506 16.361 17.016 16.587 15.871 16.115 16.276 15.519 16.914 15.429 14.88 17.125 17.041 15.688 16.469 16.13 15.932 16.582 16.408 15.867 15.345 16.301 15.922 16.699 16.055 16.336 16.544 14.528 16.684 16.697 17.253 16.563 16.456 16.531 16.62 16.786 16.536 16.587 16.126 16.619 16.536 16.717 16.716 16.34 16.522 16.705 14.318 16.186 16.079 16.083 16.26 15.98 15.812 16.152 16.597 15.9 16.498 15.163 16.559 16.605 16.023 15.963 16.195 16.386 16.191 15.928 16.185 16.131 16.628 16.369 16.737 16.601 16.27 16.878 15.75 16.122 16.323 16.886 16.248 16.057 16.428 16.509 16.796 16.29 15.614 16.091 15.022 16.352 16.087 15.531 15.654 15.918 16.609 16.651 15.825 16.67 16.699 15.64 15.955 15.993 15.655 15.685 16.774 16.592 16.055 17.156 16.525 16.33 16.491 15.636 16.379 16.076 16.641 16.906 16.687 16.593 16.456 16.71 15.905 16.461 14.531 16.082 16.479 266.0891179_MZ Adenosine Un 1.0 None None None None Adenosine is a nucleoside that is composed of adenine and d-ribose. Adenosine or adenosine derivatives play many important biological roles in addition to being components of DNA and RNA. For instance, adenosine plays an important role in energy transfer - as adenosine triphosphate (ATP) and adenosine diphosphate (ADP). It also plays a role in signal transduction as cyclic adenosine monophosphate, cAMP. Adenosine itself is both a neurotransmitter and potent vasodilator. When administered intravenously, adenosine causes transient heart block in the AV node. Because of the effects of adenosine on AV node-dependent supraventricular tachycardia, adenosine is considered a class V antiarrhythmic agent. C10H13N5O4, Deoxyguanosine, Neuraminic acid None None None 14.68 13.196 13.719 13.488 13.039 14.595 13.936 12.908 14.246 13.613 13.551 13.673 13.011 13.595 13.786 14.028 14.472 13.833 13.564 14.106 14.17 12.935 15.273 14.368 13.368 13.543 14.247 12.562 14.268 14.004 13.081 13.163 13.674 13.354 14.216 13.596 13.724 14.151 14.478 14.226 13.977 13.289 14.001 13.458 13.639 13.772 13.467 12.445 13.632 13.918 13.473 13.692 12.125 13.303 13.665 14.326 14.285 13.356 11.88 13.963 13.381 13.999 13.767 14.493 13.427 13.349 14.578 14.077 13.613 12.716 13.71 12.904 13.592 13.879 14.452 13.868 13.296 14.259 14.316 14.141 14.364 13.891 14.492 12.255 14.156 14.373 15.032 14.668 14.306 14.407 14.179 12.901 13.865 14.069 13.427 14.09 13.289 13.32 14.229 14.558 13.558 13.68 11.647 12.83 13.645 13.654 13.477 13.431 14.175 14.7 13.327 12.749 14.257 13.784 13.419 13.891 14.113 12.836 14.281 14.466 14.177 13.805 14.13 13.9 13.692 13.001 13.238 13.899 13.727 14.788 13.885 13.249 12.369 14.949 13.701 13.757 13.688 13.26 12.983 14.197 14.171 13.797 15.319 13.806 14.601 12.429 13.684 13.97 13.564 14.218 14.002 13.677 14.385 14.308 13.956 14.451 12.421 13.164 14.071 13.376 14.216 13.898 13.213 12.852 14.164 14.273 13.519 14.093 14.178 14.366 15.154 13.855 14.231 12.616 13.307 13.966 12.886 13.161 14.367 14.297 12.786 13.035 13.508 13.366 12.721 13.234 13.097 13.661 14.342 13.763 13.944 13.53 14.023 13.207 14.479 13.85 13.92 14.027 13.669 14.172 14.499 13.226 14.114 13.468 14.155 13.586 13.203 12.775 13.866 13.106 13.577 13.504 14.466 14.093 13.177 14.364 14.067 14.139 13.951 14.102 12.994 12.963 13.2 12.613 14.077 13.183 13.034 13.054 13.548 12.633 12.452 13.098 13.575 14.075 14.194 14.285 14.051 13.977 14.063 14.067 13.796 14.619 14.011 14.279 13.694 12.63 14.902 14.372 14.446 14.438 14.0 13.311 14.111 13.246 14.411 14.21 13.498 13.988 12.732 14.277 13.441 13.665 14.349 14.547 14.264 13.9 14.308 12.116 12.659 12.722 14.072 13.11 12.237 13.853 13.166 14.311 14.254 14.047 13.873 13.432 13.869 13.692 13.647 14.485 13.81 13.611 13.688 13.218 13.731 13.883 14.167 13.082 13.473 13.706 13.479 13.254 14.235 13.546 13.034 13.808 13.301 14.386 14.494 13.518 13.729 13.43 13.171 14.117 13.73 13.613 13.166 13.341 13.378 14.455 14.14 14.11 14.236 14.4 13.647 13.787 13.661 13.819 12.872 14.505 14.47 14.616 13.872 13.717 13.794 13.549 13.831 13.853 13.139 13.092 13.149 13.508 13.723 12.25 13.658 13.48 14.006 14.589 14.126 13.477 13.374 14.202 13.785 13.944 13.782 14.129 14.044 14.545 14.369 14.535 14.776 13.939 13.844 14.629 13.926 14.179 14.154 13.835 14.209 14.009 13.616 14.259 13.96 13.85 13.664 13.346 13.377 14.007 13.317 13.529 13.203 13.336 13.805 14.006 13.675 13.085 13.301 14.316 13.797 14.043 13.566 13.531 13.658 13.358 14.055 14.121 14.41 13.491 13.949 13.772 13.409 13.361 13.962 14.542 13.492 13.658 13.7 13.568 13.865 13.691 14.416 14.427 14.368 14.745 14.81 13.75 12.329 13.932 13.96 14.22 14.481 13.896 13.902 14.512 13.861 12.71 14.48 14.318 14.109 14.125 13.413 13.022 14.261 14.443 13.707 14.409 13.772 14.879 13.408 14.584 13.861 13.617 13.998 13.957 14.062 13.774 13.297 14.128 14.169 14.188 14.5 14.252 14.123 14.393 14.159 14.07 14.132 14.497 14.261 14.473 14.238 12.435 12.665 14.221 13.567 13.936 14.145 14.577 14.071 14.634 13.256 13.36 14.792 13.799 13.852 14.195 14.459 13.163 13.756 11.504 13.645 13.753 14.391 14.512 14.692 14.453 13.571 13.371 13.214 13.833 14.65 14.19 13.98 12.482 13.537 14.107 13.556 13.774 14.355 12.313 12.038 13.846 14.044 14.05 14.557 14.211 14.445 13.937 13.819 14.488 14.545 13.283 13.576 12.984 13.775 14.082 14.122 13.476 14.014 14.089 13.642 13.735 13.96 13.446 13.793 13.402 13.509 14.312 13.503 14.25 13.596 13.262 13.414 13.105 14.219 13.161 13.134 12.6 13.597 14.252 13.749 13.858 13.079 13.89 13.258 13.464 13.788 13.558 13.269 13.734 13.809 13.226 13.5 13.542 14.082 13.239 13.74 13.945 13.016 13.917 14.494 13.447 13.488 13.746 14.46 13.642 14.571 13.566 12.543 14.438 14.452 13.638 13.804 13.332 13.719 13.089 12.71 13.798 12.749 13.252 13.197 13.709 13.102 13.301 13.808 14.019 13.069 13.1 13.451 13.581 14.133 12.89 12.783 13.474 12.886 13.004 13.393 13.504 13.848 13.295 13.52 13.401 13.165 13.031 13.132 12.764 13.473 13.291 13.231 14.341 13.531 14.199 13.915 13.276 267.0734580_MZ Inosine Un 1.0 None None None None Inosine is a purine nucleoside that has hypoxanthine linked by the N9 nitrogen to the C1 carbon of ribose. It is an intermediate in the degradation of purines and purine nucleosides to uric acid and in pathways of purine salvage. It also occurs in the anticodon of certain transfer RNA molecules. (Dorland, 28th ed). C10H12N4O5, Allopurinol riboside, Arabinosylhypoxanthine None None None 17.61 18.198 18.254 18.192 18.677 19.01 19.029 17.943 17.504 18.097 17.434 19.188 17.934 18.438 18.71 19.224 18.219 18.689 18.52 19.225 18.899 19.434 18.755 17.95 18.099 17.741 18.24 18.571 18.478 17.69 17.797 17.589 17.198 17.515 18.108 17.623 17.676 18.211 17.969 18.757 17.903 18.804 17.331 18.143 17.314 17.73 17.182 19.362 18.311 18.358 18.339 18.609 17.586 17.413 17.325 19.198 18.869 19.033 19.819 18.361 18.73 17.401 17.026 18.821 18.836 18.339 18.35 18.034 17.563 19.657 19.132 18.462 17.863 17.725 18.901 18.159 18.194 18.108 17.265 17.52 19.437 18.59 19.013 18.944 18.352 18.045 18.257 18.334 18.442 18.825 18.486 18.943 18.058 17.308 17.622 18.073 17.185 17.875 17.629 17.746 18.416 18.074 19.823 18.583 17.145 17.492 16.805 18.636 17.795 18.183 17.95 16.834 18.681 18.022 18.659 18.417 19.078 18.941 18.627 19.462 18.433 18.2 19.061 18.625 18.231 15.675 15.904 18.546 17.729 18.906 18.379 17.07 19.409 18.626 18.46 19.249 16.88 16.224 15.974 17.758 17.749 18.187 18.396 17.916 18.493 18.764 18.425 17.897 19.106 18.643 18.162 18.412 17.722 18.575 18.115 18.953 18.985 17.925 18.061 18.326 18.712 18.984 16.724 16.868 18.583 17.532 19.358 18.512 17.744 18.17 18.355 19.048 19.051 19.464 18.608 18.791 18.898 18.778 18.011 18.484 19.095 19.496 18.936 18.96 19.806 18.786 17.832 18.328 17.938 19.103 17.815 17.579 18.192 18.662 18.252 17.807 18.157 18.508 18.424 18.233 17.98 18.512 18.386 18.8 17.886 17.87 17.888 18.823 18.931 17.954 18.638 18.995 17.927 17.536 18.183 18.005 17.974 19.658 17.818 18.046 15.803 16.448 18.797 17.036 17.866 18.385 15.506 15.559 18.382 19.249 18.781 18.676 19.147 18.331 17.629 18.102 18.153 18.17 18.259 17.792 18.195 18.884 18.172 17.768 17.987 18.927 18.82 18.051 17.812 18.536 19.222 18.839 18.27 17.851 18.445 17.225 18.0 19.216 18.545 18.756 18.591 18.426 18.231 17.645 18.369 17.987 18.719 19.894 18.487 18.285 18.599 19.031 19.002 17.468 19.897 18.561 19.304 18.134 17.164 18.849 18.801 17.973 18.26 19.578 18.575 18.37 18.235 18.968 18.676 18.911 19.147 18.503 17.351 19.163 18.403 19.469 17.697 17.314 17.838 17.927 20.245 18.562 18.934 18.315 17.945 18.545 18.492 18.273 18.208 19.323 18.325 19.154 18.754 17.946 17.999 18.819 18.646 19.111 19.082 19.167 18.451 19.188 18.648 18.177 18.125 18.157 17.954 17.394 18.417 18.94 18.924 18.6 18.703 18.358 16.821 16.725 19.444 20.105 18.386 18.781 19.411 18.295 17.771 17.539 17.766 18.987 17.886 17.795 18.3 18.723 18.278 18.032 18.309 17.88 17.492 17.582 17.936 17.895 17.86 18.958 18.672 17.693 17.829 18.088 17.906 18.571 18.774 19.571 17.459 18.101 19.898 17.833 17.912 18.697 19.343 19.164 18.525 18.143 17.23 17.794 18.632 19.171 17.907 18.692 17.965 18.808 18.357 18.261 18.22 18.363 19.408 18.205 19.08 17.934 18.545 18.129 19.144 18.701 18.546 17.874 18.514 18.084 18.063 19.388 18.323 18.407 18.569 18.186 18.202 17.515 19.331 18.457 18.228 18.672 18.419 18.166 19.1 19.062 17.966 19.666 18.215 17.288 18.682 18.442 18.247 17.937 18.031 18.363 19.424 18.677 18.337 17.926 17.424 19.155 17.826 17.744 17.973 17.883 18.455 17.879 17.632 18.937 17.941 17.099 19.199 17.692 18.604 17.372 19.058 17.296 16.857 19.283 18.914 18.228 19.295 19.783 18.942 19.134 18.099 18.877 19.641 19.043 19.171 18.608 18.325 18.829 18.277 18.317 17.797 18.77 18.573 18.325 19.024 20.261 18.058 18.751 17.98 18.752 19.274 19.152 18.608 18.626 18.951 18.8 18.369 17.479 17.923 18.485 18.392 18.347 18.14 18.82 18.42 19.276 18.444 18.111 18.125 17.937 18.677 18.938 17.533 17.848 18.557 18.66 17.61 17.964 17.876 18.164 18.217 18.244 18.336 17.717 17.983 18.623 18.892 19.883 17.809 18.641 17.956 18.447 18.591 19.513 18.745 17.643 18.121 17.89 18.13 17.987 18.959 17.858 17.834 19.471 18.528 18.554 18.638 19.007 19.733 18.319 17.468 17.104 19.18 17.238 17.815 18.069 18.887 17.589 17.231 18.032 18.287 19.033 19.174 18.466 18.086 17.669 17.563 18.153 17.983 17.651 18.754 19.396 18.636 19.182 19.211 17.842 18.343 17.91 19.435 17.525 17.415 18.031 16.374 17.687 17.593 17.846 17.244 18.027 18.66 18.63 18.538 17.655 17.508 17.198 18.673 18.512 17.223 17.665 18.178 18.64 19.077 18.043 17.899 18.936 18.154 18.64 17.932 17.885 17.428 17.586 17.494 17.885 17.501 18.26 18.699 17.952 17.95 17.458 17.781 17.79 274.0494119_MZ Paraoxon None None None None None None Paraoxon is an acetylcholinesterase inhibitor. It is an organophosphate oxon, and the active metabolite of the insecticide parathion. It is also used as an opthamological drug against glaucoma. Paraoxon is one of the most potent acetylcholinesterase-inhibiting insecticides available, around 70% as potent as the nerve agent sarin, and so is now rarely used as an insecticide due to the risk of poisoning to humans and other animals. It is easily absorbed through skin, and was used as an assassination weapon by the apartheid-era South African chemical weapons program Project Coast. O,O-Diethyl-O-p-nitrophenylphosphoric acid None None None 12.765 12.226 11.383 11.783 11.408 11.447 11.697 11.799 11.526 11.655 11.843 11.28 11.747 12.4 11.779 12.257 11.999 11.417 11.602 11.872 11.509 11.531 11.53 11.382 11.47 11.834 11.812 12.156 11.749 11.219 11.916 11.313 11.441 11.303 11.644 11.271 11.419 12.362 11.977 11.962 11.247 11.245 11.584 11.653 11.343 11.337 11.479 11.575 11.587 11.728 11.7 11.794 11.173 11.527 11.469 11.389 11.137 11.671 11.283 11.705 11.746 11.38 12.255 11.558 11.581 11.566 11.656 14.0 11.998 11.438 11.663 11.645 11.322 11.337 12.143 11.601 11.496 11.969 11.497 11.789 11.785 12.02 11.863 11.928 11.506 11.162 11.797 11.596 11.784 11.704 11.704 11.538 11.405 11.785 11.164 11.333 11.877 11.53 11.718 12.155 12.958 11.877 10.965 11.834 11.376 11.542 11.492 11.977 11.603 11.944 11.823 11.642 11.704 11.861 12.136 11.216 11.342 11.338 11.539 12.03 11.389 11.381 11.662 11.752 11.533 12.496 12.732 11.224 11.956 11.594 11.633 12.073 11.289 11.658 11.843 11.624 11.669 12.003 12.188 11.531 11.894 11.789 11.48 11.818 11.7 11.656 11.117 11.995 11.544 11.428 11.455 12.078 11.554 11.768 12.262 11.333 11.789 11.555 11.824 12.076 11.411 11.628 11.726 11.35 11.639 11.521 11.861 11.36 11.137 11.68 11.67 12.015 11.688 11.405 12.313 11.61 11.586 11.759 11.382 11.569 11.519 11.545 12.198 11.457 11.392 11.451 11.437 11.624 11.294 11.644 11.483 11.538 13.712 11.65 11.554 11.417 11.862 13.626 11.937 11.3 12.03 11.653 12.035 11.952 11.445 11.421 11.896 11.369 11.663 11.434 11.506 11.87 11.649 11.946 11.641 12.067 11.703 12.163 11.653 11.61 12.413 12.639 11.72 11.225 11.814 11.55 12.183 12.059 11.711 11.462 11.623 11.504 11.965 11.345 11.94 12.968 11.686 11.957 11.697 11.695 11.501 12.031 11.799 11.433 11.783 11.487 11.714 11.648 11.39 11.65 12.569 11.248 11.443 11.997 11.994 12.155 11.426 11.847 11.425 11.695 11.614 11.449 11.607 11.246 11.398 11.883 11.292 11.759 12.363 11.82 11.827 11.549 11.329 11.958 11.832 11.324 11.364 11.919 11.435 11.466 11.677 11.334 11.316 11.48 11.787 11.549 11.399 11.618 11.374 11.568 12.042 11.976 11.722 11.341 11.721 11.735 11.885 11.722 11.648 11.45 11.645 11.087 11.141 12.099 12.026 11.587 11.702 11.76 11.609 11.835 11.825 12.046 11.478 11.986 11.728 11.537 11.564 11.691 11.807 11.947 11.564 11.636 11.348 11.859 11.871 11.865 11.829 11.757 11.595 11.152 11.921 12.008 12.347 11.534 11.569 11.363 11.688 11.717 11.585 11.602 11.557 12.028 11.834 11.759 12.023 11.591 11.756 11.743 11.768 11.606 11.996 12.435 11.749 11.419 12.09 12.147 12.014 11.53 11.508 12.038 11.718 11.551 11.279 11.926 11.696 11.823 11.633 11.525 11.569 11.859 11.573 11.577 11.91 11.672 11.724 11.661 11.467 11.955 12.077 12.051 11.461 11.65 11.646 11.572 11.461 11.406 11.777 11.421 11.987 11.641 11.551 11.301 11.826 11.374 11.45 11.492 11.693 11.166 11.986 11.829 11.573 11.844 12.355 11.609 11.584 11.708 11.456 11.84 11.445 11.719 11.579 11.86 12.491 11.787 11.944 11.726 11.643 11.859 13.635 11.754 11.51 12.687 11.965 11.463 11.496 11.282 11.856 11.721 11.189 11.62 12.262 11.975 11.57 11.819 11.496 11.671 11.489 12.672 11.751 11.776 12.125 11.553 11.815 11.953 11.6 12.033 11.814 11.728 11.983 11.753 11.793 11.57 11.597 11.713 11.565 11.674 11.828 11.583 11.591 11.943 11.627 11.496 12.716 11.282 12.323 11.598 12.598 12.395 12.089 13.259 11.233 11.391 11.602 11.412 11.611 11.809 11.815 11.674 11.185 11.738 11.93 11.686 11.627 11.192 11.625 11.914 11.809 11.469 11.691 11.767 11.854 11.724 11.335 11.601 11.248 12.174 11.405 11.655 11.591 11.775 11.537 11.627 11.535 11.433 11.524 11.731 11.423 12.06 11.727 11.528 12.213 12.002 11.804 11.477 11.796 11.841 11.38 11.583 11.895 11.895 11.973 11.68 11.748 11.757 11.941 11.786 11.711 12.001 11.619 11.554 11.896 11.584 11.578 12.209 11.905 11.504 11.712 11.415 11.677 11.385 12.127 11.557 11.632 11.862 11.674 12.254 11.755 11.7 11.895 11.767 11.475 11.26 11.601 11.757 12.19 11.665 11.835 11.548 11.858 11.628 11.62 11.568 11.542 11.809 11.632 11.825 11.136 12.029 11.302 11.676 11.939 11.426 11.604 11.759 11.738 11.753 12.125 12.123 11.364 11.561 11.463 12.18 11.598 14.114 11.949 11.865 12.119 11.122 11.993 11.68 11.605 11.759 11.789 12.18 11.669 12.15 12.073 11.796 12.172 11.883 11.851 11.751 12.101 11.608 11.739 11.312 11.994 11.548 275.0171116_MZ 6-Phosphogluconic acid Un 1.0 None None None None Intermediate in the Pentose phosphate pathway (KEGG). C6H13O10P None None None 11.308 11.792 11.965 11.946 11.864 12.014 11.674 11.719 11.879 12.257 11.952 11.788 11.798 12.181 12.236 12.181 12.081 11.927 12.384 12.619 11.965 12.425 11.735 12.11 11.887 11.955 11.852 12.103 11.777 11.882 12.083 12.023 12.181 12.211 11.804 11.773 11.761 11.844 12.184 12.254 12.362 11.95 11.945 11.678 11.914 11.863 11.704 12.024 12.125 12.04 11.987 11.951 14.378 11.952 11.806 11.58 11.789 11.826 11.979 11.467 11.967 11.828 12.033 12.266 12.287 11.904 11.957 12.052 11.924 11.996 12.032 12.011 12.049 12.131 11.795 11.768 11.763 11.459 11.656 11.939 12.353 11.892 11.982 11.798 11.651 12.38 11.92 11.78 11.9 11.972 11.933 12.049 11.755 11.755 12.037 12.864 11.86 11.782 11.798 11.535 12.326 11.743 12.537 11.927 12.047 11.93 11.737 11.945 11.826 11.968 12.059 12.041 11.671 12.0 12.235 12.081 12.071 11.712 11.689 12.044 11.821 12.317 11.716 11.673 11.593 11.776 11.896 11.804 11.973 11.837 11.678 12.161 12.015 11.915 12.186 11.876 11.577 11.714 12.155 11.726 11.858 11.788 11.504 11.942 11.535 11.733 11.696 11.865 12.508 11.693 11.886 12.474 11.734 11.499 11.964 11.738 12.082 11.899 11.893 12.246 11.915 11.826 11.923 12.121 12.118 11.71 12.046 11.775 11.92 11.985 11.913 11.937 11.869 11.69 12.545 12.13 11.903 11.946 11.891 12.065 11.806 11.675 11.913 11.729 12.104 11.925 12.512 11.657 11.973 12.103 12.109 11.814 12.04 12.455 11.814 11.853 11.794 12.015 11.875 11.784 12.009 11.887 12.112 12.447 11.717 11.985 12.013 11.721 12.049 11.925 12.389 11.979 11.949 11.694 11.875 11.833 12.172 11.935 12.029 11.854 11.767 12.143 11.927 11.837 12.049 12.079 12.245 12.321 12.001 11.854 11.828 11.871 11.945 11.919 11.712 11.199 11.818 11.734 12.219 12.11 11.948 11.915 11.888 11.778 11.807 12.281 11.805 11.905 11.853 12.214 12.028 12.785 11.791 11.924 12.351 11.788 11.877 11.725 11.501 11.877 11.817 11.792 11.452 11.553 11.958 12.098 12.3 12.475 12.049 12.112 11.838 11.814 11.69 12.572 12.156 11.925 11.801 12.028 11.568 11.797 11.649 11.845 11.567 11.584 11.9 11.961 11.833 11.91 11.782 11.867 11.823 12.316 11.792 12.048 11.925 11.868 11.792 11.824 11.991 11.706 11.884 11.77 11.806 11.905 11.864 11.822 11.993 12.08 12.105 11.811 12.193 12.089 11.909 11.688 11.825 11.808 11.849 11.995 11.875 12.022 11.583 11.741 11.917 11.817 11.578 11.67 11.645 11.715 11.866 11.924 11.798 12.012 11.805 11.895 11.803 11.818 11.82 11.673 11.985 11.85 11.962 11.743 11.758 12.061 12.116 11.966 11.81 12.435 12.025 11.989 11.832 11.86 12.028 11.652 11.643 12.315 12.069 11.74 11.572 11.985 12.23 11.782 11.9 12.3 11.838 11.747 12.257 11.822 12.125 11.968 11.968 11.874 11.989 12.263 11.884 11.89 12.218 11.685 12.091 12.041 11.951 12.084 11.893 11.966 11.902 12.387 12.0 11.965 12.008 11.674 11.745 12.186 11.788 11.921 11.813 11.86 11.956 12.098 12.258 11.924 11.891 11.868 12.031 11.761 11.989 11.672 11.862 11.934 11.887 11.985 12.628 11.911 11.911 11.734 12.069 12.194 12.647 12.142 12.447 11.821 11.886 11.415 11.649 11.675 11.631 11.94 11.584 12.279 11.864 11.786 11.529 11.383 11.922 12.059 11.797 11.936 12.024 11.691 12.121 11.931 11.916 11.788 12.472 12.049 11.853 11.648 11.641 11.613 12.069 12.009 11.819 11.974 11.926 11.805 11.919 12.573 12.081 11.74 11.875 12.107 12.234 11.966 11.509 11.705 11.935 12.081 11.78 11.61 11.641 11.711 11.869 11.958 12.126 12.135 11.746 11.855 12.713 11.741 12.086 11.893 11.746 11.848 12.196 11.698 11.909 11.764 11.831 11.995 12.229 11.86 11.79 12.486 11.738 12.144 11.998 11.672 12.414 11.864 11.879 12.279 11.58 11.788 12.268 11.888 11.996 11.942 12.018 12.227 11.927 11.834 12.207 12.308 11.895 12.088 12.345 12.352 11.864 12.043 12.014 12.378 12.202 12.14 12.347 11.973 11.833 11.851 11.954 11.989 11.643 11.95 12.108 11.844 12.088 12.493 12.571 12.008 12.3 11.753 11.973 11.819 12.293 11.933 11.839 12.019 12.004 12.005 11.998 11.977 12.022 12.196 12.401 12.138 11.951 11.583 11.944 11.76 12.144 11.704 11.699 11.836 11.504 12.44 11.707 11.921 12.005 11.752 11.984 12.18 11.823 11.527 11.686 11.688 12.61 11.393 11.684 11.679 12.287 11.939 12.413 11.656 11.658 11.716 11.675 12.262 11.863 12.147 11.903 11.924 12.02 11.7 11.884 11.6 11.916 11.74 11.634 12.616 11.876 11.887 11.893 11.821 11.87 11.83 11.669 11.525 11.908 11.273 12.161 11.965 275.1249174_MZ Saccharopine Un 1.0 None None None None Saccharopine is an intermediate in the degradation of lysine, formed by condensation of lysine and alpha-ketoglutarate. The saccharopine pathway is the main route for lysine degradation in mammal and its first two reactions are catalyzed by enzymatic activities known as lysine-oxoglutarate reductase (LOR) and saccharopine dehydrogenase (SDH), which reside on a single bifunctional polypeptide (EC EC 1.5.1.8, LOR/SDH). The reactions involved by saccharopine dehydrogenases have a very strict substrate specificity for L-lysine, 2-oxoglutarate and NADPH. LOR/SDH has been detected in a number of mammalian tissues, mainly in the liver and kidney, contributing not only to the general nitrogen balance in the organism but also to the controlled conversion of lysine into ketone bodies. A tetrameric form has also been observed in human liver and placenta. LOR activity has also been detected in brain mitochondria during embryonic development, and this opens the question of whether the degradation of lysine has any functional significance during brain development and puts a new focus on the nutritional requirements for lysine in gestation and infancy. Finally, LOR and/or SDH deficiencies seem to be involved in a human autosomic genetic disorder known as familial hyperlysinemia, which is characterized by serious defects in the functioning of the nervous system, and characterized by deficiency in lysine-ketoglutarate reductase, saccharopine dehydrogenase, and saccharopine oxidoreductase activities. Saccharopinuria (high amounts of saccharopine in the urine) and saccharopinemia (an excess of saccharopine in the blood) are conditions present in some inherited disorders of lysine degradation. (PMID: 463877, 10567240, 10772957, 4809305). C11H20N2O6 None None None 13.184 12.55 13.391 12.529 12.928 13.38 11.844 11.935 12.047 12.118 12.819 13.105 13.269 12.5 11.863 11.478 12.241 13.822 12.273 12.45 12.288 12.838 12.824 12.088 12.892 13.358 12.318 12.38 13.257 13.942 12.839 12.363 13.175 12.789 12.391 12.944 12.458 11.695 12.274 11.814 11.844 11.704 11.899 12.368 13.794 12.624 13.003 12.311 12.199 12.353 12.827 12.432 13.594 12.317 12.145 11.67 11.695 12.027 12.226 12.799 11.883 12.406 12.181 12.007 11.42 12.099 12.727 11.886 12.401 11.748 11.692 12.76 11.826 12.576 13.212 13.482 12.727 12.345 11.603 12.925 11.452 12.263 12.483 13.09 12.506 11.865 11.971 12.444 12.48 12.803 12.318 12.495 12.73 12.169 12.715 13.013 12.908 12.682 12.014 12.293 12.136 12.061 11.578 11.844 12.869 12.244 12.762 12.073 12.384 12.111 12.344 12.21 12.024 12.31 12.212 12.754 12.327 13.842 11.613 11.849 12.31 11.84 11.622 13.127 13.453 12.66 12.615 12.915 13.992 13.339 13.324 13.143 13.069 13.015 12.298 12.744 11.936 12.518 12.258 13.184 12.831 13.009 13.187 12.825 13.411 12.274 13.52 12.911 12.814 13.011 14.589 12.369 12.958 13.477 12.252 12.466 12.15 12.356 11.739 12.632 12.118 12.108 13.313 12.672 12.184 12.424 12.319 12.971 13.418 12.274 11.735 11.568 11.643 11.654 13.209 13.187 13.374 12.465 11.953 12.349 12.59 12.995 12.839 12.795 13.171 11.862 12.274 11.898 12.367 11.941 13.032 13.812 14.118 12.727 13.768 13.246 12.841 12.234 12.305 12.901 12.439 12.246 11.919 12.283 12.316 12.47 13.175 12.083 12.19 12.573 12.566 12.143 11.754 12.154 13.871 12.242 12.544 12.496 13.212 12.199 12.488 12.134 13.621 12.73 12.077 12.191 12.646 12.545 12.355 12.28 12.7 12.593 13.542 12.673 11.767 12.063 13.16 12.527 12.319 11.675 12.986 11.873 12.814 14.15 12.614 11.918 12.224 11.959 12.217 12.793 12.313 12.607 12.313 12.51 12.733 12.986 14.536 12.758 13.891 13.017 14.215 13.708 12.502 13.911 13.21 11.916 12.051 12.128 13.359 13.139 13.447 13.152 13.181 13.061 12.538 12.26 13.286 14.051 13.214 12.175 12.28 12.083 13.777 12.802 11.987 12.457 12.51 12.951 13.043 12.458 13.019 12.122 13.414 13.489 11.903 13.127 12.115 12.466 13.065 13.009 13.802 14.56 14.099 12.917 12.3 13.135 12.598 12.851 12.202 12.95 13.255 12.812 12.985 12.748 12.748 12.864 12.845 12.444 12.584 12.271 11.976 12.157 12.549 12.042 12.544 12.406 12.33 12.073 11.924 13.106 12.131 12.551 13.269 12.703 12.532 13.845 12.559 11.845 12.706 14.212 12.694 13.271 13.981 13.696 13.923 12.867 12.853 13.041 12.718 11.998 12.497 12.803 13.301 13.929 12.323 12.693 12.714 12.558 13.628 12.265 12.369 13.432 14.093 12.275 11.983 12.78 12.283 11.906 11.804 11.444 12.984 11.914 11.487 12.401 11.973 12.008 13.839 13.104 12.992 12.73 13.159 12.274 12.925 12.063 11.578 13.028 12.687 13.667 12.779 12.693 12.688 12.7 11.956 12.071 11.976 12.452 11.636 12.396 12.076 11.435 11.377 12.393 12.339 11.649 11.755 12.025 12.613 11.996 12.407 12.983 13.299 12.317 12.551 13.247 13.151 12.599 12.067 12.106 12.287 11.933 11.928 11.627 11.798 12.481 12.003 13.142 11.809 11.737 12.077 12.039 11.639 11.797 11.793 12.724 12.064 12.403 13.134 12.44 11.87 12.156 12.763 13.309 12.639 12.452 13.307 12.55 12.012 12.724 12.748 12.252 12.031 12.353 12.217 12.162 13.377 12.683 13.819 13.023 14.28 12.118 12.589 12.57 12.396 13.097 12.599 12.469 13.663 12.53 12.563 13.781 12.554 12.243 12.749 11.643 12.146 13.31 13.87 12.222 13.032 12.813 13.071 11.85 12.934 13.41 11.938 12.045 13.106 13.142 12.874 11.682 14.372 13.545 13.438 13.515 12.777 12.6 11.897 11.454 13.443 13.436 13.801 14.247 13.091 13.63 12.725 12.718 12.522 13.046 12.904 12.2 12.289 13.439 12.358 12.469 11.942 11.409 12.076 13.408 12.95 12.054 12.595 13.188 12.519 13.474 13.441 12.719 12.338 13.41 13.122 12.634 13.828 12.718 12.612 11.959 12.55 12.562 12.647 12.112 12.492 11.762 11.659 11.947 12.333 12.525 12.575 12.808 12.93 12.759 12.624 12.836 11.723 12.526 11.907 13.373 12.158 12.297 13.24 12.019 12.169 12.205 12.183 11.798 12.884 11.777 12.082 12.274 11.925 11.991 11.881 12.494 12.055 12.192 11.703 12.242 12.005 13.232 14.008 11.712 12.234 11.921 11.909 12.352 12.142 12.272 12.012 12.481 13.235 11.455 12.393 11.896 13.419 12.502 12.023 11.645 11.901 12.376 12.231 11.734 12.315 12.43 12.613 11.639 11.755 12.935 12.299 12.187 12.225 13.563 275.2010857_MZ Stearidonic acid Un 1.0 None None None None Stearidonic acid is found in dietary plant oils which are metabolized to longer-chain, more unsaturated (n-3) PUFA. These oils appear to possess hypotriglyceridemic properties typically associated with fish oils.(PMID: 15173404). Stearidonic acid may be used as a precursor to increase the EPA content of human lipids and that combinations of gamma-linolenic acid and stearidonic acid eicosapentaenoic acid can be used to manipulate the fatty acid compositions of lipid pools in subtle ways. Such effects may offer new strategies for manipulation of cell composition in order to influence cellular responses and functions in desirable ways. (PMID: 15120716). C18H28O2, 19-Norandrosterone, 19-Nor-5-androstenediol, 19-Noretiocholanolone None None None 15.0 13.805 13.646 13.797 13.194 14.027 13.14 15.002 12.795 13.378 13.092 13.181 13.185 12.999 13.38 13.979 12.921 13.124 13.029 13.183 12.613 13.699 13.417 13.085 12.903 13.108 13.87 12.849 12.801 13.32 13.394 13.122 13.393 13.523 12.895 13.469 12.497 11.819 12.7 12.908 13.129 14.091 12.425 12.379 13.836 12.981 13.749 13.004 14.062 14.45 13.041 13.162 13.511 12.547 12.663 14.072 13.527 12.561 12.657 12.794 13.762 13.081 12.271 13.053 13.102 14.536 15.823 12.882 12.486 12.66 13.245 13.778 13.196 13.099 13.429 13.682 13.599 13.249 13.394 12.987 12.878 13.976 14.196 13.203 14.193 13.151 13.096 14.313 14.494 14.539 13.556 13.564 13.887 13.18 14.394 13.158 13.363 13.932 13.196 13.196 13.333 12.582 13.616 13.7 12.776 12.775 12.698 13.319 13.35 13.269 12.678 12.649 14.107 14.261 14.571 15.682 12.727 13.814 13.165 13.053 13.741 13.905 13.224 13.467 13.407 14.841 14.673 12.686 12.516 13.926 14.169 12.608 12.972 13.237 13.475 13.519 13.232 15.244 14.291 13.064 12.737 13.209 14.806 13.062 14.303 14.349 14.464 13.334 12.82 14.256 13.479 13.234 12.885 13.427 13.616 13.619 13.488 13.565 14.694 14.464 12.75 12.885 13.319 13.317 13.831 13.449 14.444 14.403 13.874 13.325 12.65 12.541 12.523 13.833 13.053 13.276 13.546 13.188 12.879 12.786 13.395 13.256 13.01 14.075 12.766 13.903 12.697 13.03 13.509 12.876 13.027 13.726 13.888 13.769 13.526 13.184 13.047 13.529 13.462 13.736 12.809 13.859 13.054 12.694 12.844 13.118 13.213 12.527 12.544 12.539 12.626 12.726 13.428 12.519 13.387 12.943 13.373 12.702 13.252 13.237 15.149 14.897 12.866 13.362 15.29 13.935 14.653 14.636 12.444 12.954 13.906 13.93 12.987 13.904 12.805 12.611 14.54 13.191 12.935 12.957 13.84 14.526 14.565 15.148 13.941 14.128 12.756 14.405 14.886 12.923 13.773 13.916 13.838 12.524 13.348 12.862 13.984 14.017 14.231 12.996 12.675 13.468 14.768 13.854 13.459 13.712 14.093 13.111 13.295 13.203 13.393 14.472 13.522 12.677 14.453 14.254 13.341 14.516 13.165 13.525 13.961 13.134 13.615 14.054 13.819 12.324 12.554 12.675 13.111 13.482 13.318 13.341 13.722 13.433 13.479 13.717 12.848 12.783 13.105 13.358 14.021 13.399 14.637 13.801 12.666 13.175 12.854 13.095 12.8 13.364 13.414 13.875 14.158 12.592 12.955 13.034 12.844 12.883 13.774 13.679 13.451 13.419 13.284 13.828 13.916 13.837 13.319 12.448 12.604 14.453 12.533 12.771 13.536 13.161 12.527 13.328 13.867 12.232 13.915 14.266 13.209 13.663 13.595 13.251 13.153 12.882 12.278 14.206 13.981 13.723 12.393 12.507 13.245 13.807 14.269 12.53 13.042 13.184 13.32 13.346 12.912 13.257 14.202 13.038 12.689 13.16 13.035 12.049 12.551 13.174 12.711 12.663 12.719 12.814 13.954 13.21 13.235 12.701 12.503 12.337 13.404 12.938 13.042 12.402 13.166 13.775 12.886 12.984 14.327 13.832 15.295 15.492 12.912 13.532 14.538 13.703 12.46 13.587 12.568 12.723 13.115 12.946 13.764 14.469 14.598 14.156 13.373 12.708 12.838 13.023 12.702 13.753 13.825 13.972 14.296 13.02 12.503 13.586 14.13 12.413 12.815 13.988 12.822 14.644 13.46 14.297 14.346 13.866 12.958 14.508 12.547 12.528 14.271 13.604 13.142 13.485 13.488 13.65 13.837 13.583 13.568 13.859 12.96 12.839 14.015 12.801 12.677 13.828 14.212 12.585 12.778 14.698 12.734 13.094 13.713 14.136 14.139 13.625 13.358 13.244 13.901 13.128 15.176 13.691 12.182 12.965 13.496 12.786 12.591 13.501 13.905 13.466 14.173 13.171 14.513 13.885 12.557 15.424 14.886 13.448 13.007 13.331 12.813 13.196 13.172 13.583 13.444 12.725 13.194 12.764 13.021 14.272 14.663 13.026 13.561 12.576 12.938 12.569 13.398 13.469 13.593 14.538 14.001 13.877 12.453 13.389 12.807 12.889 12.944 13.51 13.063 13.65 12.332 13.457 12.924 13.901 14.358 13.476 14.381 14.09 13.643 14.056 13.73 13.638 13.721 12.981 12.6 13.655 13.525 12.84 13.905 13.276 13.159 13.51 13.513 13.288 14.144 13.364 13.056 12.993 13.343 13.574 13.822 14.34 13.496 13.27 13.397 13.454 13.699 13.079 14.191 14.947 13.412 13.546 12.584 12.499 13.246 12.839 12.856 13.28 13.728 12.431 13.247 12.633 12.388 12.687 14.042 12.991 12.649 14.448 13.111 13.717 12.693 12.441 13.562 13.187 13.824 12.589 12.528 13.291 13.427 12.382 12.687 13.427 13.041 12.831 13.628 13.016 12.657 12.717 12.361 12.676 12.641 13.132 13.116 13.139 12.44 12.227 12.197 12.461 12.793 13.214 13.164 15.044 14.766 14.342 12.684 13.552 277.2169946_MZ Alpha-Linolenic acid Un 1.0 None None None None Alpha-linolenic acid (ALA) is a polyunsaturated fatty acid (PUFA). It is a member of the group of essential fatty acids called omega-3 fatty acids. Alpha-linolenic acid, in particular, is not synthesized by mammals and therefore is an essential dietary requirement for all mammals. Certain nuts (English walnuts) and vegetable oils (canola, soybean, flaxseed/linseed, olive) are particularly rich in alpha-linolenic acid (ALA). Omega-3 fatty acids get their name based on the location of one of their first double bond. In all omega-3 fatty acids, the first double bond is located between the third and fourth carbon atom counting from the methyl end of the fatty acid (n-3). Although humans and other mammals can synthesize saturated and some monounsaturated fatty acids from carbon groups in carbohydrates and proteins, they lack the enzymes necessary to insert a cis double bond at the n-6 or the n-3 position of a fatty acid. Omega-3 fatty acids like a-linolenic acid are important structural components of cell membranes. When incorporated into phospholipids, they affect cell membrane properties such as fluidity, flexibility, permeability and the activity of membrane bound enzymes. Omega-3 fatty acids can modulate the expression of a number of genes, including those involved with fatty acid metabolism and inflammation. Alpha linolenic acid and other omega 3 fatty acids may regulate gene expression by interacting with specific transcription factors, including peroxisome proliferator activated receptors (PPARs) and liver X receptors (LXRs). C18H30O2, Gamma-Linolenic acid None None None 17.517 17.114 16.467 16.547 16.26 17.238 16.5 18.508 15.869 15.637 16.128 16.035 15.445 15.86 16.344 16.972 16.311 16.257 16.45 16.016 15.794 16.748 16.649 15.319 15.833 14.816 16.596 16.636 16.012 16.048 15.822 15.892 16.276 16.607 15.781 17.028 15.63 14.602 15.824 16.339 16.541 17.833 15.216 15.422 14.748 16.15 17.713 15.803 16.333 17.183 16.03 16.04 15.879 15.016 15.903 17.63 16.887 16.097 15.707 15.473 17.174 16.252 16.043 16.163 16.306 17.086 17.827 16.092 15.379 16.026 17.074 16.634 16.2 16.733 15.968 16.962 17.09 16.223 17.167 15.957 16.428 16.444 16.624 15.93 17.48 16.481 16.247 17.514 18.133 18.067 15.761 16.108 16.987 16.44 17.414 16.24 16.476 16.79 16.072 16.558 16.17 15.255 16.594 16.506 15.721 16.073 15.415 16.44 16.561 16.062 15.599 15.337 17.044 17.451 16.958 18.226 15.801 16.235 16.434 16.311 16.64 16.436 16.515 15.038 15.524 17.889 17.924 16.223 15.416 16.447 16.56 15.311 16.016 16.371 16.848 16.742 16.527 18.442 17.789 16.9 15.623 16.43 17.178 16.309 17.094 17.268 17.538 15.758 15.902 17.254 16.705 16.618 16.153 15.599 16.769 16.834 16.65 16.87 17.977 17.689 15.762 15.79 16.178 16.483 16.699 16.02 15.307 17.596 17.505 16.518 16.015 15.446 15.37 17.127 16.135 16.999 16.576 16.72 16.397 15.953 16.245 16.214 16.361 17.179 15.451 17.151 15.909 15.935 16.067 15.645 15.214 15.097 16.292 17.212 16.843 16.306 15.771 16.493 16.541 16.856 15.544 17.488 16.368 15.404 15.5 16.164 15.651 15.319 15.293 16.222 15.264 15.565 16.59 15.292 17.002 16.271 16.095 15.415 15.691 16.415 17.887 17.843 15.672 16.498 18.37 16.952 17.907 18.115 14.899 15.967 17.526 17.398 15.903 17.188 16.151 16.58 17.325 16.524 15.974 16.036 17.533 18.079 17.686 17.947 17.414 17.398 16.578 17.391 17.95 16.282 16.901 17.306 16.173 15.607 16.406 14.805 16.977 17.349 17.405 16.262 15.481 17.056 17.875 16.195 16.271 16.707 16.371 15.941 16.388 15.619 15.909 17.318 17.145 15.696 17.512 17.951 16.31 16.555 15.399 16.249 16.336 16.39 16.562 16.568 16.187 15.012 15.405 15.391 16.075 16.745 16.437 16.069 17.046 16.025 16.511 16.552 16.278 15.515 16.123 16.029 16.611 16.788 17.413 16.93 15.944 16.143 15.639 16.065 15.126 16.12 16.394 17.2 17.128 15.534 16.454 15.685 15.555 15.423 16.663 16.732 17.099 16.562 16.625 16.908 16.897 17.001 16.39 15.561 15.856 15.572 15.396 15.465 16.662 16.481 15.85 16.277 17.17 15.245 17.441 16.028 16.713 17.262 17.314 16.52 15.64 15.999 15.416 16.247 16.042 16.995 15.758 16.204 16.766 15.616 17.188 15.874 16.042 16.493 16.486 16.656 15.905 16.616 16.657 15.592 14.848 16.395 16.042 14.809 15.507 16.745 15.197 16.12 16.004 16.023 16.751 16.577 16.496 15.201 15.41 14.925 16.892 15.943 15.947 14.937 16.153 17.017 15.848 16.058 17.153 17.193 17.686 18.529 15.709 16.54 17.604 16.852 14.48 16.65 15.394 15.528 16.33 16.089 17.359 17.16 17.776 16.95 16.344 15.478 15.358 15.344 15.756 16.782 17.399 16.256 16.961 16.237 15.834 16.722 17.144 15.609 15.934 16.962 16.18 18.261 16.871 17.828 17.383 17.325 15.936 17.5 15.603 15.942 16.601 16.429 16.052 16.662 16.98 16.99 16.803 16.617 16.081 16.675 16.067 15.896 17.005 16.257 15.822 16.417 16.599 16.055 16.282 17.88 16.009 16.057 16.399 16.977 17.053 16.25 16.272 16.505 16.589 16.019 18.112 16.084 14.655 15.191 15.872 15.621 15.603 15.947 16.84 16.603 17.126 16.258 17.04 16.103 15.552 18.09 17.3 16.13 14.819 16.703 15.679 16.552 16.473 16.456 16.678 16.146 15.865 15.548 16.354 18.118 18.367 16.241 17.17 15.783 15.858 15.801 16.314 15.783 17.162 17.353 15.19 17.359 14.618 16.621 15.45 15.811 15.917 16.654 15.987 15.621 15.199 16.816 16.155 16.557 17.827 16.558 17.63 17.234 16.308 17.192 16.672 15.347 15.973 16.256 15.486 16.434 16.758 15.906 15.117 17.385 16.346 16.51 16.388 16.2 16.255 16.795 16.467 16.439 16.707 16.651 17.057 16.582 16.325 15.941 16.37 16.387 16.826 15.831 17.376 17.95 16.705 14.921 14.707 15.132 15.577 16.16 15.41 15.927 16.045 15.315 15.833 15.578 15.561 15.47 17.768 16.22 15.449 17.847 16.048 17.362 15.719 16.107 17.101 16.841 17.415 15.783 15.079 16.018 16.816 15.132 16.178 16.672 15.415 15.914 16.075 16.668 15.722 15.536 14.976 15.27 15.458 15.726 16.197 16.333 15.398 14.971 14.784 14.999 15.197 16.661 16.369 17.423 17.161 17.515 14.971 14.735 279.2329303_MZ Linoleic acid Un 1.0 None None None None Linoleic acid is a doubly unsaturated fatty acid, also known as an omega-6 fatty acid, occurring widely in plant glycosides. In this particular polyunsaturated fatty acid (PUFA), the first double bond is located between the sixth and seventh carbon atom from the methyl end of the fatty acid (n-6). Linoleic acid is an essential fatty acid in human nutrition because it cannot be synthesized by humans. It is used in the biosynthesis of prostaglandins (via arachidonic acid) and cell membranes. (From Stedman, 26th ed). C18H32O2, Bovinic acid, 9E,11E-Octadecadienoic acid, 10E,12Z-Octadecadienoic acid, Linoelaidic acid None None None 19.873 19.959 18.996 18.499 18.87 19.99 19.999 20.512 18.536 18.624 18.739 18.737 17.799 18.412 18.735 19.323 18.786 19.496 19.156 18.509 18.919 19.726 19.637 17.712 18.896 17.606 19.363 18.768 18.416 18.639 18.211 18.215 18.646 18.939 18.535 20.101 18.427 17.268 18.557 18.982 19.537 20.82 18.127 18.32 17.444 18.803 20.742 18.462 18.355 19.468 18.578 18.82 18.835 17.375 18.865 20.451 19.461 19.348 18.767 18.642 19.669 19.221 18.306 18.776 18.796 19.188 19.491 18.782 18.25 19.417 20.434 19.138 18.624 19.474 18.288 19.664 20.194 19.151 20.614 18.707 18.898 18.298 19.114 18.272 20.5 19.98 19.019 20.042 20.369 20.462 17.932 18.589 19.474 19.01 19.607 18.877 19.102 19.093 18.941 19.619 18.705 18.13 19.614 19.458 18.642 19.448 18.364 19.187 19.416 18.61 17.847 18.046 19.67 19.984 19.034 20.514 18.866 19.672 19.32 19.265 19.653 19.064 19.263 18.022 18.312 19.977 20.652 19.786 18.308 19.052 18.979 17.841 18.962 18.862 19.322 19.837 19.44 20.972 20.42 19.639 18.799 19.259 19.892 18.92 19.678 19.989 19.777 18.058 18.724 19.724 19.424 19.777 19.184 18.396 19.786 19.785 19.441 19.602 20.098 19.826 18.996 18.844 18.98 19.204 19.626 18.598 17.765 20.107 20.247 19.666 18.957 18.227 18.282 19.902 18.271 19.243 19.176 18.944 19.352 18.749 18.69 18.724 18.965 19.614 18.064 20.206 18.455 18.389 18.89 18.145 18.072 18.114 18.35 19.315 19.568 18.745 18.466 18.978 19.69 19.55 18.103 19.921 19.521 18.13 18.192 19.056 17.834 18.302 18.055 18.796 17.875 18.195 19.729 18.084 19.074 18.892 18.519 18.118 18.121 18.844 19.857 19.959 18.56 19.434 20.329 19.143 20.403 20.62 18.03 19.298 20.394 20.319 18.774 20.683 19.133 20.635 19.902 19.188 19.147 18.675 20.091 20.147 20.036 20.127 19.898 19.581 19.981 20.459 20.664 19.565 19.917 19.555 18.641 18.296 19.016 17.41 19.76 19.804 20.089 19.335 18.047 19.73 19.956 19.332 19.441 19.329 18.617 18.93 18.518 17.816 18.685 19.329 19.846 18.318 19.731 20.731 19.31 18.921 18.289 18.911 18.748 19.2 19.501 19.327 18.757 17.635 18.402 18.1 19.221 19.459 18.937 18.368 19.805 18.827 18.798 18.838 19.204 17.547 18.837 18.32 19.449 19.789 20.055 18.976 18.236 18.802 18.276 18.171 17.787 18.75 18.562 19.538 19.397 18.505 19.39 18.434 18.264 18.581 19.289 19.311 19.942 19.009 19.423 19.44 19.486 19.382 18.553 18.153 18.987 18.647 17.962 17.893 19.151 19.031 18.458 18.994 19.86 18.675 19.773 18.202 19.096 19.769 19.821 18.911 17.663 18.938 18.272 18.564 18.295 19.352 18.614 19.022 19.665 18.547 19.482 18.664 18.709 19.655 19.255 19.175 18.581 19.185 19.499 17.942 17.381 19.46 18.724 18.339 18.505 19.853 18.393 19.441 19.009 18.52 19.217 19.481 19.12 17.903 18.217 17.299 19.612 18.944 18.86 17.862 19.242 19.791 18.441 18.741 19.433 19.674 19.932 20.724 18.62 19.512 20.547 19.848 16.997 19.794 18.224 18.2 19.467 18.977 20.797 19.739 20.529 19.497 18.945 18.421 18.599 17.525 19.013 19.54 20.582 18.374 19.252 18.94 19.144 19.511 20.093 18.86 18.83 19.711 19.367 20.593 19.504 19.96 19.897 19.902 18.915 20.157 18.621 19.375 18.953 19.231 18.733 19.36 20.12 19.764 19.57 19.398 18.329 19.14 18.935 19.027 20.205 18.937 18.422 18.855 19.121 18.961 18.95 20.243 19.151 18.729 19.007 19.965 19.266 18.8 18.604 19.606 18.968 18.759 20.49 18.676 17.366 17.256 18.545 18.918 18.103 19.045 19.498 19.665 20.147 19.353 19.507 18.219 18.016 20.235 19.713 18.955 17.539 19.278 18.616 19.587 19.273 19.182 19.731 19.096 18.487 18.416 19.099 20.329 20.44 19.286 19.908 18.724 18.547 18.816 19.861 18.8 19.914 19.761 18.072 19.992 17.462 19.345 18.125 18.332 18.657 19.406 18.387 18.047 17.61 19.409 18.789 18.456 20.348 19.369 20.32 19.894 18.461 19.91 19.354 18.069 18.711 19.284 18.565 19.203 19.965 19.088 17.95 20.525 18.996 19.064 18.911 18.71 18.457 19.743 19.581 19.327 19.58 19.194 19.95 18.618 18.823 18.293 18.995 18.856 18.964 18.265 19.827 20.341 19.734 17.545 17.647 17.687 18.473 19.254 18.133 18.687 18.408 18.085 18.333 18.344 18.454 17.779 20.944 18.815 18.069 20.373 18.269 19.615 18.143 19.415 20.205 19.348 19.57 18.741 17.762 18.778 19.455 17.779 19.385 19.312 18.039 18.317 18.598 19.23 17.8 18.505 17.668 18.021 18.042 17.921 18.389 19.159 18.226 17.8 17.435 17.67 18.118 19.16 18.226 19.265 18.811 20.498 17.948 17.54 282.0845456_MZ Guanosine Un 1.0 None None None None C10H13N5O5 None None None 16.049 14.106 14.762 14.14 14.229 16.036 15.391 14.535 14.387 13.735 14.151 15.06 14.133 14.551 14.403 14.806 15.321 14.614 14.332 15.736 14.974 15.475 15.493 14.315 14.295 13.959 14.513 14.613 14.536 14.554 13.548 13.167 13.547 13.5 14.268 14.164 13.905 14.805 15.068 14.876 14.666 15.344 13.765 13.903 13.731 13.94 13.324 13.903 14.304 14.687 14.214 14.648 12.843 13.387 13.948 15.5 15.352 14.516 14.471 14.648 14.246 13.697 13.955 15.157 14.308 13.883 15.234 14.719 13.973 15.191 15.466 14.425 14.036 14.328 15.572 14.922 14.796 14.318 14.237 13.794 16.201 14.47 15.297 14.541 14.751 14.653 15.177 14.77 15.356 15.149 14.543 14.614 14.309 14.306 14.139 14.572 13.609 14.032 14.853 14.846 14.386 14.458 14.922 13.674 13.996 14.244 13.683 14.251 15.255 15.366 13.611 12.95 15.438 14.497 14.507 14.418 15.428 15.857 14.73 15.426 14.827 14.352 14.989 14.61 14.134 12.717 13.055 15.124 13.666 15.26 14.537 13.356 15.098 15.795 14.453 15.092 14.099 13.466 13.29 14.866 14.265 14.03 15.558 14.438 14.926 14.58 14.237 13.949 14.559 14.844 14.78 14.576 14.869 15.367 14.601 15.16 14.136 14.206 15.027 14.376 14.67 14.589 13.668 13.243 15.263 14.965 14.424 14.644 14.332 14.501 15.099 14.611 14.687 15.969 14.213 14.831 14.438 14.06 14.925 15.119 14.259 14.894 14.848 15.267 15.4 14.659 13.742 14.427 15.106 15.332 14.393 13.836 14.625 14.467 14.732 14.4 14.371 14.627 14.819 15.05 14.873 14.876 14.823 14.57 14.34 14.361 13.78 14.067 14.331 13.661 14.24 14.532 14.544 13.987 14.029 14.763 14.378 15.508 14.234 14.842 13.043 13.271 14.569 12.888 14.621 14.368 13.117 13.181 14.291 14.91 14.661 14.757 14.469 14.895 14.762 15.749 14.809 14.459 14.524 14.473 14.635 15.283 14.924 14.569 14.591 14.94 15.404 14.799 15.177 15.668 15.561 14.248 15.275 13.929 14.872 14.189 14.04 15.241 14.336 14.643 14.101 14.356 15.033 14.686 14.97 14.3 15.073 14.52 14.2 14.106 14.48 15.137 14.69 13.82 15.1 15.329 15.804 14.307 13.977 14.243 15.186 14.481 14.632 16.227 14.6 14.423 14.359 13.994 14.376 15.149 15.487 14.017 14.032 14.595 14.162 14.892 14.603 13.799 13.788 14.359 16.171 15.472 15.526 14.56 14.489 14.316 14.086 14.9 13.994 14.794 13.772 14.703 14.509 15.383 14.776 15.333 15.233 15.141 15.168 14.657 14.37 15.107 13.872 15.007 14.772 14.949 14.489 13.783 14.491 14.142 14.289 14.434 14.084 13.911 13.227 13.321 15.082 15.894 14.577 14.286 14.943 15.065 14.611 13.897 13.898 15.034 14.292 14.84 14.532 15.106 14.467 14.825 14.995 15.12 14.638 14.428 14.69 15.191 14.575 14.747 14.867 14.303 14.75 14.429 13.801 15.36 14.805 15.669 13.785 14.012 15.413 14.514 13.845 14.71 15.347 14.675 14.599 14.33 13.5 13.39 14.123 15.195 14.484 14.758 14.319 14.723 14.305 14.04 14.784 14.719 16.003 14.908 15.178 14.587 14.478 13.973 15.182 15.4 14.471 14.052 14.509 14.323 14.548 15.214 15.417 14.899 14.956 14.554 14.836 14.184 13.647 15.426 15.039 15.251 15.257 14.757 15.042 15.236 14.674 15.246 14.967 15.097 14.506 15.095 14.669 13.976 14.742 15.028 14.865 15.556 14.223 15.105 13.975 15.528 14.35 14.766 15.048 14.594 15.717 14.812 13.833 15.492 14.974 14.29 15.503 14.517 14.967 14.684 15.161 13.996 13.988 15.903 14.995 14.982 15.429 15.235 14.502 15.579 14.33 14.816 15.232 15.128 15.238 15.407 14.014 14.507 15.158 14.056 14.212 15.141 15.367 14.234 15.397 15.89 14.267 14.279 14.239 15.657 16.114 15.767 14.869 14.626 14.8 15.008 15.369 14.132 14.276 13.059 14.056 14.768 14.241 14.736 15.32 14.577 13.591 14.579 14.084 13.954 15.161 14.823 14.564 14.724 14.645 14.965 14.856 14.215 13.958 13.69 14.204 14.987 14.965 14.238 15.041 14.773 14.532 14.85 14.195 14.426 14.341 14.381 14.307 15.559 14.443 14.745 14.221 13.981 14.211 13.917 15.145 13.74 13.885 16.068 14.416 14.835 14.341 14.508 14.613 14.715 14.094 13.618 14.726 13.675 14.249 14.553 14.625 14.175 13.904 14.235 14.724 14.262 14.995 14.713 14.028 14.06 14.175 13.974 14.094 14.179 15.059 15.113 14.966 15.5 14.612 14.268 15.059 13.977 17.113 13.342 13.514 14.112 12.858 14.792 13.475 14.299 14.128 14.242 13.791 14.049 14.648 14.273 13.565 13.375 14.754 14.51 13.915 13.601 14.171 14.155 13.973 13.832 13.622 14.353 14.366 14.106 14.208 14.163 14.127 13.765 13.666 13.673 13.938 14.031 14.101 15.032 14.233 15.019 14.371 13.553 283.0679885_MZ Xanthosine Un 1.0 None None None None Biological Source: Xanthosine is produced by guanine-free mutants of bacteria e.g. Bacillus subtilis, Aerobacter aerogenes. Also reported from seeds of Trifolium alexandrinum Physical Description: Prismatic cryst. (H2O) (Chemnetbase) The deamination product of guanosine. Xanthosine monophosphate is an intermediate in purine metabolism, formed from IMP, and forming GMP.(Wikipedia). Xanthylic acid can be used in quantitative measurements of the Inosine monophosphate dehydrogenase enzyme activities in purine metabolism, as recommended to ensure optimal thiopurine therapy for children with acute lymphoblastic leukaemia (ALL). (PMID: 16725387). C10H12N4O6 None None None 13.825 14.213 14.13 14.864 14.972 13.309 14.298 15.37 14.379 14.479 14.54 14.981 16.001 15.576 14.974 14.683 13.916 14.463 14.03 15.077 15.326 13.755 14.351 13.99 14.163 14.0 12.803 14.425 14.274 13.935 14.887 14.885 14.977 14.821 14.397 13.536 14.215 14.161 13.866 14.802 13.559 14.618 13.866 15.144 14.213 14.288 13.848 14.496 15.72 15.608 14.004 15.141 14.451 15.268 13.506 15.213 13.793 14.873 14.775 14.057 14.324 13.727 14.359 14.057 13.715 15.143 14.242 14.097 14.138 14.458 14.011 14.376 13.553 13.843 13.924 13.567 13.076 13.409 14.141 14.218 14.289 14.691 13.998 13.902 13.811 13.841 13.852 14.171 14.588 14.092 14.329 13.931 14.192 13.744 13.955 14.164 14.152 13.888 14.305 13.998 14.245 13.739 14.98 17.013 13.607 13.131 13.085 15.951 14.145 13.95 15.01 13.501 14.754 13.774 14.929 14.533 15.866 14.062 13.683 14.779 14.287 14.567 14.942 14.916 14.927 15.371 15.2 14.956 14.846 14.07 13.894 14.88 15.12 14.299 14.626 14.607 13.495 14.898 14.996 13.697 14.494 14.724 13.799 13.656 14.856 13.739 14.533 14.02 13.832 15.796 14.954 14.212 14.896 14.679 14.271 14.745 15.284 13.902 14.075 14.461 14.735 15.285 13.621 13.813 14.208 13.398 15.611 14.809 14.237 13.885 13.603 14.908 14.882 13.985 14.547 14.657 14.434 14.676 13.764 14.38 15.556 16.046 15.212 14.194 14.198 13.828 16.392 14.199 13.885 14.814 14.204 14.108 14.388 14.139 14.667 14.823 14.777 14.786 14.918 14.93 13.641 14.437 15.027 15.656 14.205 13.816 15.451 14.692 15.578 14.849 15.555 14.671 15.334 14.562 14.974 14.294 14.006 14.938 14.628 14.307 15.71 15.567 15.412 14.72 15.135 15.354 15.192 15.115 14.978 14.388 15.08 14.925 15.932 14.691 13.279 14.396 14.39 14.262 14.38 13.852 13.827 14.185 14.231 13.594 14.666 13.693 14.524 13.895 13.987 14.048 14.168 15.369 14.347 14.743 14.248 13.514 15.057 14.339 14.28 15.839 15.167 14.587 14.897 13.863 13.752 14.589 14.255 14.736 15.039 14.727 14.557 14.192 15.667 15.143 14.009 14.673 14.648 14.287 13.897 15.745 14.588 13.14 16.005 15.245 15.26 14.498 14.415 15.664 15.029 14.431 15.085 14.83 13.582 15.351 14.557 15.025 13.348 13.996 14.955 14.588 15.958 14.545 14.326 14.487 13.787 14.369 14.574 14.157 14.542 15.377 14.963 14.913 15.656 13.463 13.531 13.992 13.908 14.854 14.294 14.061 14.394 14.736 15.261 14.056 14.073 14.506 15.273 14.827 14.61 14.188 14.788 14.863 14.666 14.204 14.187 13.933 14.325 14.212 14.798 14.579 14.485 14.061 13.872 14.481 14.016 14.758 14.072 14.44 14.375 14.482 14.563 14.296 14.688 13.909 14.071 13.085 14.032 13.469 13.882 15.277 15.105 13.9 14.232 15.155 13.718 13.536 14.773 14.348 14.533 14.866 14.27 14.226 14.945 15.303 14.486 14.52 14.508 15.324 15.351 14.986 16.348 14.343 15.249 16.165 15.117 15.188 14.655 15.271 15.048 14.973 15.43 14.824 13.72 13.257 15.199 15.206 15.152 14.853 15.743 13.582 14.675 14.263 14.242 15.664 15.074 14.993 15.879 14.809 14.36 13.956 14.868 13.858 14.131 14.826 14.14 14.194 15.246 14.324 14.07 15.233 14.219 14.149 14.731 14.646 14.101 14.275 14.239 14.284 14.543 15.218 14.776 14.519 13.628 14.54 13.795 13.572 14.982 14.672 15.266 14.241 15.201 15.124 13.665 13.17 14.811 13.606 14.203 14.389 14.005 13.951 13.386 14.409 15.084 13.798 15.121 14.856 15.076 14.78 14.58 15.111 15.082 14.964 15.05 14.411 17.081 15.997 13.93 15.136 14.903 13.73 14.31 13.702 15.187 14.524 15.16 14.873 14.799 14.297 14.565 14.718 14.859 14.36 15.273 15.156 14.72 14.16 14.857 16.068 14.53 14.686 14.338 14.691 14.063 14.37 13.344 13.862 14.167 14.368 14.387 14.287 13.858 14.649 13.896 14.871 14.322 14.672 14.331 15.557 14.134 14.735 14.454 14.473 14.24 14.707 14.788 15.487 13.626 15.499 14.816 15.783 15.4 15.141 15.571 13.16 13.612 14.033 14.835 14.396 13.706 14.195 13.631 15.103 14.974 14.513 15.015 15.193 15.214 13.974 13.905 13.653 14.444 14.198 13.91 15.116 15.447 13.911 13.371 13.872 15.215 15.539 15.334 14.286 14.382 14.855 13.232 14.532 14.172 14.772 14.766 14.581 14.572 13.895 15.283 13.743 13.154 14.736 14.61 14.431 14.571 13.696 13.28 13.762 15.753 13.908 13.494 14.459 14.677 15.217 14.658 14.029 13.772 13.812 14.344 14.87 14.196 14.164 14.429 15.157 15.864 14.058 15.193 14.531 14.101 14.312 13.902 14.225 13.559 14.212 14.819 14.326 13.383 14.655 15.153 14.302 14.619 14.123 15.0 14.41 283.2070000_MZ Retinal Un 1.0 None None None None Retinal is a carotenoid constituent of visual pigments. It is the oxidized form of retinol which functions as the active component of the visual cycle. It is bound to the protein opsin forming the complex rhodopsin. When stimulated by visible light, the retinal component of the rhodopsin complex undergoes isomerization at the 11-position of the double bond to the cis-form; this is reversed in "dark" reactions to return to the native trans-configuration. C20H28O None None None 12.336 12.507 12.141 11.962 12.628 12.153 12.047 12.807 12.291 13.127 12.077 12.186 11.743 11.896 11.619 11.995 11.83 12.818 12.367 12.986 12.498 12.34 11.975 12.567 12.452 12.391 13.403 11.525 11.651 13.073 13.065 13.045 12.349 12.513 12.707 12.798 12.203 11.832 11.734 11.993 12.649 12.665 11.733 11.792 13.401 12.635 13.739 12.647 12.861 12.503 11.993 12.89 12.304 13.126 12.113 13.056 12.242 11.805 12.427 11.851 11.965 12.873 12.078 12.352 12.19 12.571 12.775 11.992 12.703 12.391 12.265 12.607 12.383 12.875 11.756 12.63 12.109 12.945 12.267 13.004 11.397 12.624 13.149 12.451 12.517 12.749 12.486 12.778 12.8 12.523 12.882 12.817 12.607 12.207 12.313 12.527 11.87 12.341 12.563 12.216 12.855 12.379 12.489 12.428 12.03 12.292 12.534 12.853 12.288 12.215 12.477 11.364 12.379 12.454 12.726 11.826 12.78 11.895 12.339 12.154 12.689 12.16 12.132 11.796 12.004 12.784 12.494 13.239 12.686 12.954 12.496 12.73 13.064 11.797 12.048 12.612 11.973 12.474 12.687 12.63 12.901 11.81 11.957 12.099 12.353 12.381 12.437 13.011 12.313 12.463 13.134 12.942 11.9 11.625 12.653 12.554 12.741 12.245 12.506 12.472 12.109 12.136 12.135 11.99 12.363 12.142 13.884 13.259 13.316 12.588 12.587 12.078 12.122 12.031 12.535 12.079 12.87 12.754 11.965 11.833 12.829 12.424 12.197 12.832 12.106 12.318 12.355 11.984 12.283 11.615 12.238 11.973 12.482 12.764 12.618 12.318 12.617 12.425 12.394 12.635 11.958 12.151 12.468 12.625 12.15 12.39 12.06 12.796 12.111 12.583 11.831 11.964 11.99 12.386 12.743 12.379 13.149 11.624 11.648 11.818 12.471 12.354 12.27 12.271 12.316 12.103 11.992 12.052 12.656 12.581 13.278 12.633 12.168 12.856 12.187 13.225 12.588 12.071 12.842 11.874 12.432 12.582 12.758 12.617 12.777 11.572 12.226 12.609 13.208 12.303 12.344 12.592 11.963 11.774 11.914 11.257 13.221 12.692 12.845 12.76 12.993 12.936 12.823 12.716 12.539 12.463 12.042 12.712 11.683 12.595 13.082 12.137 12.128 12.387 12.032 12.962 11.692 11.355 12.07 12.302 12.368 12.412 12.425 12.058 11.916 11.806 12.227 12.437 12.928 12.462 11.979 12.221 12.656 12.116 12.187 11.944 12.066 11.528 12.614 12.111 13.035 13.223 13.043 12.326 12.169 12.377 11.981 12.809 12.953 12.058 11.559 11.927 12.245 11.763 11.868 11.877 11.81 12.313 12.09 12.17 12.551 11.943 12.512 12.225 12.689 12.594 12.2 12.413 11.775 14.475 12.09 11.836 12.502 12.501 12.168 12.15 12.173 12.01 12.294 11.825 12.451 12.683 12.558 11.939 12.472 12.279 11.936 11.85 11.818 13.88 12.343 12.563 12.79 11.817 12.773 12.445 11.903 12.254 12.19 12.064 12.689 12.525 12.699 12.828 12.762 12.36 12.449 11.756 12.119 12.314 12.619 12.188 12.003 11.893 11.444 12.602 12.629 12.941 12.693 12.659 12.783 11.994 11.688 12.436 12.39 12.666 12.582 12.835 12.499 12.776 12.713 13.821 11.903 12.289 12.777 12.55 11.604 12.305 11.913 11.774 12.272 11.936 13.029 12.668 13.414 12.47 12.538 11.606 12.901 12.864 12.138 12.532 13.267 12.427 11.763 11.635 11.874 12.468 12.547 11.74 11.635 12.682 12.307 13.138 12.487 12.707 12.808 12.801 12.376 12.919 11.819 12.458 12.149 12.151 12.148 12.216 13.029 14.017 12.41 12.429 11.884 12.662 12.54 12.489 12.718 12.297 11.921 11.77 13.172 12.493 12.153 12.818 11.928 11.819 12.983 12.46 11.889 12.65 12.493 12.249 12.174 12.414 13.067 12.465 12.463 12.74 12.023 11.497 11.629 12.003 12.336 12.43 12.106 12.254 12.664 11.883 11.297 12.411 12.892 11.928 12.286 11.583 12.549 12.304 12.155 11.909 11.907 12.969 12.611 11.99 12.976 12.795 12.674 12.504 12.879 12.296 12.213 12.145 12.623 11.674 12.598 12.755 13.056 12.14 11.507 12.118 12.374 12.015 11.734 12.233 12.712 11.786 11.696 12.456 12.028 11.752 12.843 12.47 12.409 12.393 12.504 12.764 12.503 11.788 12.048 12.215 12.152 12.036 12.697 12.136 11.701 12.236 12.511 12.339 12.341 12.247 12.134 12.517 12.417 12.395 12.105 12.212 12.378 12.122 12.584 12.512 12.467 12.097 12.441 11.85 12.727 12.666 12.411 12.491 12.865 11.754 12.483 12.175 11.469 12.638 12.557 12.199 12.773 12.66 11.906 12.326 13.001 12.473 12.397 12.0 11.801 12.483 11.572 11.809 12.341 12.396 12.126 12.252 13.786 12.984 12.312 11.71 12.086 12.834 12.876 12.676 11.451 12.566 12.156 12.778 12.439 12.033 11.969 12.547 12.355 12.567 12.038 12.617 11.85 11.754 11.979 12.456 11.981 12.756 12.191 12.663 11.624 11.528 285.0483000_MZ Glycineamideribotide Un 1.0 None None None None Glycinamidoribotide conversion to N-formylglycinamide ribonucleotide is the third reaction of the de novo purine biosynthesis, a reaction catalyzed by the enzyme Glycinamide ribonucleotide transformylase (EC 2.1.2.2), with concomitant conversion of 10-formyltetrahydrofolate to tetrahydrofolate. (PMID: 9143358). Glycineamideribotide formation is stimulated by Luteinizing hormone (LH) and Chorionic gonadotropin (HCG) via activation of Glc-6-P-dehydrogenase (EC 1.1.1.49). (PMID: 4366083). C7H15N2O8P None None None 11.574 11.461 11.568 11.594 11.58 11.229 11.589 11.723 11.543 11.307 11.518 11.733 11.682 11.843 11.588 11.908 11.575 11.554 11.504 11.728 11.525 11.512 11.463 11.793 11.571 11.805 11.959 11.634 11.751 11.474 11.69 12.11 11.536 11.588 11.614 11.473 11.496 11.734 11.786 11.817 11.447 11.68 11.292 11.62 11.688 11.451 11.199 11.646 11.888 11.71 11.674 13.18 11.514 11.903 11.746 11.69 11.507 11.802 11.606 11.519 11.731 11.439 11.597 11.549 11.341 11.251 11.474 11.756 11.525 11.502 11.55 12.051 11.223 11.303 11.875 11.51 11.422 11.635 11.124 11.828 11.822 12.09 12.018 11.657 11.606 11.614 12.293 11.66 11.588 11.619 11.763 11.565 11.596 11.617 11.603 11.506 11.465 11.085 11.769 11.645 11.58 11.45 11.729 11.844 11.615 11.319 11.491 11.72 11.562 11.725 11.602 11.472 11.728 11.59 11.769 11.516 11.236 11.567 11.352 11.725 11.564 11.708 11.572 11.621 11.694 11.96 11.804 11.443 11.566 11.509 11.52 11.606 11.625 11.86 11.635 12.05 11.49 11.763 11.797 11.574 12.718 11.629 12.118 11.674 11.699 12.149 11.542 11.729 11.701 11.591 11.697 11.46 11.452 11.47 11.371 11.517 11.778 11.594 11.715 11.662 11.588 11.701 11.508 11.46 11.356 11.502 11.94 11.485 11.202 11.71 11.856 11.858 11.724 11.651 11.611 11.727 11.406 11.759 11.839 11.628 11.856 11.482 11.661 11.609 11.575 11.51 11.546 11.615 11.6 11.46 11.808 11.589 11.727 11.627 11.657 11.514 12.092 11.477 11.735 11.595 11.821 11.517 11.631 11.708 11.725 11.567 11.512 11.316 11.698 11.412 11.67 11.698 11.464 11.696 11.366 11.646 11.829 12.064 11.593 11.649 12.018 12.045 11.625 11.408 11.469 11.529 11.857 11.869 12.084 11.503 11.27 11.727 11.771 11.338 11.472 11.868 11.65 11.357 11.452 11.489 11.393 11.757 11.621 11.572 11.362 11.388 11.61 11.727 11.722 11.496 11.554 11.714 11.519 11.762 11.644 11.777 11.644 11.559 11.539 11.988 11.747 11.411 11.66 11.652 11.648 11.536 11.57 11.607 11.727 11.546 11.721 11.503 11.512 11.488 11.732 11.554 11.859 11.87 11.31 11.749 11.713 11.63 11.915 11.791 11.744 11.697 11.633 11.811 11.543 11.667 11.62 11.685 11.504 11.627 11.756 11.669 11.626 11.691 11.459 11.66 11.626 11.712 11.761 11.643 11.677 11.651 11.654 11.408 11.716 11.579 11.565 11.709 11.451 11.793 11.762 11.683 11.748 11.705 11.698 11.66 11.627 11.594 11.503 11.469 11.628 11.576 11.641 11.557 11.282 11.413 11.708 11.859 11.517 11.518 11.638 12.085 11.687 11.345 11.522 11.644 11.572 11.665 11.536 11.817 11.623 11.326 11.726 11.73 11.888 11.579 11.48 11.49 11.464 11.707 11.733 11.661 11.575 11.662 11.646 11.789 11.655 11.526 11.637 12.233 11.39 11.7 11.675 11.316 11.63 11.699 11.494 11.254 11.59 11.726 11.569 11.431 11.448 11.833 12.169 11.743 11.441 11.495 11.408 11.767 11.505 11.183 11.586 11.53 11.49 11.628 11.438 11.597 11.783 11.653 11.788 11.551 11.709 11.579 11.867 11.864 11.558 11.51 11.541 11.689 11.576 11.425 11.718 11.671 11.486 11.583 11.637 11.677 11.439 11.641 11.773 11.49 11.758 11.854 11.697 11.751 11.463 11.541 11.544 11.666 11.668 11.677 11.467 11.651 11.433 11.627 11.532 11.452 11.663 11.638 11.665 11.689 11.285 11.238 11.666 11.709 12.597 11.797 11.347 11.324 11.516 11.425 11.647 12.342 11.601 11.43 11.658 11.596 11.348 11.45 11.726 11.776 11.705 11.642 11.6 11.696 11.816 11.385 11.71 11.768 11.686 11.649 12.052 11.848 11.662 11.641 11.674 11.622 11.842 11.717 11.564 11.852 11.502 11.587 11.603 11.44 11.417 11.412 11.637 11.484 11.47 11.619 11.516 11.357 11.51 11.754 11.485 11.344 11.382 11.383 11.691 11.508 11.554 11.613 11.449 11.71 11.784 11.417 11.667 11.484 11.677 11.792 11.647 11.538 11.484 11.443 11.763 11.809 11.825 11.444 11.629 11.672 11.464 11.552 11.634 11.692 11.671 11.558 11.605 11.667 11.691 11.565 11.725 11.589 11.481 11.648 11.858 11.385 11.672 11.876 11.801 11.715 11.792 11.597 11.519 11.505 11.716 11.548 11.46 11.828 11.91 11.619 11.551 11.582 11.46 11.909 11.632 11.585 11.623 11.456 11.664 11.755 11.588 11.468 11.618 12.022 11.655 11.332 11.509 11.747 11.504 11.623 11.468 11.446 11.765 11.521 11.607 11.279 11.597 11.35 11.28 11.483 11.704 11.639 11.728 11.978 11.381 11.689 11.436 11.632 11.875 11.479 11.607 11.511 11.82 11.546 11.535 11.803 11.889 11.772 11.414 11.426 11.557 11.488 11.759 11.794 11.707 11.521 11.76 11.461 11.847 11.247 11.77 11.682 285.2223121_MZ Vitamin A Un 1.0 None None None None C20H30O None None None 13.343 13.583 13.0 12.34 13.03 13.97 14.109 14.49 13.78 13.382 13.333 13.611 13.342 13.089 12.473 13.11 12.866 13.548 13.64 12.642 13.491 13.24 14.2 12.469 14.031 12.799 12.394 12.796 12.501 12.962 12.301 12.847 13.339 13.056 12.994 14.684 14.332 12.557 13.131 13.448 14.107 14.129 13.51 13.308 12.516 13.047 14.542 12.227 12.02 12.694 12.975 13.347 13.1 12.157 13.514 14.094 13.634 13.755 13.494 14.411 13.096 13.046 13.07 13.339 12.788 13.565 13.035 13.126 12.971 13.822 14.097 13.077 13.029 14.731 12.693 13.622 13.159 13.785 13.922 12.861 12.852 11.936 12.368 13.059 14.066 13.651 12.598 13.561 13.831 13.525 12.155 12.704 13.445 13.415 12.861 13.166 13.602 13.677 13.577 13.914 12.769 12.859 13.44 13.57 13.494 14.504 13.711 13.572 14.015 13.602 12.424 11.95 13.742 13.185 12.656 13.136 13.219 14.074 14.478 13.066 14.119 13.892 13.572 13.442 14.208 13.37 13.574 17.684 13.053 13.383 13.223 12.267 13.293 13.16 13.468 13.466 14.003 13.702 13.45 14.304 13.574 13.349 13.338 12.7 13.602 13.673 12.992 11.861 13.585 13.793 13.206 13.405 13.991 13.251 13.866 13.914 13.147 13.766 13.545 13.31 13.722 12.922 13.423 13.569 12.901 12.723 12.625 14.062 14.463 13.359 13.041 13.254 13.229 14.322 11.997 13.175 12.447 12.457 13.3 13.4 12.887 13.425 13.059 13.242 12.902 13.074 13.396 13.002 13.563 13.018 13.643 13.766 12.559 13.117 13.695 13.225 13.298 12.871 12.984 13.821 13.027 13.767 13.884 12.7 13.477 13.839 12.979 13.197 13.352 13.62 12.972 12.862 14.095 13.093 13.181 13.442 13.009 12.957 13.182 13.434 13.432 12.987 12.916 13.81 13.756 12.426 13.54 13.662 13.397 14.334 13.637 13.875 12.879 14.178 13.777 14.233 13.801 13.536 13.121 12.923 13.185 13.159 13.601 13.189 13.711 12.647 13.852 13.859 14.374 13.938 13.703 13.37 12.911 12.817 12.874 12.002 13.306 13.627 13.401 14.016 12.833 13.828 13.704 14.754 13.958 13.872 13.164 12.967 12.521 12.212 13.139 12.404 14.245 13.265 12.587 14.321 13.262 12.829 13.423 13.195 13.274 13.015 13.179 13.169 13.037 13.102 14.17 12.485 13.258 13.516 12.841 12.541 13.824 13.262 13.28 12.889 13.556 11.98 13.273 13.157 12.974 13.798 13.755 12.997 12.613 13.034 12.799 12.196 12.86 13.46 12.455 12.719 13.547 13.177 13.276 13.088 13.155 13.556 13.47 13.158 14.131 13.57 13.779 13.15 13.598 13.991 13.404 13.414 14.05 13.689 12.941 12.582 13.598 13.083 13.193 13.139 13.441 13.788 13.473 12.397 13.241 13.824 14.062 12.941 11.651 13.308 13.068 12.8 12.919 13.168 13.404 13.857 14.129 13.379 14.08 13.86 12.991 13.919 13.261 12.882 13.423 13.415 14.171 12.503 13.521 13.937 13.233 13.338 13.753 13.652 12.636 14.022 13.113 12.88 12.834 13.888 13.148 12.104 12.184 12.03 13.97 13.512 13.75 12.986 13.554 13.642 13.095 13.241 13.782 13.79 13.639 14.534 12.592 13.8 14.277 14.45 11.923 13.582 13.313 13.117 13.983 13.098 14.514 13.646 14.866 14.039 13.397 13.279 13.671 11.561 13.328 13.002 14.313 12.092 12.648 13.349 13.366 13.088 13.137 13.478 13.356 14.141 13.405 14.056 13.25 13.47 13.891 13.906 13.232 13.952 13.308 14.258 13.408 13.602 13.5 13.68 14.024 13.712 13.547 13.443 12.475 13.536 13.668 13.676 13.48 13.771 13.235 12.478 12.185 13.856 13.738 13.558 13.627 13.189 13.003 12.952 13.057 12.668 13.012 13.645 12.99 13.738 14.174 13.547 11.662 11.679 13.154 11.902 12.572 13.192 13.401 13.494 14.097 13.451 13.886 12.929 13.023 13.681 12.703 12.879 12.445 13.874 12.577 13.538 13.938 13.904 13.28 14.056 12.805 13.184 13.273 13.785 13.753 13.493 13.88 13.077 13.125 13.615 13.618 13.366 13.77 13.499 13.068 14.224 12.466 13.981 12.693 12.674 13.386 13.637 12.284 12.018 12.246 13.592 12.873 12.141 13.763 13.472 13.59 13.384 12.52 13.406 13.465 12.983 12.426 13.431 13.462 13.574 13.769 13.688 13.077 14.635 13.224 12.474 12.43 12.894 11.958 13.876 13.784 13.873 13.078 13.489 13.899 12.444 13.02 11.906 13.576 13.094 13.399 12.528 13.495 13.591 13.296 12.993 12.37 12.908 12.782 13.632 12.756 13.395 12.525 12.876 12.644 12.841 13.712 11.955 14.273 12.968 12.945 13.657 12.147 13.949 12.437 14.484 14.32 13.222 12.609 13.354 11.824 13.405 13.291 13.297 14.035 12.929 12.646 12.542 13.008 13.629 12.542 13.596 12.688 12.586 12.841 11.925 12.635 13.274 13.428 12.731 13.642 12.812 13.605 13.514 12.924 12.195 12.442 13.577 13.179 12.932 287.2004000_MZ Dehydroepiandrosterone Un 1.0 None None None None Dehydroepiandrosterone (DHEA) is a natural steroid hormone produced from cholesterol by the adrenal glands. DHEA is also produced in the gonads, adipose tissue and the brain. DHEA is structurally similar to, and is a precursor of, androstenedione, testosterone, estradiol, estrone and estrogen. It is the most abundant hormone in the human body. Most of DHEA is sulfated (dehydroepiandrosterone sulfate- DEHAS) before secretion. DHEAS is the sulfated version of DHEA; - this conversion is reversibly catalyzed by sulfotransferase (SULT2A1) primarily in the adrenals, the liver, and small intestines. In blood, most DHEA is found as DHEAS with levels that are about 300 times higher than free DHEA. Blood measurements of DHEAS/DHEA are useful to detect excess adrenal activity as seen in adrenal cancer or hyperplasia, including certain forms of congenital adrenal hyperplasia. Women with polycystic ovary syndrome tend to have normal or mildly elevated levels of DHEAS. C19H28O2 None None None 11.233 11.372 11.727 11.402 11.274 11.332 11.472 11.667 11.151 11.388 11.116 11.279 11.073 11.187 11.496 11.822 11.997 12.058 12.046 11.771 11.219 11.811 11.402 11.673 11.51 11.421 11.814 11.323 11.405 12.289 11.616 11.647 11.476 11.57 11.283 11.621 11.495 11.171 11.611 11.338 11.538 11.78 10.967 11.059 11.388 11.514 12.01 11.69 11.668 11.945 11.698 11.317 11.33 11.275 11.396 11.516 11.76 11.603 11.135 11.009 11.486 11.305 11.338 11.84 11.575 11.832 11.911 11.369 11.613 11.685 11.33 11.638 11.806 11.816 11.658 11.848 12.31 12.538 11.335 11.926 11.432 11.46 11.594 11.852 12.181 11.828 11.098 12.097 11.676 12.088 11.675 11.56 11.44 11.721 11.728 11.733 11.28 11.726 11.585 11.675 10.992 11.107 11.559 11.308 11.182 11.106 11.143 11.052 11.525 11.589 11.799 11.358 12.006 12.096 11.639 12.336 11.967 11.459 11.309 11.042 11.648 11.46 11.609 11.701 11.377 12.9 12.79 12.121 11.635 12.096 11.733 11.323 11.595 11.197 11.358 11.593 11.209 13.493 12.928 11.631 11.367 11.412 11.93 11.546 11.664 11.758 11.575 11.554 11.912 11.818 11.784 11.47 11.143 11.057 11.395 11.484 11.151 11.449 11.778 11.483 11.197 11.263 11.255 11.207 11.241 11.288 11.742 12.054 11.94 11.81 11.188 11.316 11.461 11.654 11.714 11.819 11.839 11.635 11.779 11.229 11.908 11.985 11.696 12.432 11.391 11.26 11.815 11.314 11.563 11.133 11.37 11.419 11.513 11.406 11.596 11.459 11.574 11.27 11.85 11.701 11.454 11.436 11.421 11.387 11.54 11.255 11.36 11.187 11.49 11.622 11.437 11.308 11.696 11.495 11.725 12.138 11.972 11.254 11.511 11.405 12.777 12.2 11.819 11.684 11.453 11.303 11.762 11.73 11.491 11.637 11.699 12.049 11.764 11.968 11.682 12.009 11.216 11.401 11.404 11.083 11.829 11.797 11.962 11.731 11.722 11.731 11.498 11.335 11.742 11.185 11.13 11.204 11.029 10.998 11.163 11.295 12.013 11.457 12.338 11.585 11.886 12.011 10.956 11.507 11.09 11.372 11.128 11.778 11.651 11.481 11.752 11.843 11.94 11.719 11.645 12.128 10.897 11.232 11.215 11.459 11.312 11.44 11.888 11.448 11.507 11.217 11.046 11.392 11.528 11.718 11.657 11.705 12.039 11.559 11.836 11.586 11.297 11.149 11.32 11.49 11.948 12.225 12.036 11.824 11.765 11.927 11.767 11.536 11.602 11.58 11.429 11.665 11.783 11.278 11.282 11.236 11.314 11.358 11.565 11.637 11.757 11.388 11.316 11.491 11.982 11.808 11.732 11.152 11.416 13.949 11.349 11.781 11.785 11.606 11.258 11.927 11.093 11.678 11.914 11.535 11.623 11.473 11.867 11.566 11.382 11.458 11.302 11.291 11.204 11.455 11.612 11.888 11.8 11.117 11.619 11.265 11.073 11.701 11.216 11.749 11.798 11.763 12.016 11.226 11.374 11.231 11.743 10.864 11.436 11.719 11.465 11.105 11.282 11.127 11.787 11.765 11.174 11.627 11.212 11.697 11.841 11.316 11.038 11.314 11.574 11.745 11.75 11.665 11.385 11.548 11.892 11.733 11.607 11.248 11.513 11.638 11.228 11.438 11.264 11.47 11.217 11.355 11.786 11.375 11.719 11.312 11.492 11.03 11.125 11.721 11.643 11.751 11.738 11.486 11.577 11.115 11.364 11.175 11.373 10.994 11.019 11.616 11.821 11.719 11.933 11.656 11.48 11.91 11.486 11.991 11.129 11.404 11.199 11.384 11.437 11.326 11.699 11.731 11.727 11.409 11.599 12.02 11.845 11.924 12.468 11.117 10.884 11.383 11.761 12.035 12.105 11.879 11.671 11.186 11.632 11.578 11.485 11.879 11.565 11.543 11.507 11.898 11.881 11.79 11.797 11.54 11.304 12.099 11.342 11.495 11.345 11.236 11.643 11.401 11.32 11.083 11.207 12.064 12.144 11.845 11.366 11.216 11.187 11.347 11.216 11.447 11.495 11.663 11.434 11.036 11.752 11.337 11.955 11.801 11.852 11.111 11.322 11.21 11.295 11.42 11.719 11.478 11.592 12.081 11.276 11.623 11.264 11.619 11.24 11.576 11.514 11.466 11.172 11.597 11.458 11.373 12.037 11.757 11.541 11.387 11.549 11.889 11.747 10.934 11.39 11.543 11.418 11.363 11.642 11.279 11.429 12.48 11.633 11.542 11.467 12.016 11.413 11.359 11.311 11.622 11.424 11.39 11.456 11.563 11.496 11.513 11.826 11.518 11.538 11.631 11.321 11.88 11.567 11.057 11.359 11.534 11.052 11.489 11.532 11.185 11.619 11.349 11.718 11.166 11.477 11.51 11.991 11.859 11.76 11.499 11.37 12.087 11.507 11.032 11.148 11.895 11.525 11.111 11.614 12.089 11.853 10.969 11.104 11.31 11.677 11.45 11.345 11.684 11.317 11.619 12.005 11.621 11.592 11.532 11.687 11.096 10.803 11.456 11.227 11.113 11.661 11.938 11.671 11.878 11.878 12.046 11.283 11.016 287.2410166_MZ All-trans-13,14-dihydroretinol Un 1.0 None None None None All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). C20H32O None None None 10.485 10.869 10.439 10.669 10.488 10.836 11.367 11.704 11.034 10.683 10.976 11.141 10.641 10.799 10.709 11.053 10.658 10.507 10.806 10.264 10.658 10.61 11.127 10.099 10.989 10.397 10.611 10.235 10.57 10.424 10.207 10.398 10.866 10.575 10.927 11.635 11.419 10.451 10.976 10.948 10.934 11.689 10.918 10.423 10.529 10.693 10.954 10.643 9.974 10.431 10.48 10.898 10.674 10.142 10.931 10.894 11.016 11.637 11.148 10.838 10.897 10.654 10.451 10.883 10.587 10.181 10.555 10.757 10.677 11.267 11.453 10.277 10.226 11.234 10.24 10.516 11.051 10.405 11.426 10.212 10.52 10.3 10.177 10.719 10.901 11.108 10.704 11.043 10.798 10.725 9.893 10.48 10.428 10.705 10.5 10.409 10.489 11.15 10.658 11.295 10.628 10.544 11.238 10.508 10.95 11.293 11.009 10.812 11.21 10.97 10.495 10.047 10.741 10.89 10.482 11.135 10.189 10.63 10.791 10.555 10.811 10.712 10.496 10.649 10.96 10.507 10.415 11.793 10.214 9.969 10.419 9.961 10.056 10.726 10.527 10.827 11.354 10.736 10.403 11.107 11.359 10.738 10.475 10.537 10.492 10.718 10.421 10.313 10.899 10.969 10.696 10.453 11.244 10.789 10.792 11.455 10.818 11.407 10.847 10.572 11.366 10.58 11.136 11.258 10.571 10.223 10.093 10.788 11.015 11.383 10.908 11.132 10.816 11.323 10.096 10.993 10.56 10.782 11.204 11.174 10.325 10.217 10.509 10.409 10.08 10.562 10.677 10.707 10.623 10.515 10.814 11.01 10.401 10.638 10.451 10.438 10.19 10.487 10.288 10.797 11.01 10.919 11.228 10.842 10.79 10.971 10.541 10.614 11.056 10.708 10.9 10.91 11.047 10.539 10.71 10.736 10.396 10.338 11.094 10.819 11.056 10.93 10.186 10.411 10.437 10.288 10.718 10.761 10.343 11.099 10.656 10.742 10.719 10.838 10.802 11.29 10.56 10.5 10.843 10.764 10.464 10.908 10.893 10.639 10.583 10.715 11.317 11.538 12.312 11.412 11.304 10.725 10.273 10.799 10.898 10.179 10.515 10.405 10.91 10.84 10.395 10.72 11.234 11.275 10.988 10.721 10.672 10.703 10.65 10.499 10.587 10.425 11.157 10.522 10.322 11.235 10.349 11.114 10.466 10.729 10.873 10.804 10.486 10.522 10.541 10.805 11.706 10.252 10.543 10.58 10.376 10.624 10.886 10.592 10.663 10.643 10.591 10.543 10.466 10.918 10.502 10.514 10.751 10.723 11.019 10.71 10.35 10.49 10.328 10.504 10.476 10.52 10.411 10.933 10.86 10.893 10.886 10.488 11.035 10.891 11.381 11.069 10.776 10.303 10.579 10.856 10.654 10.937 11.128 10.715 10.969 11.17 10.645 10.414 10.897 10.704 10.482 10.666 10.72 10.306 10.29 10.583 10.853 10.814 10.304 10.594 10.802 10.051 10.461 10.585 10.602 10.908 10.933 10.822 10.976 11.062 10.559 10.867 10.626 10.706 10.394 10.848 10.757 10.735 11.636 11.116 10.61 10.437 11.138 11.261 10.57 11.351 10.689 10.736 10.28 10.546 10.376 10.149 10.315 10.453 10.69 10.458 10.881 10.405 11.36 10.428 10.635 10.683 10.633 10.831 10.556 11.201 10.454 11.238 11.293 11.513 10.587 10.821 10.962 11.346 11.288 10.683 11.518 10.904 11.642 10.816 10.589 10.822 10.786 10.105 10.344 10.455 10.863 10.221 10.534 10.91 11.009 11.002 10.789 10.911 10.639 10.728 10.481 10.732 10.67 10.971 10.623 10.624 10.43 10.822 10.686 11.061 10.974 10.916 10.894 10.964 10.979 10.835 10.763 10.424 10.67 10.646 10.37 10.499 10.564 10.864 10.387 10.638 10.039 10.773 10.937 10.885 10.828 10.81 10.195 10.123 10.406 10.158 10.611 11.168 10.569 10.701 11.178 10.681 10.705 10.033 10.848 10.26 10.713 10.63 10.71 10.744 11.143 11.196 10.623 10.479 10.472 10.605 10.068 10.205 10.687 10.745 10.407 11.187 10.652 10.827 10.602 10.828 10.227 11.039 10.801 10.81 10.919 10.683 11.087 10.493 10.829 11.086 11.063 10.961 11.08 10.661 10.582 10.988 10.084 11.114 10.557 10.338 10.938 10.715 10.03 10.152 10.329 10.597 10.596 10.364 10.834 10.639 10.498 10.477 10.586 10.295 10.649 10.764 10.416 10.819 10.919 11.225 11.21 11.143 11.028 10.604 10.473 10.969 10.603 10.263 9.98 11.105 11.145 11.224 10.84 11.204 11.634 10.451 10.349 10.344 10.536 10.519 10.442 10.508 10.629 10.774 11.187 10.665 10.379 11.031 10.196 11.157 10.394 10.57 10.196 10.346 10.523 10.358 10.93 10.413 11.497 10.47 10.401 10.879 10.848 10.796 10.373 11.457 11.939 10.683 10.277 10.82 9.872 10.518 10.535 10.825 11.34 10.384 10.111 10.761 10.744 10.751 10.163 10.558 10.358 10.272 11.109 10.362 10.223 10.611 10.926 10.868 11.171 10.755 10.952 10.736 10.542 9.761 10.447 10.326 10.863 10.644 289.0325359_MZ D-Sedoheptulose 7-phosphate Un 1.0 None None None None D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia). C7H15O10P None None None 12.72 14.515 14.524 14.44 14.847 13.207 14.783 13.568 15.19 15.33 15.108 15.139 15.473 15.055 14.524 14.808 14.487 14.383 14.331 14.69 14.777 15.173 14.191 15.852 14.66 14.939 14.739 14.025 14.812 15.02 14.766 15.09 15.871 15.423 15.015 14.506 15.425 14.732 15.224 14.879 15.131 14.92 15.327 15.159 15.282 15.401 13.743 15.292 15.054 15.018 14.395 14.297 15.466 15.362 14.906 14.38 14.554 15.242 15.613 15.074 14.064 14.356 14.692 14.723 14.375 14.503 14.229 14.482 15.196 15.192 14.631 14.868 15.122 15.041 14.138 14.186 14.003 14.792 14.658 15.193 14.205 14.583 14.878 15.054 14.716 14.856 14.941 15.25 14.751 14.474 15.005 15.002 14.709 15.327 14.549 15.5 14.944 15.021 15.437 15.341 14.087 15.221 15.53 13.449 15.197 14.592 14.732 13.947 15.162 15.315 15.028 14.763 15.043 14.24 14.521 13.79 14.316 13.391 14.463 14.462 15.193 15.706 14.779 14.61 14.535 12.546 12.87 14.548 14.503 15.095 13.898 15.303 15.869 14.942 14.528 15.002 14.424 12.614 12.724 14.781 14.641 14.08 13.726 14.066 14.881 14.974 14.873 14.969 15.35 15.025 14.271 14.112 14.822 14.896 14.694 15.375 14.906 14.518 15.073 14.918 15.34 14.829 14.545 14.88 14.202 13.709 15.356 15.0 14.521 14.789 14.925 14.767 14.672 14.114 14.73 14.652 14.842 14.7 14.555 14.989 14.712 14.856 14.939 14.435 15.257 14.57 15.057 15.042 14.876 15.151 14.816 15.03 14.506 14.58 14.783 15.037 14.893 14.89 14.718 14.403 15.042 15.075 14.941 14.877 14.933 14.53 15.311 14.697 15.419 14.817 15.844 15.238 14.992 15.481 14.304 15.017 15.407 14.11 15.22 14.857 12.272 12.683 15.127 15.071 14.138 14.849 12.317 12.325 15.328 15.463 13.739 14.187 14.987 14.491 14.949 13.237 14.803 14.808 14.806 14.503 15.181 14.553 15.121 14.629 14.445 14.074 14.577 14.571 14.465 14.936 14.608 14.901 14.202 14.854 14.286 14.561 15.345 15.165 14.717 15.077 15.338 14.462 14.189 15.191 14.593 15.092 15.395 15.12 14.166 14.914 15.046 14.031 14.522 15.247 14.003 14.8 14.235 14.116 14.865 15.06 14.52 13.795 13.799 14.936 15.291 14.859 14.997 14.906 14.802 15.022 14.831 15.053 14.428 14.426 14.756 14.544 14.887 15.233 14.959 14.961 13.784 14.582 14.483 14.136 15.127 14.511 14.507 14.699 14.744 15.23 14.259 13.822 14.139 14.641 14.305 14.032 14.167 14.8 14.525 13.513 13.734 14.244 15.415 14.895 14.789 15.226 15.087 15.309 15.583 14.196 14.796 15.345 14.348 14.053 14.197 13.637 13.513 14.497 15.336 14.62 14.688 14.68 14.58 15.1 14.978 15.374 15.144 14.369 14.976 13.507 14.373 14.305 13.91 14.363 14.517 14.667 14.379 14.082 14.049 14.05 15.187 15.032 14.714 15.3 15.237 14.415 15.235 14.324 15.479 15.094 14.317 15.015 14.83 15.168 14.444 15.378 14.97 15.452 15.35 15.224 14.805 15.591 15.493 15.018 14.857 15.186 15.372 15.378 15.104 14.886 15.134 14.419 14.65 14.493 15.463 15.68 15.84 15.016 15.593 15.561 15.077 15.105 14.534 14.866 14.44 14.329 14.448 15.134 15.057 14.531 14.955 14.419 14.364 14.611 14.646 15.076 15.421 14.273 14.132 15.371 14.896 13.174 14.693 14.703 14.396 14.84 14.528 14.545 15.043 14.182 15.002 14.169 15.119 14.92 14.593 14.367 14.404 14.403 14.566 14.171 14.434 14.81 14.651 14.656 14.508 14.449 14.702 13.837 14.981 14.764 14.729 14.755 15.162 14.704 13.98 14.165 14.141 14.425 14.449 14.283 14.692 15.644 14.197 14.047 14.649 15.12 14.906 15.051 14.68 14.149 14.482 14.169 15.684 15.092 14.869 14.889 15.159 14.85 14.889 15.042 15.191 15.668 15.646 14.602 14.766 15.304 14.7 14.675 14.751 14.685 15.149 15.004 14.817 15.171 14.002 13.674 15.694 15.029 14.273 14.689 14.915 15.082 15.224 15.14 15.152 14.95 15.378 14.709 14.992 15.23 14.633 14.422 13.984 15.14 14.944 15.22 14.732 15.125 15.115 15.18 15.608 14.873 15.285 14.428 14.663 14.915 15.457 15.167 14.638 15.289 15.101 13.343 14.463 14.631 14.199 15.138 14.616 14.502 14.789 15.113 14.046 15.116 14.427 15.161 15.13 14.12 14.257 14.457 14.695 14.401 14.47 14.85 14.83 15.232 14.499 15.36 14.509 15.289 15.316 14.851 14.969 15.274 15.209 14.963 14.842 14.926 14.926 14.821 14.664 13.927 14.324 14.396 14.694 14.848 14.478 14.411 14.106 14.979 15.147 14.218 14.643 14.753 13.925 14.422 15.246 14.316 14.479 14.477 14.602 14.375 15.289 14.691 14.858 14.699 13.959 14.639 14.59 14.996 15.264 15.211 14.631 14.272 14.752 14.234 14.904 13.243 14.238 14.892 309.2223859_MZ Androsterone Un 1.0 None None None None Androsterone is an inactive breakdown metabolite of testosterone, the product of a reaction mediated by the enzyme oxidative 17beta-hydroxysteroid dehydrogenase (EC 1.1.1.51, 17beta-HSD). Androsterone is also can be metabolized from other adrenal androgens such as dehydroepiandrosterone, dihydrotestosterone or androstenedione, and is considered an inactive end product; however, it can be a physiological effector in its own right. Androsterone might be converted back to dihydrotestosterone. Humans (and other primates) are unique among mammals in having high levels of circulating androsterone glucuronide, a process that is the major role uridine-diphospho-glucuronosyltransferase (EC 2.4.1.17, UGT) enzymes for glucuronidation of steroid metabolism in humans. Conjugation of androsterone is a pathway found in all vertebrates and is widely recognized that the liver is a major site of glucuronidation; however it is now clear that extrahepatic tissues are also involved in the conjugation of compounds to which these tissues are exposed. High levels of androsterone glucuronide found in the human prostate, breast cyst fluid and ovary follicular fluid suggest that glucuronidation of 5alpha-reduced C19 steroids occurs in these tissues as well. In doping control, the ratio of androsterone/etiocholanone provides valuable information that allows the assignment of a urine specimen to a particular person or the identification of urine samples with identical steroid profiles; this is particularly important to detect attempts of urine manipulation including urine alteration and substitution. (PMID: 9188497, 17017935, 14643063, 12943709, 9699884, 17260133). C19H30O2, Epiandrosterone, Etiocholanolone, Epietiocholanolone, Dihydrotestosterone, Androst-5-ene-3b,17b-diol, 4-Androstenediol, 5b-Dihydrotestosterone None None None 11.202 10.893 11.005 10.875 10.8 11.186 11.18 12.525 10.712 10.533 10.905 11.183 10.543 10.717 10.915 11.263 10.987 11.448 11.41 10.9 10.761 11.229 11.147 10.752 11.14 10.794 10.746 10.732 10.821 11.635 10.774 10.376 11.111 10.8 10.737 11.446 11.013 10.504 10.796 11.063 11.414 11.47 10.672 10.708 11.681 10.828 11.341 10.652 10.643 11.21 10.843 10.858 10.899 10.579 10.735 11.287 11.281 11.076 10.68 11.088 11.39 10.843 10.89 11.207 11.166 11.089 11.572 10.951 10.881 10.997 11.437 11.151 10.765 11.514 10.931 11.38 11.528 11.096 11.221 11.057 11.017 10.897 10.757 10.865 11.754 11.299 10.585 11.493 11.65 11.69 10.721 10.726 11.071 11.02 11.128 10.93 10.928 11.083 11.309 11.146 11.452 11.004 11.074 11.381 10.846 10.979 10.781 10.9 11.605 11.046 10.751 10.483 11.356 11.491 11.061 11.713 11.077 11.354 10.948 11.011 11.518 11.049 11.092 11.008 10.975 11.952 12.161 11.332 10.699 11.203 10.935 10.947 10.909 11.04 11.301 11.208 11.345 12.421 12.605 11.238 10.766 11.197 10.949 10.662 11.015 11.05 11.158 10.729 11.053 11.148 11.389 11.465 10.91 10.891 11.244 11.255 10.944 11.145 11.449 11.209 10.656 10.865 10.708 11.174 10.75 10.853 10.664 11.761 11.797 11.388 11.05 10.682 10.841 11.681 10.818 11.146 11.045 11.173 10.908 10.888 10.761 11.012 10.992 11.246 10.974 11.418 10.88 10.667 11.257 10.98 10.636 10.891 11.007 11.095 11.266 11.059 11.029 10.855 11.145 11.317 10.895 11.285 10.925 10.864 10.961 11.099 10.774 10.779 10.924 11.128 10.844 10.936 11.411 10.749 11.24 11.093 10.893 10.792 10.916 10.9 12.009 11.904 10.831 10.962 11.441 10.879 11.691 11.779 11.042 11.558 11.293 11.379 11.135 11.683 10.919 11.433 10.93 10.846 11.127 10.907 11.103 11.495 11.386 11.15 10.935 10.973 10.942 11.242 11.592 11.135 11.068 10.896 10.533 10.634 11.03 10.551 11.219 11.225 11.735 11.036 10.765 11.68 10.687 11.393 11.069 11.379 10.822 10.874 11.271 10.989 11.0 11.085 11.418 10.93 11.15 11.841 10.762 10.977 10.938 10.987 10.859 10.885 11.505 10.78 10.829 10.745 10.767 10.62 10.986 11.05 11.002 10.758 11.493 10.742 11.1 10.824 10.924 10.872 10.841 10.886 10.793 11.546 11.816 11.294 10.773 10.905 10.639 11.041 10.582 10.901 10.876 11.089 11.293 10.648 10.89 10.769 10.909 10.965 11.545 11.515 11.877 11.111 10.771 11.015 11.404 11.342 10.903 10.729 10.763 11.026 10.65 10.82 10.964 10.954 10.933 11.288 11.108 10.893 11.515 10.866 11.2 11.295 11.488 10.667 10.665 11.208 10.935 10.878 10.764 11.055 11.315 11.653 11.721 10.561 11.382 10.735 10.803 11.17 11.407 11.133 11.053 11.199 11.142 10.741 10.648 11.072 10.971 10.342 11.062 11.168 10.703 10.941 10.611 10.792 11.079 11.195 10.753 10.757 10.391 10.47 11.312 10.952 10.806 10.666 11.329 11.215 10.841 11.148 11.324 11.277 11.798 11.714 10.836 11.1 11.437 11.513 10.76 11.334 10.693 10.772 10.845 10.858 11.649 11.199 11.808 11.152 10.95 10.671 10.715 10.489 10.777 11.085 11.709 11.051 11.045 10.85 10.756 10.899 11.054 10.794 10.536 11.594 11.352 11.749 11.398 11.565 11.221 11.671 10.905 11.591 10.608 11.249 11.077 10.96 10.856 11.135 11.645 11.37 11.244 10.912 10.974 11.318 11.32 11.511 11.476 10.734 10.506 10.904 10.86 11.087 11.142 11.409 11.156 11.438 11.029 11.015 11.199 11.056 11.085 11.62 11.4 11.208 11.744 11.293 10.754 10.507 10.899 10.553 10.618 10.94 10.987 10.95 11.375 10.868 11.105 10.755 10.7 11.388 11.061 11.074 10.701 10.995 10.966 10.982 10.805 11.259 11.196 11.266 10.612 10.735 11.002 11.114 11.413 11.154 11.329 10.682 11.08 10.707 10.907 10.818 11.161 11.042 10.963 11.758 10.391 11.284 10.58 11.024 10.953 11.14 10.57 10.564 10.999 11.519 10.921 10.666 11.538 11.231 11.075 10.995 10.809 11.127 10.918 10.429 10.672 10.994 10.943 11.092 11.134 10.766 10.605 11.936 11.003 10.837 10.808 11.016 10.744 11.104 11.053 11.105 11.092 11.228 11.221 10.808 10.988 10.661 10.927 10.822 11.225 10.771 10.807 11.409 11.106 10.527 10.53 10.8 10.743 10.741 10.761 10.84 10.842 10.958 10.827 10.77 11.031 11.084 12.12 11.029 11.274 11.839 10.91 11.257 10.716 11.111 11.635 11.104 11.286 11.017 11.275 11.174 10.86 10.709 11.348 10.89 10.972 11.054 10.953 11.421 10.924 11.17 10.88 10.837 10.911 10.522 10.768 10.931 10.579 10.753 10.395 10.518 10.828 11.299 10.936 10.822 10.792 11.346 10.694 10.403 291.2330438_MZ Androstan-3alpha,17beta-diol Un 1.0 None None None None C19H32O2 None None None 11.423 10.939 10.794 10.392 10.819 11.483 11.371 13.315 11.173 11.048 11.16 11.612 10.493 11.106 10.631 10.945 10.583 10.846 10.855 10.395 11.126 10.865 11.317 10.128 10.976 10.163 10.632 10.933 10.727 10.869 10.488 10.298 10.647 10.773 10.902 12.343 11.598 10.403 10.999 10.89 11.842 12.4 10.745 10.594 10.278 10.674 11.585 10.243 10.378 10.909 10.548 10.475 11.786 10.039 11.038 12.048 11.674 11.274 10.749 10.91 11.716 11.126 10.371 11.056 10.784 10.856 11.329 10.804 10.745 11.027 11.731 10.847 10.356 11.249 10.334 11.044 10.955 10.733 11.762 10.714 10.937 10.367 10.586 10.624 11.805 11.269 10.483 11.045 11.391 11.216 10.126 10.373 10.567 10.463 11.264 10.458 10.749 10.938 11.193 11.268 11.26 10.573 11.355 11.597 11.004 11.292 10.961 11.662 12.089 10.997 10.6 10.358 10.739 10.99 10.766 11.494 10.509 11.328 11.27 10.877 11.268 10.925 11.202 10.413 11.006 11.69 11.846 11.216 10.434 10.866 10.672 10.407 10.494 11.035 11.527 10.988 11.776 11.878 11.593 11.135 10.363 11.322 11.007 10.444 11.046 11.127 10.749 10.746 10.829 10.791 10.863 11.18 11.601 11.083 11.288 11.482 11.667 11.747 11.13 10.574 10.878 10.528 11.119 11.304 10.744 10.463 10.194 11.163 11.469 11.314 10.691 10.656 10.441 12.208 10.279 10.923 10.502 10.694 11.278 11.189 10.43 10.463 10.683 11.015 10.422 11.888 10.559 11.082 10.987 10.827 11.066 10.97 10.396 11.173 10.845 10.443 10.523 10.56 11.266 11.176 10.952 11.324 11.547 10.316 10.781 11.361 10.726 10.671 10.785 11.112 10.823 10.787 11.668 10.557 10.785 10.625 10.482 10.271 11.083 11.653 12.5 12.57 10.227 10.738 11.576 10.375 12.013 12.243 10.564 11.201 11.132 11.102 10.527 11.149 10.919 11.836 11.024 10.782 10.772 10.822 10.81 11.296 10.943 10.982 11.097 10.817 11.18 11.652 12.192 11.252 11.216 11.168 10.797 10.563 11.351 10.388 10.772 10.907 11.202 11.082 10.197 11.053 11.564 11.509 11.67 11.576 11.016 10.789 10.822 10.455 10.555 10.936 11.59 10.627 10.66 11.526 11.163 11.464 10.671 11.07 10.954 11.283 10.728 10.685 10.667 10.581 11.014 10.238 10.699 10.761 10.584 10.48 11.189 10.625 10.848 10.879 10.772 10.544 10.814 10.964 10.678 11.038 11.022 11.217 10.449 10.627 10.612 10.761 10.601 10.565 10.504 10.793 10.973 10.778 11.172 11.27 11.069 10.773 11.747 11.696 12.52 11.769 10.993 10.499 10.837 11.144 10.603 10.804 11.111 11.2 10.555 10.687 10.83 10.646 10.738 11.003 11.642 10.485 11.177 10.306 10.762 11.029 10.991 10.467 10.2 11.221 10.942 10.49 10.795 11.18 10.635 10.994 11.23 11.191 11.886 11.586 10.707 11.237 10.883 10.459 10.373 10.854 10.793 10.53 10.439 11.448 10.235 10.302 10.932 11.723 10.456 11.286 10.895 11.087 10.78 10.845 10.48 10.443 10.375 9.865 10.866 10.649 11.16 10.389 11.24 10.837 10.352 10.488 11.209 11.441 11.385 12.023 10.682 11.633 11.837 11.727 10.375 11.542 10.752 10.763 11.387 11.389 11.777 11.759 12.457 11.312 10.663 10.854 10.981 9.992 10.584 10.611 11.306 10.642 10.802 11.239 10.693 11.586 11.5 10.809 11.124 11.101 10.7 11.449 10.647 11.451 11.158 11.191 10.694 11.378 11.102 11.356 11.551 11.124 11.124 11.967 11.635 11.396 12.09 11.495 10.413 10.811 10.902 10.626 10.998 11.645 11.072 10.578 10.558 10.707 10.649 11.238 10.783 10.909 10.648 10.999 10.873 10.49 10.716 11.698 11.239 10.924 11.894 11.093 10.01 10.135 10.995 10.201 10.669 11.155 11.569 11.484 11.549 11.103 11.515 10.735 10.724 11.056 10.633 10.543 10.43 11.359 10.647 11.597 11.074 11.131 11.073 10.952 10.992 10.858 10.784 11.161 11.462 10.676 11.097 10.943 11.03 10.907 10.993 10.771 10.674 10.64 10.872 11.189 10.064 11.766 10.613 10.643 11.003 11.266 10.235 10.317 10.165 10.954 10.575 10.327 11.032 10.703 11.01 10.817 10.578 10.739 10.819 10.849 10.626 11.1 10.679 11.82 11.594 11.181 10.573 11.691 10.591 10.696 10.717 10.423 10.284 12.059 11.428 11.595 11.172 11.64 11.834 10.445 10.483 10.166 10.74 10.502 10.725 10.407 11.014 11.252 11.337 10.023 10.447 10.421 10.56 10.905 10.52 10.789 10.497 10.649 10.66 10.831 10.921 10.371 12.879 10.643 10.62 12.243 10.822 11.404 10.363 11.552 12.201 10.804 10.622 10.994 10.28 10.978 10.788 10.961 11.781 11.015 10.647 11.055 11.071 11.115 10.351 10.882 10.003 10.349 10.526 10.157 10.091 10.874 11.071 10.481 10.316 10.406 10.582 10.866 10.609 10.32 10.447 11.189 10.238 10.433 294.0505206_MZ 5-Aminoimidazole ribonucleotide Un 1.0 None None None None 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. C8H14N3O7P None None None 12.541 13.399 13.371 13.663 14.008 12.665 13.774 13.888 13.466 13.235 13.537 13.424 14.096 13.787 13.962 13.755 13.584 13.422 13.801 13.299 13.718 13.3 13.2 13.315 13.61 14.003 13.953 13.306 13.844 13.256 13.602 13.53 13.819 13.686 13.941 13.578 14.04 13.601 13.587 13.879 13.586 13.539 14.068 13.766 13.58 13.761 13.08 13.86 13.052 13.355 13.85 13.17 12.996 13.499 13.511 13.854 13.433 14.086 13.775 13.487 13.649 13.455 13.3 13.853 13.9 13.596 13.675 13.32 13.826 14.24 13.791 13.258 13.507 12.889 13.087 13.552 12.926 13.068 12.94 13.599 13.798 13.45 13.209 13.483 13.348 13.352 13.703 13.793 13.349 13.257 13.464 13.349 13.359 13.576 12.813 14.024 14.201 13.171 13.734 13.128 13.357 13.192 13.063 13.404 13.777 13.354 13.323 13.83 13.75 14.082 14.032 13.532 13.899 13.399 13.606 13.286 13.492 13.112 13.667 13.708 13.515 13.396 13.286 13.877 13.705 13.384 13.696 12.814 13.538 13.039 13.281 13.679 13.593 13.851 13.253 13.12 13.696 13.384 13.246 13.235 13.182 13.696 13.298 13.412 13.547 12.918 12.827 13.083 13.887 13.541 13.283 12.451 13.062 13.188 12.557 13.64 13.948 13.723 13.731 13.791 13.877 13.625 13.896 13.892 13.129 12.994 14.182 13.495 12.956 13.619 13.889 14.255 13.698 13.811 13.533 13.474 13.846 13.812 13.187 13.47 13.18 13.266 13.702 13.069 13.269 12.901 13.834 13.555 13.152 13.378 13.776 13.841 13.037 13.784 13.369 13.6 12.904 13.12 13.532 13.131 13.68 13.593 14.166 14.043 12.873 13.291 13.841 14.018 13.736 13.789 13.82 13.926 13.412 13.629 13.421 13.67 13.508 13.845 13.867 13.602 13.315 13.404 13.278 13.635 13.537 13.938 13.442 13.29 13.266 12.87 13.559 13.359 14.196 13.453 13.813 12.443 13.61 13.621 14.357 13.196 13.724 13.531 13.559 13.207 13.471 13.622 13.237 12.912 12.444 13.694 13.343 13.544 13.263 14.159 13.761 13.202 13.275 13.13 13.3 12.838 13.746 13.083 13.205 13.191 13.468 13.48 13.564 13.895 13.623 13.615 14.154 13.264 13.92 13.401 13.615 13.387 13.492 13.751 13.383 13.289 13.529 13.802 13.21 13.532 13.995 13.605 13.523 13.801 13.39 13.854 13.931 13.595 12.713 13.624 13.66 13.568 13.9 14.042 13.51 13.576 13.64 12.459 12.6 13.852 13.888 13.316 13.973 13.243 13.251 14.043 13.902 13.908 13.182 13.587 13.065 13.665 13.598 13.234 13.531 13.61 13.392 13.705 13.332 13.317 13.188 13.37 13.909 13.886 13.499 12.956 14.171 13.874 13.347 13.46 13.286 12.392 13.362 12.86 13.547 13.236 13.25 13.346 13.194 13.548 13.551 13.308 13.736 13.312 13.437 13.745 13.673 13.666 13.441 13.248 13.267 13.968 13.74 13.476 13.993 13.481 14.211 13.645 13.731 12.954 13.395 13.734 13.89 13.115 13.622 13.787 13.782 13.141 13.514 13.604 13.457 13.627 13.078 13.368 13.232 13.951 13.761 13.687 13.126 14.071 13.414 13.315 13.993 13.634 13.615 13.239 12.976 12.744 13.42 13.141 13.561 13.33 13.52 12.923 14.343 14.203 14.197 13.288 12.486 13.511 12.592 13.418 14.066 13.655 13.082 13.704 12.122 14.188 12.616 13.001 12.954 13.288 13.941 13.596 12.527 14.262 13.242 12.899 13.444 12.839 13.756 13.1 13.432 13.609 13.327 12.729 13.851 13.134 13.508 13.51 13.81 13.628 13.007 12.705 13.498 13.78 12.775 12.918 13.344 13.527 13.502 13.616 13.742 13.096 13.436 13.658 13.88 13.887 13.458 13.189 13.382 12.512 13.693 13.327 13.505 13.558 13.64 14.002 12.746 12.976 13.881 13.452 13.907 13.351 13.687 13.349 13.571 13.264 13.957 13.732 13.063 13.165 14.195 12.905 13.442 13.624 13.404 13.558 14.292 13.185 13.672 13.799 13.885 13.822 13.661 13.758 13.417 13.312 13.4 13.554 12.955 12.858 13.904 13.925 13.795 13.819 12.809 12.979 13.394 13.588 13.537 13.574 14.164 13.519 14.226 13.121 13.315 13.327 13.21 13.24 13.655 13.415 13.028 13.436 13.349 13.675 13.436 13.231 14.03 13.437 13.8 13.298 14.224 13.934 13.462 13.693 14.013 13.15 13.659 13.988 14.006 13.731 13.642 13.679 13.675 13.516 13.997 13.996 13.427 13.441 13.842 13.865 13.603 13.811 13.792 14.123 13.295 13.062 13.967 13.531 13.864 13.728 12.978 13.295 13.902 13.073 13.835 13.092 13.343 13.208 13.178 13.273 12.716 13.936 12.377 13.982 13.11 13.009 13.514 13.53 13.111 13.093 13.668 13.548 13.346 13.196 13.666 14.102 14.033 13.374 12.979 13.787 13.707 13.332 14.025 13.915 13.688 14.136 13.331 14.017 13.826 12.605 13.68 13.841 14.06 14.019 13.793 13.778 13.816 12.959 13.683 12.79 14.028 13.491 295.2273297_MZ Alpha-dimorphecolic acid Un 1.0 None None None None Alpha-dimorphecolic acid or 9(S)-HODE is an endogenous fatty acid (PPAR)gamma agonist synthesized in the body from linoleic acid. Alpha-dimorphecolic acid activates peroxisomal proliferator-activated receptor-gamma (PPAR)gamma in human endothelial cells increasing plasminogen activator inhibitor type-1 expression. Plasminogen activator inhibitor type-1 (PAI-1) is a major physiological inhibitor of fibrinolysis, with its plasma levels correlating with the risk for myocardial infarction and venous thrombosis. The regulation of PAI-1 transcription by endothelial cells (ECs), a major source of PAI-1, remains incompletely understood. Adipocytes also produce PAI-1, suggesting possible common regulatory pathways between adipocytes and ECs. Peroxisomal proliferator-activated receptor-gamma (PPAR)gamma is a ligand-activated transcription factor that regulates gene expression in response to various mediators such as 15-deoxy-Delta12, 14-prostaglandin J2 (15d-PGJ2) and oxidized linoleic acid (9- and 13-HODE). Alpha-dimorphecolic acid is a ligand of the G protein-coupled receptor G2A. (PMID: 10073956, 16647253, 16236715). C18H32O3, 13S-hydroxyoctadecadienoic acid, 9,10-Epoxyoctadecenoic acid, 12,13-EpOME, 9-HODE None None None 15.404 15.484 16.587 15.06 14.528 14.515 15.205 15.02 14.117 14.656 15.069 15.582 14.182 14.283 15.797 14.618 15.316 15.544 15.549 16.156 14.743 16.354 14.584 15.475 15.288 15.129 16.521 14.497 15.777 16.603 16.635 16.359 15.008 16.628 16.302 14.689 14.052 14.198 14.378 14.362 15.445 15.704 14.554 14.642 14.999 16.152 14.719 16.661 17.343 17.413 16.089 16.304 16.12 16.013 14.69 15.103 15.652 14.178 14.665 14.476 14.781 15.617 14.27 15.79 15.461 15.378 15.683 14.555 15.937 14.753 15.17 16.441 16.429 15.272 15.126 15.939 15.891 15.908 14.631 16.248 14.138 15.745 17.304 16.131 16.903 16.267 15.908 17.189 15.898 16.292 16.228 16.495 15.406 15.283 17.624 15.418 14.494 16.974 15.846 14.608 14.845 15.624 15.484 14.936 14.21 14.704 15.204 14.326 15.133 14.357 15.465 15.778 15.037 16.906 14.588 17.226 16.329 14.504 14.065 15.39 15.442 14.909 15.275 14.209 14.238 16.893 16.562 16.574 15.38 15.847 15.491 15.447 16.8 14.72 14.657 16.103 14.266 17.353 15.941 15.401 16.205 14.459 15.372 14.796 15.468 16.454 16.145 16.317 15.186 16.005 15.292 14.901 14.249 14.189 15.712 15.765 15.524 15.152 16.311 15.706 14.912 15.733 14.91 16.054 15.471 15.566 16.021 16.304 16.0 17.188 15.835 14.413 14.741 15.121 16.327 14.627 17.59 16.806 14.623 14.374 15.87 15.141 15.762 16.97 15.15 16.314 15.6 14.46 14.63 14.682 14.643 14.033 14.714 14.506 15.195 15.107 14.953 15.319 16.632 15.846 14.054 15.002 13.924 15.412 14.621 14.315 14.999 14.345 14.198 15.087 14.942 14.544 14.497 14.434 14.956 15.168 16.042 14.562 14.673 15.154 17.394 16.817 15.781 15.632 15.35 16.607 16.503 16.537 14.667 15.66 14.933 16.014 15.745 16.677 15.57 16.215 15.267 15.276 14.314 14.446 17.311 15.757 15.578 16.175 16.156 16.199 14.798 15.637 15.546 15.013 14.879 15.373 14.858 14.551 14.464 15.774 17.265 15.594 16.751 15.506 15.208 15.682 14.74 14.714 14.374 14.573 15.405 15.503 14.113 16.231 14.923 17.738 14.543 14.637 17.427 15.721 14.237 13.604 15.331 14.682 14.581 15.477 15.093 16.032 15.518 14.069 14.182 15.782 15.662 15.87 16.619 15.789 15.808 15.339 15.622 15.707 14.838 14.802 14.883 14.403 16.171 15.784 15.697 15.782 14.571 15.59 15.37 16.374 15.661 15.705 15.743 16.038 15.43 14.297 14.376 14.74 14.653 15.218 14.963 15.331 14.719 14.381 14.256 15.494 15.552 15.523 15.23 13.902 14.149 14.868 14.297 14.229 14.995 15.877 14.605 16.756 14.613 15.25 16.531 15.328 15.155 15.051 15.036 15.011 16.162 15.478 14.043 15.13 14.543 14.4 14.647 14.713 14.471 13.922 14.506 14.198 14.576 14.538 14.499 14.674 15.706 15.404 16.059 15.577 15.946 14.409 15.758 14.493 14.423 15.219 16.646 14.492 15.424 14.585 16.936 16.086 16.133 16.245 15.299 15.833 15.808 15.519 14.184 15.363 14.874 16.154 15.676 14.948 14.792 14.855 16.477 16.186 16.127 15.065 15.761 15.605 14.658 14.953 14.213 14.057 14.57 14.823 16.206 14.856 15.496 14.359 15.604 13.771 13.639 16.394 15.376 17.32 16.401 16.819 16.292 14.228 15.13 14.873 15.421 14.092 13.84 14.945 15.411 15.752 16.116 15.312 14.715 14.872 16.094 16.573 14.126 14.733 14.126 14.709 14.099 14.388 16.021 17.086 14.824 14.974 16.015 16.04 15.042 15.278 16.641 14.359 14.154 16.008 17.239 14.75 14.305 15.921 14.557 14.292 15.228 16.285 15.064 16.321 14.855 15.036 14.58 14.719 16.732 15.639 15.644 16.644 14.524 15.859 14.368 15.643 15.096 15.042 15.641 15.157 15.396 14.491 15.139 17.141 17.515 15.993 14.861 13.927 16.001 15.154 14.44 14.313 14.635 15.272 15.578 14.283 15.582 16.019 17.116 16.062 16.256 14.643 15.566 14.579 14.925 14.326 15.857 15.865 15.653 14.866 14.784 15.553 15.901 16.353 15.41 16.358 16.599 15.832 14.089 15.203 15.186 16.278 16.716 16.204 16.901 16.735 16.268 16.755 16.549 14.041 16.525 16.502 15.442 14.576 17.081 14.533 15.128 15.61 16.316 16.03 16.988 15.73 16.613 14.549 14.6 14.854 15.095 15.528 15.478 16.37 16.291 15.832 15.781 15.919 15.049 15.462 15.406 16.857 15.953 15.155 14.785 15.03 15.396 15.472 14.937 15.489 16.611 15.435 16.867 15.814 14.308 15.452 16.14 14.79 15.814 16.003 15.148 16.208 15.151 14.082 14.512 15.278 15.378 14.796 17.282 16.292 16.238 13.454 14.028 15.516 15.454 13.791 13.856 15.323 14.791 15.893 15.292 15.406 14.113 16.176 16.29 15.17 14.397 15.656 14.0 14.806 14.415 16.012 15.196 17.67 15.564 17.209 13.714 14.061 297.0980000_MZ 2-Phenylethanol glucuronide Un 1.0 None None None None 2-Phenylethanol glucuronide is a natural human metabolite of 2-phenylethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. C14H18O7 None None None 11.45 11.323 11.804 11.239 11.679 11.51 11.283 11.14 11.221 12.186 11.315 11.435 11.403 11.281 12.401 11.289 11.693 12.062 11.731 11.869 11.453 11.806 11.582 11.858 11.637 12.014 12.143 11.34 11.46 11.89 11.602 11.655 11.424 11.7 11.604 11.371 11.334 11.309 11.978 11.469 11.306 11.308 11.454 11.402 12.476 11.65 12.209 11.933 11.633 11.593 11.632 11.683 11.757 11.691 11.645 11.602 11.033 11.544 11.453 11.253 11.329 11.629 11.776 11.588 11.161 11.651 11.552 11.402 11.605 11.387 11.314 11.635 11.348 11.394 11.849 11.725 11.689 11.92 11.502 11.865 11.393 11.566 11.969 11.641 11.43 11.759 11.623 11.643 11.493 11.483 12.001 11.733 11.603 11.413 11.375 11.634 11.294 11.359 11.485 11.529 11.252 11.386 11.859 11.416 11.507 11.196 11.374 11.275 11.435 11.315 11.528 11.314 11.857 11.869 11.825 11.83 12.194 11.809 11.469 11.408 11.679 11.389 11.458 11.748 11.497 11.403 11.49 11.69 11.781 11.833 11.603 11.725 12.019 11.419 11.416 11.641 11.158 11.593 11.373 11.324 12.055 11.391 11.62 11.321 11.484 11.395 11.54 11.967 11.776 11.298 11.819 11.847 11.592 11.484 11.323 11.371 11.358 11.482 12.011 11.297 11.5 11.533 11.474 12.548 11.404 11.9 12.44 11.655 11.526 11.707 11.603 11.42 11.504 11.079 11.6 11.289 11.778 11.607 12.015 11.362 11.731 11.816 11.972 11.468 11.951 11.41 11.466 11.349 11.721 11.352 11.528 11.518 12.06 11.393 11.588 11.488 11.665 11.346 11.691 11.46 11.379 11.381 11.646 11.653 11.625 11.806 11.561 11.701 11.4 11.554 11.652 11.426 11.832 11.725 11.827 11.73 12.031 11.445 11.272 11.331 11.583 11.399 11.819 12.919 11.251 11.375 11.375 11.388 11.741 11.541 11.979 11.321 12.073 11.796 11.318 11.198 11.396 11.384 11.832 11.266 11.895 11.373 11.79 11.773 11.601 11.211 11.336 11.941 12.107 11.414 11.477 11.396 11.513 11.333 11.331 12.096 11.818 11.682 11.809 11.602 11.841 11.923 11.004 11.821 11.462 11.318 11.285 13.253 12.206 11.786 12.016 12.256 12.027 13.189 12.415 11.809 11.511 11.612 11.569 11.502 11.459 11.754 12.678 11.616 11.549 11.441 11.426 11.583 11.77 11.358 11.387 11.534 11.743 11.307 11.625 11.456 11.296 11.593 11.73 11.436 11.907 11.703 11.795 11.361 11.21 11.998 11.741 11.656 11.598 11.539 11.289 11.539 11.569 11.459 11.713 12.361 12.4 11.75 11.684 12.18 11.277 11.225 11.293 11.394 11.29 11.328 11.298 11.444 11.126 12.767 11.484 11.368 11.444 11.448 11.538 11.829 11.474 11.437 11.464 11.785 11.587 11.553 11.54 11.737 11.893 11.78 11.608 11.895 11.554 11.663 11.206 11.516 11.391 12.008 11.32 11.389 11.463 11.35 12.044 12.135 11.652 11.951 11.682 11.821 11.585 11.812 11.856 11.031 11.62 11.449 11.847 11.507 11.389 11.584 11.258 11.338 11.403 11.822 11.661 11.732 11.395 11.329 11.423 11.633 11.917 11.391 11.965 11.704 11.324 11.331 11.628 11.38 11.656 11.792 11.38 11.34 11.677 11.68 11.413 11.337 11.502 11.51 11.514 11.33 11.298 11.405 11.685 11.61 11.765 11.791 11.501 11.649 11.519 11.553 11.594 11.318 11.317 11.604 11.662 11.148 11.496 11.302 11.31 11.724 11.654 11.412 11.207 11.197 11.814 11.359 11.271 11.421 11.479 11.644 11.55 11.304 11.367 11.545 11.388 11.444 11.534 11.987 11.274 11.287 11.679 11.448 11.11 11.352 12.115 11.389 11.543 11.438 11.491 11.342 11.732 11.424 11.163 11.847 11.865 12.139 11.467 11.617 11.495 11.96 11.425 11.663 11.747 11.691 11.254 11.65 11.737 11.722 11.463 11.473 11.398 11.38 11.476 11.309 11.883 11.762 11.615 11.141 11.587 11.392 11.303 11.513 11.46 11.985 11.628 11.184 12.202 11.408 11.294 12.992 12.37 11.76 11.294 11.139 11.899 11.52 12.066 11.886 11.839 11.493 11.433 11.345 11.567 11.749 11.596 11.425 11.637 11.768 11.452 11.484 11.38 11.495 11.559 11.72 11.491 11.525 11.727 11.827 11.516 11.454 11.714 11.611 11.819 11.658 11.767 11.75 11.986 11.515 11.664 11.425 11.495 11.681 11.658 11.349 11.411 11.843 11.436 11.192 11.77 11.906 11.555 11.888 11.534 11.618 11.356 11.642 11.406 11.7 11.477 11.648 11.895 11.481 11.456 12.018 11.906 11.599 11.644 11.623 11.656 11.703 11.631 11.713 11.526 11.966 13.045 11.265 11.43 11.445 11.497 11.321 11.487 11.914 11.819 11.362 12.004 11.654 11.346 11.474 11.464 11.714 12.08 11.403 11.489 12.016 11.667 11.85 11.732 11.64 11.303 11.537 11.748 11.31 11.501 12.028 11.468 11.384 11.325 11.653 11.545 12.071 11.867 11.747 11.666 11.62 318.0767000_MZ D-4'-Phosphopantothenate Un 1.0 None None None None D-4'-Phosphopantothenate is a product of the enzyme pantothenate kinase [EC 2.7.1.33] and is involved in the pantothenate and CoA biosynthesis pathway (KEGG). D-4'-Phosphopantothenate is an intermediate in coenzyme A (CoA) biosynthesis pathway. Coenzyme A is a cofactor of ubiquitous occurrence in plants, bacteria, and animals. It is needed in a large number of enzymatic reactions central to intermediary metabolism, including the oxidation of fatty acids, carbohydrates, and amino acids. C9H18NO8P None None None 13.114 12.576 12.453 12.675 12.762 13.725 13.05 13.346 12.783 12.15 11.938 12.352 12.424 13.317 12.89 13.754 12.884 12.487 12.766 12.581 12.378 12.669 13.623 13.216 12.198 12.349 12.839 12.335 12.405 12.663 12.425 12.105 13.278 13.215 12.595 12.851 13.003 12.556 13.777 13.057 12.683 12.726 12.991 12.45 13.292 12.151 11.703 13.131 12.683 13.071 12.987 11.865 11.963 12.211 12.934 12.067 12.578 12.721 13.123 11.7 13.164 12.348 12.038 12.27 12.234 11.96 13.053 13.167 13.355 12.341 11.727 11.838 12.617 12.043 12.177 12.623 12.399 12.354 11.925 12.459 13.569 11.965 12.201 13.133 12.985 12.927 12.182 12.854 13.041 13.147 12.972 13.262 12.408 12.282 12.712 12.783 12.948 12.669 13.037 12.974 13.116 12.65 13.199 14.362 13.047 11.691 13.726 13.202 13.411 13.389 13.181 12.456 12.535 13.104 13.25 13.251 11.604 13.313 12.289 12.821 12.737 13.016 12.609 12.335 12.158 14.989 14.794 12.34 12.751 12.85 12.87 12.787 12.85 12.969 12.277 12.23 11.757 14.793 15.317 12.59 12.03 12.431 12.796 12.536 12.984 12.532 12.494 12.343 12.717 13.432 12.937 12.43 12.091 12.487 12.408 12.515 12.273 13.022 12.548 12.834 12.794 12.674 12.872 12.95 12.571 12.78 12.878 12.673 12.343 12.597 12.944 13.421 12.993 13.136 11.944 13.525 12.396 12.568 13.164 13.455 11.481 11.866 12.474 11.262 12.438 12.042 12.628 12.613 12.787 12.121 12.044 12.921 12.924 12.376 12.479 12.328 12.634 12.404 12.64 12.618 13.26 13.159 13.117 13.262 12.602 13.021 13.607 12.566 12.834 12.335 12.994 13.448 12.647 12.916 12.662 12.657 12.76 13.438 13.414 12.917 14.855 14.865 12.319 12.29 12.248 12.646 15.598 15.602 12.283 12.918 11.785 11.963 13.232 12.279 12.494 11.97 12.593 12.219 13.235 12.334 12.382 13.873 12.687 12.944 12.612 13.07 13.423 12.863 12.935 12.597 12.655 12.918 12.69 12.447 12.752 12.295 11.885 12.271 12.408 13.052 12.619 12.469 12.582 11.937 12.492 12.915 12.938 12.907 12.489 13.211 13.054 12.342 12.702 12.793 12.093 12.299 12.979 13.114 12.154 13.027 13.154 12.989 12.574 12.813 13.056 12.515 12.124 12.145 12.64 12.424 12.701 12.828 12.891 12.899 12.901 12.069 12.787 13.044 12.63 13.304 13.177 12.801 13.252 13.537 13.476 13.016 12.784 12.616 12.273 13.13 12.374 12.819 12.369 13.02 13.282 13.413 13.677 12.497 13.994 13.001 13.302 13.582 12.581 12.872 12.709 12.547 12.429 12.709 12.483 12.662 13.182 13.554 12.842 12.424 12.042 11.898 12.265 12.018 13.235 12.707 12.458 12.623 12.717 13.031 13.268 12.977 12.976 13.036 13.399 12.787 12.01 12.28 12.893 13.097 12.352 12.224 12.961 12.598 12.262 13.395 12.844 12.935 12.892 12.829 12.924 13.172 13.12 12.496 13.122 12.9 12.887 11.938 12.128 12.918 13.333 12.308 12.211 12.283 12.544 12.596 12.524 12.777 12.132 12.846 13.062 12.143 12.769 12.698 12.134 12.643 12.44 12.391 12.884 12.73 13.122 13.19 12.669 12.641 13.249 13.597 12.83 12.927 12.342 13.085 12.748 13.114 12.494 13.362 12.891 11.951 12.113 12.885 12.212 13.016 12.591 12.919 12.893 13.343 12.383 12.476 11.996 11.957 12.015 12.261 12.746 12.654 12.457 12.63 11.789 12.527 12.447 12.381 13.441 13.059 12.8 12.372 12.242 12.766 12.68 12.2 12.302 12.912 11.966 12.06 13.837 12.236 12.164 11.99 12.416 12.494 14.162 12.93 12.054 12.335 12.64 13.266 13.4 12.422 12.63 13.71 13.289 13.14 12.352 13.057 13.506 12.567 13.341 13.04 13.827 12.5 12.42 11.729 13.257 12.038 12.695 12.698 12.21 12.961 12.636 12.762 12.585 13.297 12.905 12.415 12.801 13.001 13.603 11.095 12.239 12.388 12.661 12.612 12.326 12.403 12.087 12.047 13.213 11.892 12.749 13.284 13.094 13.102 12.564 12.819 12.985 12.934 12.828 12.538 13.176 12.904 12.213 12.527 12.249 12.616 12.445 13.147 12.468 12.439 12.395 12.695 13.08 12.17 12.733 12.231 12.871 13.144 13.049 13.355 12.59 12.995 13.536 12.861 12.353 13.042 12.387 12.873 12.946 13.119 12.942 13.185 12.889 13.622 12.807 13.406 12.889 12.558 12.727 12.731 12.803 12.91 12.52 12.456 13.609 13.088 12.386 13.015 12.049 12.6 13.045 12.83 13.031 12.099 12.474 12.392 12.697 12.939 12.631 11.767 12.507 12.108 11.772 12.262 12.388 12.12 11.767 12.487 12.776 12.213 11.464 12.34 11.713 12.769 12.23 12.647 12.529 12.402 12.698 11.567 11.806 12.424 12.597 12.888 13.411 13.319 12.601 12.296 13.404 12.673 12.942 13.18 12.833 12.587 12.52 12.554 13.061 11.949 12.821 12.637 318.2827000_MZ Sphingosine Un 1.0 None None None None C18H37NO2 None None None 11.894 10.863 10.632 10.595 11.931 11.473 11.36 10.902 11.116 11.575 11.014 10.916 10.668 10.636 10.758 10.745 10.45 11.018 10.933 10.472 11.42 10.539 11.153 10.58 11.14 10.221 10.545 10.595 10.724 11.105 10.45 10.742 11.092 10.799 11.081 11.645 10.902 10.599 10.624 10.806 11.572 11.431 11.383 10.626 10.19 10.7 11.44 10.284 10.776 10.646 10.61 10.933 11.065 10.562 10.796 11.214 10.579 10.918 10.487 10.884 10.789 10.841 11.191 10.728 10.497 11.082 10.645 10.703 11.078 11.019 11.219 10.657 10.759 11.636 10.061 10.979 10.98 11.042 10.981 10.984 10.875 10.512 10.693 10.614 11.442 11.12 10.985 10.888 11.081 10.709 9.875 10.544 10.878 10.763 10.574 10.716 10.977 10.867 10.895 10.904 11.135 10.958 10.62 11.038 11.009 11.255 10.96 10.918 10.964 11.149 10.506 10.76 11.09 10.946 10.515 11.228 11.013 11.096 11.436 10.471 11.579 11.319 10.978 10.443 11.08 9.971 10.687 11.118 10.459 11.041 10.789 10.753 10.888 10.417 10.634 10.807 10.899 11.007 10.751 11.6 11.028 10.903 11.192 10.821 11.04 10.962 10.769 10.666 10.627 11.259 10.96 11.272 10.974 10.521 11.528 11.195 10.795 10.95 10.686 10.625 10.939 10.808 10.741 10.806 10.9 10.856 10.37 11.366 11.815 11.147 10.631 10.701 10.602 11.19 10.474 10.822 10.649 10.985 10.99 11.041 10.988 10.759 10.497 11.003 10.298 11.436 10.776 10.658 11.172 10.774 10.781 10.803 10.542 11.03 11.248 10.615 10.792 10.723 10.908 11.234 10.623 10.904 11.032 10.606 10.986 11.217 10.4 10.483 10.805 11.098 10.691 10.798 11.003 10.739 10.914 10.627 10.445 10.619 10.625 10.647 10.24 9.971 10.801 10.719 11.004 10.785 10.682 10.803 10.95 11.902 10.993 11.439 10.643 11.895 12.565 12.309 12.373 12.244 11.078 10.717 10.561 10.617 10.864 10.986 10.883 11.031 11.302 10.979 11.28 11.148 11.092 11.029 10.762 10.622 11.01 10.579 11.082 11.104 11.151 11.246 10.57 11.586 11.418 12.108 11.627 11.044 10.671 10.389 10.28 10.609 10.879 10.818 10.961 10.629 10.394 11.628 10.765 10.67 10.555 10.919 10.74 10.889 10.859 10.594 10.496 10.563 10.901 10.51 11.079 11.191 10.425 10.347 11.211 10.915 10.74 10.741 11.319 10.454 11.001 10.559 10.757 11.205 11.036 10.691 10.717 10.599 10.418 10.447 10.711 10.825 11.002 10.672 11.387 10.733 11.124 10.714 10.401 10.971 10.527 10.593 11.31 10.768 11.544 12.251 12.654 12.852 12.448 11.323 11.31 11.1 10.916 10.969 11.406 10.84 11.049 11.03 10.627 10.923 10.827 10.237 10.91 12.03 12.046 10.567 9.836 10.86 10.472 10.58 10.407 10.978 11.874 12.2 12.336 10.659 12.561 11.416 10.624 11.352 11.386 10.73 10.693 10.599 11.428 10.772 10.375 11.462 10.278 11.008 11.247 10.859 10.01 11.214 11.011 10.645 10.603 11.292 10.56 10.738 10.658 10.366 11.586 10.813 10.813 10.586 10.906 10.978 9.821 10.465 11.861 12.324 10.904 11.955 10.741 10.454 11.312 11.64 10.162 10.491 10.898 10.466 11.193 10.49 11.706 11.182 12.118 11.128 10.988 10.849 10.84 9.971 10.656 10.826 12.037 10.709 10.727 10.93 11.068 10.878 10.86 10.886 11.004 12.833 12.731 11.398 10.546 10.677 13.039 13.01 10.729 11.39 12.226 13.406 10.513 10.79 10.77 10.832 11.499 11.942 10.906 11.02 10.713 11.132 12.235 12.359 11.16 11.867 11.435 10.826 10.779 11.217 11.008 11.375 10.753 11.041 10.962 10.504 10.69 10.413 10.529 10.932 10.57 10.647 11.345 10.991 10.435 10.418 10.49 12.953 10.554 10.903 10.893 11.163 11.304 10.664 11.085 10.61 10.628 10.876 11.877 10.752 10.672 11.066 10.703 10.865 11.109 11.089 10.762 12.677 10.189 10.556 10.81 11.263 11.213 11.113 11.234 11.236 10.803 11.276 11.311 11.088 10.957 10.799 10.879 11.352 10.459 11.074 10.396 10.239 10.677 10.983 10.537 10.126 10.18 11.125 10.568 10.113 11.331 10.92 10.927 11.128 10.128 11.101 11.169 10.364 10.412 10.462 10.388 10.725 10.95 10.878 10.427 11.619 10.799 10.819 10.783 10.417 10.656 11.093 11.101 11.154 10.826 10.727 10.858 10.289 10.596 10.6 10.673 10.539 11.996 10.396 10.906 10.921 11.201 10.775 10.328 10.359 10.923 11.037 10.806 11.05 10.555 10.814 10.535 10.494 10.727 10.287 11.759 10.542 10.933 10.9 10.76 10.857 10.733 11.189 11.233 10.951 10.49 10.941 10.49 10.806 11.517 10.687 10.802 10.997 10.687 10.743 10.606 10.757 10.323 10.839 10.434 10.592 10.687 10.027 10.447 10.951 10.595 10.346 10.719 10.429 10.603 10.708 10.388 10.328 10.34 11.28 10.777 10.383 299.2007000_MZ Retinoic acid Un 1.0 None None None None All-trans-retinoic acid is an isomer of retinoic acid, the oxidized form of Vitamin A. Retinoic acid functions in determining position along embryonic anterior/posterior axis in chordates. It acts through Hox genes, which ultimately controls anterior/posterior patterning in early developmental stages (PMID: 17495912). It is an important regulator of gene expression during growth and development, and in neoplasms. As a drug, all-trans-retinoic acid is known as tretinoin. Tretinoin is derived from maternal vitamin A and is essential for normal growth and embryonic development. An excess of tretinoin can be teratogenic. Tretinoin is used in the treatment of psoriasis; acne vulgaris; and several other skin diseases. It has also been approved for use in promyelocytic leukemia (leukemia, promyelocytic, acute). C20H28O2 None None None 12.257 12.408 12.542 13.29 12.806 12.783 12.531 12.808 12.327 12.908 12.623 12.643 12.51 11.954 12.663 12.335 12.414 12.662 12.483 12.454 12.255 12.26 12.37 13.012 12.764 12.48 12.758 11.751 12.488 12.864 12.152 12.583 12.471 12.424 12.189 12.692 12.171 12.306 12.312 12.462 13.014 12.556 12.28 11.986 13.706 12.197 13.515 12.234 12.829 13.039 12.394 13.18 12.411 12.304 12.092 13.065 12.392 11.807 12.258 12.112 12.857 12.987 12.279 12.568 13.689 12.9 12.978 12.432 12.194 12.1 12.838 12.68 12.32 12.782 12.203 12.6 12.618 12.654 12.354 12.694 12.12 12.791 12.457 12.175 12.761 12.638 12.816 12.709 12.799 12.679 12.32 12.221 12.602 12.204 12.753 12.492 12.505 12.697 12.51 12.622 12.573 12.274 12.847 12.357 12.103 12.785 12.744 12.209 12.827 12.358 12.241 12.146 12.368 12.675 12.349 13.124 12.238 12.314 12.916 12.487 12.549 12.422 12.403 12.295 12.183 12.776 12.715 13.273 12.291 12.354 12.523 12.958 13.519 12.238 12.352 12.739 12.505 13.249 12.845 12.58 12.486 12.541 13.099 12.631 12.75 13.108 12.7 12.426 12.178 12.55 12.872 13.249 12.092 12.151 12.643 12.366 12.995 12.4 12.62 12.901 12.889 12.528 12.404 12.387 12.782 12.065 12.394 12.817 12.741 12.46 12.375 12.346 12.336 12.47 12.636 12.159 12.045 12.564 12.355 12.225 12.773 12.519 12.435 12.895 12.595 12.589 12.195 12.69 12.533 12.674 12.132 12.109 12.482 12.755 12.469 12.554 12.72 12.408 12.474 12.988 12.225 12.5 12.35 12.13 12.281 12.642 11.919 12.521 11.805 12.64 11.901 12.51 12.586 12.214 13.04 12.412 12.506 11.944 11.899 12.344 12.737 12.519 12.25 12.658 12.549 12.376 12.368 12.383 12.884 12.773 13.122 13.062 12.259 12.778 12.338 13.331 12.508 12.271 12.308 12.566 12.671 12.816 12.557 12.669 12.548 12.54 12.37 12.51 12.766 12.255 12.32 12.754 12.94 12.339 12.346 12.108 12.5 12.439 12.671 12.733 12.533 12.36 12.428 12.42 12.503 12.332 12.139 12.454 11.985 12.01 12.768 12.567 12.251 12.023 12.425 12.771 12.187 12.202 12.058 12.717 12.576 13.388 12.625 12.922 12.651 12.538 12.94 12.838 13.036 12.799 12.376 12.143 12.846 12.172 12.433 12.095 12.882 11.842 12.097 12.512 12.289 12.634 12.749 12.634 12.643 12.495 12.38 12.41 12.24 12.173 12.943 12.641 12.744 12.108 12.329 12.264 12.157 12.433 12.417 12.572 12.46 12.33 12.583 12.541 12.731 12.645 12.257 12.3 12.1 13.636 12.586 12.196 13.073 13.004 12.684 12.556 12.449 12.382 12.618 13.026 12.552 12.813 12.341 11.891 12.026 12.335 12.26 12.194 12.126 12.94 12.161 12.261 12.851 12.077 12.675 12.256 12.249 12.482 13.449 12.53 12.27 12.468 12.563 13.213 12.523 12.413 12.301 12.039 12.223 12.801 11.871 12.92 12.454 12.349 12.314 12.695 12.463 11.991 12.25 12.304 12.354 11.976 12.135 12.862 12.573 12.953 12.168 12.217 12.356 12.808 12.786 13.614 12.276 12.555 12.677 12.432 11.861 12.424 12.09 12.042 12.386 12.271 12.75 12.586 12.843 12.656 12.338 12.516 12.481 12.084 12.181 12.624 12.712 12.226 12.562 12.202 12.152 12.534 12.378 11.954 12.146 12.632 12.251 12.826 12.704 12.643 12.4 12.454 12.357 12.928 11.948 12.31 12.307 12.619 12.295 12.377 13.121 12.742 12.709 12.64 13.102 12.762 12.349 12.38 12.361 12.274 12.076 13.158 12.309 12.673 12.194 13.163 15.259 12.767 12.713 12.303 12.376 12.802 12.856 12.44 12.706 12.311 13.064 12.806 11.735 12.206 12.308 11.66 12.105 12.168 12.728 12.964 12.352 12.284 12.489 12.327 12.211 12.993 12.695 12.238 11.829 12.7 12.106 12.443 12.314 12.123 12.548 13.075 12.985 12.53 12.402 13.176 13.0 12.384 13.623 12.917 12.332 12.51 12.297 11.962 12.372 12.525 12.623 12.812 12.221 12.365 12.302 12.505 12.134 12.396 12.32 12.211 11.972 12.447 12.37 12.999 12.839 12.527 12.532 12.576 12.472 12.521 12.348 12.537 12.271 12.379 12.302 12.251 12.569 12.399 11.983 12.84 12.285 12.468 12.588 12.893 12.575 12.441 12.375 12.388 12.447 12.276 12.524 12.252 12.314 13.355 12.469 12.244 12.246 12.046 12.438 12.795 13.121 12.123 12.048 12.102 12.378 12.131 12.699 12.787 12.136 11.992 12.036 12.149 12.272 12.373 12.297 12.166 12.612 12.385 13.084 12.783 11.933 12.42 12.489 12.599 12.674 12.227 12.519 12.683 12.336 12.63 12.39 12.72 12.494 12.807 11.888 12.356 12.615 12.588 12.568 12.517 12.266 12.343 12.365 12.25 12.485 12.284 12.284 12.228 12.189 12.508 12.283 12.301 12.217 12.747 11.983 12.287 300.0486000_MZ Un 1.0 None None None None C8H16NO9P None None None 13.332 13.288 13.344 13.514 13.397 13.553 13.894 13.431 13.492 12.979 13.044 13.304 13.554 13.533 13.44 13.896 13.604 13.255 13.214 13.352 13.716 14.354 14.078 13.61 13.172 13.305 13.489 13.813 13.084 13.277 13.244 13.263 13.452 13.344 13.3 13.297 13.547 13.903 13.789 13.479 13.503 14.111 13.45 13.681 13.328 13.479 12.614 13.735 13.626 13.806 13.327 12.778 13.295 13.336 13.667 13.082 13.352 13.738 13.801 13.196 13.57 13.294 13.888 13.33 13.07 13.333 13.371 13.676 13.338 13.882 13.573 13.114 13.426 13.551 13.778 13.264 13.631 13.487 13.178 13.109 14.542 13.253 13.548 13.97 13.614 13.731 13.476 13.375 13.506 13.562 13.91 13.583 13.241 13.481 13.178 13.43 13.265 13.412 13.397 13.544 13.417 13.8 14.355 14.317 13.699 12.936 12.95 13.892 13.485 13.745 13.468 13.179 13.646 13.441 13.893 13.423 13.307 14.264 13.652 13.68 13.373 13.641 13.658 13.645 13.607 14.112 13.885 12.833 12.944 13.546 13.471 13.164 13.281 13.845 13.675 13.369 13.241 13.978 14.511 13.372 12.911 13.247 13.436 13.31 13.322 13.128 13.169 13.429 14.181 13.659 13.271 12.97 13.3 13.302 13.186 14.049 13.375 13.23 13.644 13.42 13.539 13.391 13.43 13.236 13.396 13.694 13.601 13.356 13.309 13.084 13.626 13.582 13.409 13.645 13.483 13.676 13.603 13.364 13.341 13.646 13.086 13.544 13.522 13.277 13.701 13.065 13.578 13.561 13.639 13.822 13.594 13.502 13.156 13.343 13.1 13.143 13.137 13.381 13.302 13.215 13.847 13.615 13.418 13.636 13.5 13.537 13.826 13.313 13.637 13.188 13.713 13.691 13.362 13.396 13.211 13.596 13.544 13.819 13.697 13.497 14.077 14.145 13.778 12.938 13.469 13.593 14.439 14.361 13.248 13.688 13.239 13.264 13.7 13.417 13.413 13.954 13.351 13.457 13.615 13.341 13.371 13.79 13.34 13.477 13.283 13.703 14.109 13.32 13.112 13.599 13.588 13.92 13.696 13.899 13.734 13.3 13.066 13.455 13.112 13.357 13.458 13.168 13.434 13.278 13.391 13.356 13.832 13.748 13.641 13.44 13.298 13.668 13.747 13.45 13.451 13.577 13.852 13.576 13.499 13.582 13.618 13.158 13.333 13.522 13.544 13.298 13.267 13.205 13.062 13.324 13.552 13.449 13.388 13.42 13.443 13.306 13.72 13.607 13.149 13.681 14.301 13.454 13.681 13.289 13.527 13.087 13.214 13.399 13.094 13.851 13.267 13.288 13.253 13.719 13.516 13.665 13.649 14.005 13.692 13.233 13.44 13.405 13.611 13.517 13.477 13.324 13.267 13.441 13.35 12.722 13.433 13.785 13.256 13.253 12.797 12.912 13.334 13.899 13.473 13.147 13.076 13.448 13.257 13.459 13.632 13.422 13.487 13.731 13.857 13.424 13.297 13.468 13.041 13.882 13.347 13.445 13.609 13.514 13.009 13.64 13.597 13.731 13.568 13.296 13.512 13.737 13.582 13.852 13.571 13.475 14.011 12.931 13.385 13.542 13.732 13.715 13.525 13.442 13.299 13.589 13.601 13.934 13.425 13.898 13.223 13.486 13.7 13.522 13.5 13.279 13.899 13.527 13.864 13.561 13.694 13.515 14.267 13.587 13.77 13.723 13.5 13.991 13.185 13.664 13.638 13.37 13.638 13.498 13.752 13.64 14.835 13.359 13.011 13.729 13.597 13.541 13.879 13.655 13.056 14.066 13.803 13.957 13.265 13.251 13.27 13.262 13.362 13.528 13.636 13.365 13.485 13.642 13.566 13.752 13.544 13.398 13.138 13.485 13.371 13.408 13.108 13.598 13.43 13.26 13.814 13.433 13.535 12.886 13.602 13.155 13.671 13.415 13.492 13.439 13.687 13.837 13.676 13.475 13.417 13.605 13.751 13.772 13.187 13.331 14.412 13.643 13.801 13.477 13.898 13.53 13.338 13.474 13.743 13.683 13.504 13.704 13.288 13.759 13.793 13.883 13.689 13.689 13.705 13.584 13.563 13.353 13.468 12.764 13.418 13.458 13.24 13.556 13.289 14.14 13.132 13.557 13.407 13.143 13.437 13.663 13.53 13.47 13.001 13.619 14.049 13.434 13.312 13.16 13.457 13.501 13.721 13.563 14.361 13.632 13.605 13.778 13.283 13.114 13.22 13.297 13.523 13.738 13.278 13.948 13.637 13.619 13.465 13.659 13.356 13.459 13.478 13.814 13.288 13.624 13.501 13.657 13.883 13.711 13.604 13.548 13.714 13.513 13.15 14.021 13.671 13.664 13.412 13.373 13.488 13.725 13.624 13.403 13.42 13.458 13.769 13.682 13.335 13.402 13.82 13.66 13.863 14.227 13.615 13.502 14.171 13.775 14.283 13.223 13.047 13.521 12.808 13.219 13.219 12.78 13.261 12.93 13.391 13.298 13.257 13.498 13.071 13.105 13.176 13.086 13.04 13.642 13.829 13.21 13.095 12.991 13.159 13.215 13.402 13.417 13.168 13.134 13.436 13.384 13.594 13.495 13.375 13.087 13.192 13.666 13.772 13.588 13.951 13.425 301.2167328_MZ Retinyl ester Un 1.0 None None None None Retinyl ester is a substrate for Lecithin retinol acyltransferase and Retinal pigment epithelium-specific 65 kDa protein. C20H30O2, Eicosapentaenoic acid None None None 16.029 15.809 15.167 15.737 15.144 15.692 15.186 17.332 15.318 14.5 14.999 15.48 14.372 14.813 15.861 15.968 14.829 14.971 15.175 14.763 14.317 15.024 15.39 14.294 14.88 13.768 15.27 15.48 15.149 14.929 14.419 14.502 15.119 15.367 14.57 16.264 14.967 13.307 14.835 15.318 15.381 16.234 14.16 14.115 13.634 14.503 16.629 14.124 15.033 16.332 14.879 14.904 14.545 13.448 14.582 16.474 16.198 14.552 14.076 14.454 16.701 14.991 14.763 15.412 15.854 17.016 17.383 14.89 14.528 14.542 15.79 15.379 14.885 15.328 14.713 15.747 15.343 15.072 14.92 14.325 15.928 14.943 14.499 15.113 16.62 15.052 14.822 15.845 17.134 16.92 14.292 14.862 15.878 15.733 16.159 14.796 15.467 15.955 15.67 15.7 15.43 14.434 15.062 15.475 14.991 14.869 14.557 15.837 15.731 15.544 14.902 13.935 15.876 16.249 16.248 16.764 14.327 15.779 15.66 14.834 15.532 15.31 15.377 13.825 14.318 16.149 16.398 15.46 14.299 14.574 15.078 14.148 14.403 15.173 15.869 15.544 15.747 16.978 16.515 15.758 14.562 15.473 15.326 14.824 15.554 15.943 15.812 13.658 14.703 15.303 15.493 15.474 14.776 14.441 15.38 15.018 15.07 15.004 16.879 16.112 14.274 14.311 14.657 15.053 15.062 14.401 14.094 16.94 16.716 14.973 15.037 14.445 14.199 16.946 14.581 15.449 14.474 14.862 14.648 14.476 15.571 15.492 15.438 16.132 14.661 15.642 15.06 14.827 15.212 15.211 13.895 13.853 15.573 16.471 15.574 15.398 14.683 15.113 15.443 15.871 14.659 16.395 15.717 14.405 14.612 15.145 14.957 13.936 14.403 14.985 14.444 14.95 15.466 14.549 16.24 14.973 14.968 14.156 14.731 15.455 16.07 15.752 14.168 14.796 17.597 15.545 16.465 16.656 14.307 15.415 16.439 16.061 14.533 15.172 15.122 15.027 15.679 15.235 14.833 15.247 15.589 17.282 16.417 15.884 16.084 16.386 14.975 15.122 15.984 14.574 15.169 14.867 14.854 13.992 15.257 13.658 15.042 16.091 15.751 15.106 14.318 16.468 14.315 15.389 14.96 16.174 15.312 14.217 15.692 14.796 14.939 16.286 16.383 14.733 15.44 16.406 15.073 15.424 14.168 15.259 15.856 15.346 15.621 15.293 15.003 14.371 14.423 14.233 14.676 15.558 15.338 15.241 16.189 15.337 15.866 15.586 14.892 14.539 15.085 15.962 14.535 15.221 15.79 16.258 14.885 15.173 14.858 15.187 14.219 14.898 15.61 15.945 16.141 13.978 15.051 14.96 14.89 14.323 16.565 15.803 16.371 15.948 15.943 15.707 15.983 16.262 16.002 14.471 14.854 14.692 14.167 14.386 15.942 15.254 14.842 14.311 15.648 14.202 15.796 14.849 15.501 15.99 15.392 14.923 14.679 15.006 14.636 15.008 15.042 16.496 14.627 14.753 16.063 14.148 16.886 14.644 14.577 15.12 15.514 15.657 14.456 15.656 15.235 14.966 14.328 15.26 14.906 13.739 14.425 14.999 13.569 15.027 14.527 14.88 15.461 15.169 14.748 14.023 14.156 13.631 15.652 14.321 14.646 13.75 14.51 15.634 14.811 14.97 16.465 16.602 16.636 17.421 14.578 15.025 15.548 15.615 13.551 15.037 14.11 14.268 14.75 14.838 15.333 16.182 17.173 15.984 14.845 14.497 14.389 13.912 14.837 15.594 15.994 14.792 15.815 15.767 14.43 15.49 15.833 14.568 14.863 16.104 15.014 17.059 16.22 16.996 16.585 16.55 14.876 16.723 14.358 14.69 16.037 15.458 14.818 15.323 16.458 16.411 15.905 15.777 15.44 16.158 14.82 14.775 15.356 15.483 15.026 15.811 14.277 14.764 15.192 17.094 16.396 15.636 15.259 15.076 16.577 15.569 15.765 15.244 16.22 15.636 16.264 15.702 13.677 13.644 14.523 14.329 14.812 14.764 15.765 15.057 15.714 15.19 16.529 15.464 14.744 17.116 15.328 14.972 14.15 16.023 14.339 14.771 15.883 15.829 15.731 14.414 14.669 14.663 14.948 16.237 16.699 14.681 15.499 14.092 14.999 14.53 14.873 14.485 15.349 15.958 14.088 15.785 13.735 16.241 14.451 14.419 14.756 15.503 14.41 14.495 14.505 15.735 15.133 15.128 15.886 15.152 15.61 15.595 15.215 15.52 15.094 14.264 14.51 14.535 14.177 14.939 15.183 14.542 13.91 15.779 15.265 15.527 15.291 15.307 15.046 15.822 15.415 15.423 15.264 15.239 14.939 14.794 15.109 14.597 14.86 14.998 16.419 14.403 15.875 15.695 15.101 13.837 13.809 13.712 14.177 14.437 13.968 14.594 15.028 14.625 14.632 14.187 14.801 15.167 16.293 15.711 14.584 17.061 15.62 17.148 14.871 15.156 15.749 15.034 15.202 14.651 13.597 14.848 15.941 14.711 15.543 15.361 14.591 15.245 15.565 15.57 14.635 14.436 13.868 14.29 14.915 14.93 14.999 15.039 14.427 13.976 13.671 14.008 14.351 16.147 16.043 15.124 15.259 15.51 14.453 13.842 303.1974304_MZ 16a-Hydroxydehydroisoandrosterone Un 1.0 None None None None 3a,16b-Dihydroxyandrostenone is an unusual steroid found in the urinary excretion of a subject having a virilizing malignant adrenocortical tumor; apparent 21-steroid hydroxylase deficiency is discussed at the light of these results and of the hormonogenesis enzymatic induction of the tumour biopsy. (PMID 198067). C19H28O3 None None None 12.355 12.143 12.376 11.645 12.179 12.385 12.352 13.595 12.346 13.44 11.82 12.237 11.492 11.975 11.774 12.046 12.374 12.793 12.548 12.618 11.911 12.655 12.545 12.584 12.189 11.64 13.817 11.754 11.322 12.34 12.267 12.089 12.051 12.154 12.514 12.938 12.147 11.599 12.083 12.029 12.685 12.428 11.801 11.821 12.392 11.921 14.251 11.994 12.267 12.453 12.378 12.618 12.033 11.928 11.999 12.375 13.001 12.55 11.79 11.563 12.288 12.116 11.906 12.352 12.077 12.432 12.369 11.992 12.139 12.728 12.09 12.265 12.379 12.678 12.126 12.501 12.825 13.108 12.536 12.382 11.769 11.907 12.273 12.143 12.94 12.367 11.872 12.352 12.631 12.697 12.471 12.276 11.971 12.098 12.548 12.243 11.649 12.305 12.704 12.129 11.664 11.939 12.19 12.77 11.756 11.86 11.739 12.061 12.761 12.236 12.025 11.952 12.205 12.603 11.587 12.439 12.938 12.402 12.564 12.232 12.352 12.175 12.852 12.235 11.968 13.68 13.426 12.953 12.449 12.565 12.604 12.225 12.322 12.225 12.472 12.184 11.955 13.525 12.885 12.493 12.708 11.662 12.025 11.886 11.945 12.317 12.031 12.256 11.894 12.427 12.115 13.247 13.011 12.181 12.35 12.17 12.273 12.124 12.375 12.089 12.016 12.025 11.595 12.04 11.903 12.049 14.119 12.708 12.754 12.324 12.341 11.587 11.997 12.694 12.26 11.898 13.036 11.704 12.099 12.088 12.716 12.781 12.371 13.47 11.993 12.88 12.34 12.213 12.254 12.042 12.073 11.93 12.045 11.78 12.077 11.912 11.837 11.779 12.672 12.336 11.8 11.908 13.117 11.762 11.807 12.091 11.685 12.612 11.949 12.359 12.143 12.0 12.287 12.455 12.05 12.79 12.736 11.839 11.969 12.54 13.728 13.487 12.387 12.476 12.186 11.802 12.901 13.114 12.112 12.573 13.664 12.636 12.287 12.69 12.284 13.625 12.061 12.061 13.099 11.701 12.412 12.373 12.164 12.016 12.436 12.2 12.106 12.234 12.396 12.278 12.078 12.024 11.871 11.685 11.667 12.528 12.366 12.094 12.271 12.24 12.468 12.7 11.516 12.506 12.396 12.487 12.398 12.414 11.796 11.636 13.587 12.591 12.416 12.378 12.278 12.723 11.728 11.271 12.304 11.994 12.017 12.155 12.476 12.201 11.851 11.622 11.545 11.929 12.289 12.441 12.584 12.159 12.387 12.322 12.367 12.013 12.255 11.804 11.66 11.932 13.311 12.747 12.689 12.502 11.662 12.532 12.266 12.572 12.573 12.233 11.692 12.293 12.257 11.694 11.872 12.188 12.141 12.672 12.646 12.721 13.309 12.511 12.065 12.371 12.635 12.532 12.23 11.363 11.714 15.061 11.761 11.623 12.298 12.261 11.73 12.637 12.271 12.859 12.616 12.089 12.524 12.099 12.318 11.83 11.854 12.37 11.84 12.163 11.722 11.826 12.066 12.249 12.383 11.541 12.505 11.849 11.748 12.399 11.674 12.054 12.737 12.438 12.791 12.632 12.754 12.147 12.597 11.636 11.716 12.237 11.952 12.624 11.786 11.866 12.168 12.499 11.975 12.577 12.24 12.437 12.58 12.298 11.356 11.89 12.216 12.682 12.481 12.321 11.98 12.248 12.798 12.802 12.079 12.235 12.386 12.41 11.646 12.39 11.639 11.646 12.097 12.03 12.646 12.219 12.927 12.323 12.085 12.424 12.383 12.382 12.752 12.658 12.657 11.987 12.085 11.568 11.537 12.04 11.896 11.643 11.685 12.288 12.429 12.687 12.582 12.252 12.338 12.54 12.364 12.784 11.522 12.304 12.148 11.976 12.109 12.199 12.548 12.501 12.275 12.156 11.649 12.4 12.44 12.465 13.247 11.737 11.749 12.032 12.289 12.872 12.648 12.642 11.919 11.738 12.536 12.508 11.867 12.332 12.012 12.61 12.395 12.398 12.663 12.473 11.98 12.293 11.792 12.335 11.726 12.487 12.319 12.368 12.249 12.364 12.28 11.631 11.334 12.805 12.659 12.584 12.086 11.589 11.581 12.243 12.162 11.938 12.199 12.322 12.969 11.455 12.495 12.19 12.743 12.335 12.443 11.829 12.078 11.722 12.904 11.559 12.153 12.171 13.551 11.935 12.2 12.856 11.868 12.496 11.989 12.704 12.384 12.169 11.663 12.289 12.213 11.998 12.681 12.68 12.307 12.196 11.953 12.787 12.542 11.583 12.018 12.391 12.175 11.858 12.514 12.313 11.762 12.625 12.504 11.794 12.156 12.272 11.868 12.387 12.312 12.27 12.119 11.963 12.375 12.209 12.322 11.973 12.442 12.185 12.248 12.196 12.464 12.669 12.274 12.038 12.745 12.011 11.821 12.043 12.194 12.069 12.165 12.244 12.765 12.138 11.899 11.631 12.364 11.997 12.053 12.702 11.696 12.116 11.495 11.717 12.237 12.399 12.299 11.655 12.661 12.859 12.45 11.6 12.332 12.058 12.581 11.505 11.785 12.343 11.779 12.559 12.78 12.12 11.884 12.194 12.251 11.957 11.578 11.964 11.518 11.893 12.089 12.494 11.887 12.399 12.146 12.845 12.925 11.453 303.2325397_MZ Arachidonic acid Un 1.0 None None None None Arachidonic acid is a polyunsaturated, essential fatty acid. It is found in animal and human fat as well as in the liver, brain, and glandular organs, and is a constituent of animal phosphatides. It is formed by the synthesis from dietary linoleic acid. Arachidonic acid mediates inflammation and the functioning of several organs and systems either directly or upon its conversion into eicosanoids. Arachidonic acid in cell membrane phospholipids is the substrate for the synthesis of a range of biologically active compounds (eicosanoids) including prostaglandins, thromboxanes, and leukotrienes. These compounds can act as mediators in their own right and can also act as regulators of other processes, such as platelet aggregation, blood clotting, smooth muscle contraction, leukocyte chemotaxis, inflammatory cytokine production, and immune function. Arachidonic acid can be metabolized by cytochrome p450 (CYP450) enzymes to 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acids (EETs), their corresponding dihydroxyeicosa-trienoic acids (DHETs), and 20-hydroxyeicosatetraenoic acid (20-HETE). The production of kidney CYP450 arachidonic acid metabolites is altered in diabetes, pregnancy, hepatorenal syndrome, and in various models of hypertension, and it is likely that changes in this system contribute to the abnormalities in renal function that are associated with many of these conditions. Phospholipase A2 (PLA2) catalyzes the hydrolysis of the sn-2 position of membrane glycerophospholipids to liberate arachidonic acid (PMID: 12736897, 12736897, 12700820, 12570747, 12432908). C20H32O2, Cis-8,11,14,17-Eicosatetraenoic acid, Mesterolone None None None 18.206 17.76 17.042 16.378 16.967 18.756 18.542 19.896 17.299 17.007 16.779 17.858 16.549 17.483 16.933 17.674 16.921 17.884 17.484 16.662 17.576 17.484 18.741 16.14 17.631 16.122 17.411 17.572 16.388 16.272 16.046 16.179 16.743 16.628 16.509 19.089 17.838 15.968 17.238 17.759 18.332 18.713 17.094 16.615 15.952 16.843 18.445 15.933 15.695 16.645 16.686 16.664 17.44 15.366 17.426 19.046 18.05 17.642 17.092 17.33 18.112 17.329 16.807 17.223 17.206 17.34 16.937 17.534 16.603 17.99 18.738 16.979 16.682 18.137 17.059 17.968 18.502 17.244 17.805 16.534 17.776 16.052 15.933 16.652 18.904 17.57 16.433 17.391 18.194 18.231 15.641 16.469 17.12 16.893 17.335 16.887 17.25 17.078 17.649 17.83 17.091 16.804 17.343 18.87 16.956 17.84 16.836 17.923 18.551 17.221 16.232 16.769 17.662 17.636 17.186 17.99 17.5 19.145 18.304 17.793 18.052 17.636 18.015 16.876 17.496 19.383 19.976 19.661 16.867 16.997 17.387 15.976 16.94 17.726 18.082 17.437 18.096 20.239 19.787 18.091 16.873 18.452 17.526 16.792 17.388 17.526 16.8 15.268 17.057 17.593 17.151 17.742 17.762 17.106 18.145 17.878 17.757 17.98 17.864 17.502 17.684 16.907 17.347 17.566 17.231 16.847 15.88 17.769 18.268 17.353 16.848 17.012 17.023 19.259 16.26 17.493 16.376 16.405 17.577 17.545 16.904 16.981 16.909 17.449 16.527 19.322 16.769 17.038 17.523 17.055 17.055 17.334 16.361 18.034 17.52 16.79 16.611 16.871 18.662 17.816 16.777 18.188 18.256 16.53 16.926 17.492 16.605 16.943 16.845 17.233 16.591 16.913 18.437 16.97 17.51 17.103 16.625 16.991 17.172 17.854 19.269 19.205 16.694 17.309 18.295 16.476 19.503 19.846 16.926 18.418 18.444 18.403 16.626 18.26 17.155 19.985 17.628 16.832 17.63 17.039 17.152 17.832 17.506 16.958 17.677 17.521 18.203 17.793 17.717 18.016 17.419 17.281 16.804 16.757 17.668 15.563 17.207 17.929 17.411 17.648 16.203 17.871 17.426 18.409 18.23 18.274 17.194 17.469 17.67 15.8 16.89 16.863 18.991 16.742 17.071 18.76 18.335 18.163 17.017 17.041 17.325 17.808 17.362 17.649 16.98 16.676 17.232 16.255 17.174 17.431 17.079 16.568 17.685 17.167 16.738 16.982 17.581 16.094 17.041 17.086 17.234 17.662 17.873 17.072 16.295 16.915 16.725 16.391 16.043 17.134 16.788 17.447 17.48 17.197 17.746 17.514 17.451 17.197 18.295 18.272 19.387 17.948 17.773 17.131 17.311 17.465 16.796 16.873 17.246 17.086 16.639 16.462 17.372 17.132 16.682 16.591 18.123 18.152 17.789 16.523 17.347 17.833 17.622 16.923 15.893 17.838 17.178 16.847 16.792 18.298 16.983 17.34 18.296 17.011 17.838 17.325 16.825 18.054 17.39 17.241 16.806 17.132 17.612 16.014 16.144 18.146 16.697 17.452 17.26 18.016 16.762 17.669 16.947 16.726 17.147 17.826 17.144 16.137 16.636 15.491 17.688 17.71 17.525 16.542 18.03 17.699 16.606 17.197 17.412 17.962 18.016 18.636 17.011 18.217 18.426 18.301 15.763 18.263 16.907 16.845 18.014 17.423 18.771 18.068 19.298 18.061 17.095 16.847 17.601 15.547 18.333 17.062 18.289 15.957 16.783 17.109 17.122 17.554 17.368 17.577 17.298 17.955 17.362 18.398 17.272 17.676 18.001 18.084 17.378 18.016 16.798 18.014 17.72 17.55 17.214 17.971 18.183 17.975 17.568 17.512 16.445 17.381 17.364 17.347 18.594 17.565 17.096 16.725 15.701 17.327 17.235 18.031 17.21 17.506 17.23 18.394 17.775 16.761 17.043 18.664 18.045 17.669 18.015 17.528 15.734 15.322 17.098 18.218 16.597 17.856 17.82 17.82 18.195 17.819 17.704 16.573 16.471 17.965 16.985 17.132 16.324 18.105 16.49 17.737 17.908 17.561 18.609 17.008 16.126 17.048 17.143 17.832 18.026 17.237 17.669 17.435 16.819 17.053 17.561 17.058 17.591 17.546 16.282 18.157 16.294 18.308 16.396 16.742 17.351 17.621 16.249 16.258 16.241 17.357 16.718 16.067 17.909 17.551 17.428 17.254 16.28 17.525 16.951 16.729 16.716 17.123 17.092 17.588 17.962 18.211 16.599 19.392 17.078 16.889 16.644 16.754 16.366 18.154 17.964 17.775 17.663 17.043 18.07 16.239 16.823 16.448 17.07 16.8 16.891 16.284 17.914 17.831 17.638 16.158 16.08 16.261 16.631 17.638 16.507 17.072 16.196 17.08 16.43 16.5 17.256 16.26 19.542 16.575 16.121 19.188 16.998 18.088 16.206 18.348 18.44 17.274 17.392 17.191 15.661 17.137 18.087 16.829 18.366 17.152 15.948 17.543 17.669 17.522 16.046 17.202 16.013 16.403 16.774 16.118 16.29 17.245 17.1 16.256 16.346 16.507 16.937 17.291 16.675 16.278 16.235 18.131 17.167 16.56 305.2479220_MZ 8,11,14-Eicosatrienoic acid Un 1.0 None None None None 8,11,14-Eicosatrienoic acid is a 20-carbon-chain omega-6 fatty acid, unsaturated at positions 8, 11, and 14. It differs from arachidonic acid (5,8,11,14-eicosatetraenoic acid) only at position 5. 8,11,14-Eicosatrienoic acid is also known as Dihomo-gamma-linolenic acid (DGLA). In physiological literature, it is given the name 20:3(n-6). DGLA is the elongation product of the 18 carbon gamma-linolenic acid (GLA). DGLA can be converted into prostaglandin E1 (PGE1). PGE1 inhibits platelet aggregation and also exerts a vasodilatory effect. DGLA competes with arachadonic acid for COX and lipoxygenase, inhibiting the production of arachadonic acid's eicosanoids. C20H34O2, 5,8,11-Eicosatrienoic acid None None None 14.985 15.815 14.913 14.26 15.135 15.607 16.114 18.05 15.236 14.463 14.765 15.554 14.318 15.171 14.579 15.005 14.253 15.241 15.118 14.431 14.945 15.111 15.89 13.305 15.14 13.777 14.687 14.768 14.305 14.316 14.125 14.038 14.405 14.649 14.517 16.876 15.668 13.574 14.745 15.266 15.657 17.191 14.688 14.732 13.59 14.704 16.166 13.92 13.396 14.643 14.485 14.457 15.876 13.135 15.192 16.236 15.711 15.815 15.04 15.197 15.818 15.176 14.238 15.279 15.161 14.565 14.751 14.852 14.608 15.564 16.631 14.89 14.314 15.817 14.526 15.621 15.855 15.0 16.413 14.291 15.03 13.669 13.704 14.223 16.554 15.562 14.214 15.454 15.827 15.725 13.137 13.916 14.543 14.532 15.522 14.197 15.296 14.996 15.252 15.788 14.892 14.542 15.32 15.894 14.623 16.168 14.98 15.506 16.321 14.63 13.883 14.129 14.593 15.029 14.344 15.309 14.567 16.176 15.293 15.313 15.084 14.624 15.505 14.256 15.138 16.651 17.006 16.638 14.248 13.883 14.443 13.807 14.284 14.953 15.326 15.378 16.715 17.451 16.805 15.821 14.876 15.922 14.602 14.236 14.926 15.136 14.769 13.433 14.747 14.881 15.208 15.252 15.93 15.115 15.544 15.733 15.769 15.912 15.406 14.81 15.446 14.6 15.317 15.743 14.651 14.105 13.464 15.286 15.879 15.851 14.945 14.842 14.581 16.749 14.034 15.25 14.583 14.116 15.329 15.293 14.139 14.46 14.795 15.178 14.107 16.831 14.504 14.572 14.734 14.306 15.051 15.132 13.679 15.366 14.836 14.155 13.961 14.344 15.861 15.431 14.077 15.707 15.946 14.111 14.423 15.234 14.285 14.431 14.311 15.281 14.49 14.56 16.018 14.303 15.088 14.721 14.127 13.999 14.958 15.689 16.849 16.859 14.299 14.862 15.887 14.116 16.814 17.158 14.19 15.426 15.738 15.728 14.431 15.845 15.033 17.677 15.001 14.649 15.066 14.782 15.6 15.692 15.119 14.773 15.777 15.473 15.842 16.343 16.151 15.868 15.277 15.087 14.326 14.599 15.538 13.451 15.319 15.195 15.333 15.34 13.744 15.459 15.985 15.564 15.799 15.645 14.584 14.703 14.893 13.365 14.056 14.773 16.303 14.618 15.13 16.146 15.545 15.593 14.699 14.373 14.44 15.546 14.537 14.81 14.285 14.475 15.206 14.075 14.873 15.195 14.829 14.453 15.588 15.092 14.761 14.992 14.738 13.743 14.691 14.371 14.0 15.202 14.888 15.001 14.025 14.578 14.299 14.179 13.91 14.521 14.612 15.274 14.77 14.63 15.228 15.215 15.149 14.822 15.633 15.895 16.837 15.585 15.468 14.616 14.558 15.332 14.627 14.699 15.245 14.385 14.318 14.262 14.544 14.879 14.632 15.101 15.397 14.453 15.754 14.214 15.066 15.139 15.715 14.689 13.563 15.253 14.86 14.025 14.061 15.572 14.901 15.365 15.915 14.863 15.043 15.586 14.535 15.519 14.846 14.565 14.289 14.863 15.134 14.077 13.449 15.851 14.45 14.701 14.541 15.782 14.638 15.642 14.884 14.543 14.673 15.213 15.064 13.756 14.049 13.176 15.317 14.688 15.445 14.186 15.691 15.3 14.285 14.792 15.314 15.494 15.292 16.287 14.364 15.777 16.157 15.767 13.443 15.843 14.706 14.495 15.663 15.523 16.891 15.43 16.689 15.215 14.405 14.514 15.066 13.284 15.335 14.994 16.1 13.668 14.393 14.854 14.699 15.194 15.371 15.151 15.164 15.108 15.166 15.776 15.103 15.81 15.175 15.321 14.873 15.89 14.868 15.69 15.14 15.266 14.932 16.066 15.633 15.008 15.528 15.044 14.002 14.575 15.116 15.079 15.57 15.547 14.798 14.189 13.674 14.783 14.661 15.522 15.117 14.758 14.258 15.243 14.711 14.376 14.566 16.329 15.158 14.905 15.803 14.642 13.368 13.162 14.504 14.871 14.45 15.153 15.405 15.633 16.035 15.557 15.054 13.921 14.197 15.173 14.219 14.447 13.968 15.509 14.253 15.758 15.346 15.172 15.637 14.627 14.453 15.005 15.02 15.322 16.01 15.022 15.609 14.661 14.365 14.578 15.616 14.805 15.668 15.061 14.212 15.719 13.693 16.218 14.3 14.771 15.283 15.819 14.103 13.94 13.963 15.187 14.596 13.845 15.483 15.52 15.707 15.3 14.274 15.022 14.951 14.645 14.318 15.163 14.913 15.828 15.986 15.87 14.419 16.478 14.991 14.664 14.701 14.248 13.747 15.985 15.731 15.589 15.581 15.557 16.304 13.707 14.479 13.802 14.72 14.514 14.752 14.119 15.237 15.558 15.457 13.835 13.805 13.894 14.337 15.282 13.847 14.418 13.952 14.515 14.136 14.202 14.689 13.807 17.911 14.741 14.607 17.106 14.291 16.103 14.304 16.728 17.563 14.942 14.837 15.282 14.013 15.157 15.652 14.966 16.642 14.866 13.933 15.005 15.43 15.852 13.955 15.192 13.826 14.172 14.589 13.826 14.102 15.065 15.338 14.201 14.6 14.374 14.764 15.096 14.56 13.41 13.384 15.208 14.586 14.297 306.0551000_MZ dCMP Un 1.0 None None None None C9H14N3O7P None None None 12.317 12.993 12.391 12.964 12.631 12.379 12.534 12.614 13.075 11.98 12.857 12.7 12.531 13.104 12.981 12.625 12.659 12.173 12.533 12.865 12.494 12.289 12.562 12.556 12.709 12.721 12.098 13.928 12.463 12.017 12.954 12.813 12.754 12.724 12.444 12.364 13.267 13.247 12.766 12.656 12.836 12.732 13.379 13.593 12.607 12.721 11.755 12.483 12.704 12.505 12.721 12.393 12.252 12.877 12.638 12.301 13.29 12.894 13.145 13.172 13.12 12.761 12.855 12.567 12.967 12.426 12.733 12.672 13.198 13.157 12.649 12.565 13.204 12.545 12.698 12.427 12.516 12.418 12.862 12.183 13.108 12.296 12.569 12.689 12.361 12.366 12.512 12.245 12.464 12.405 12.597 12.565 12.571 12.616 13.141 12.185 12.902 13.074 12.415 12.733 13.054 13.132 12.971 12.314 12.788 13.523 13.711 12.59 12.631 12.817 12.928 12.995 12.289 12.428 13.397 12.407 12.299 12.153 12.305 13.031 12.075 12.418 12.882 12.382 12.647 11.881 11.845 12.124 12.162 12.099 12.277 12.299 12.388 12.708 12.458 12.38 13.005 11.525 11.764 13.107 12.512 13.155 12.346 13.351 12.266 12.449 13.001 12.418 12.724 12.554 12.845 12.045 13.535 13.814 12.54 12.443 12.871 12.673 12.867 12.469 12.655 12.428 13.041 12.884 12.145 12.449 12.227 12.477 12.578 12.497 12.506 12.77 12.664 13.269 12.8 12.901 12.371 12.239 12.393 12.932 12.445 12.527 12.736 12.618 12.752 12.193 12.879 12.653 12.257 13.138 12.522 12.642 12.622 13.116 12.371 12.163 12.385 12.636 12.418 12.47 12.816 12.7 12.344 12.689 12.544 12.278 13.181 12.604 12.632 12.403 12.793 12.83 12.34 12.392 12.799 12.663 12.418 12.628 12.942 13.189 11.955 12.027 12.96 12.643 12.837 13.116 12.021 11.98 12.137 12.274 12.088 12.287 12.766 12.323 12.787 12.436 12.218 12.695 12.438 12.829 12.341 12.793 12.239 12.374 12.832 13.54 12.624 12.277 12.594 12.702 12.583 12.503 12.544 13.225 13.672 12.342 12.526 12.321 12.029 12.49 12.57 12.362 13.36 12.383 12.339 12.529 12.821 12.804 13.484 12.83 12.012 13.486 13.346 12.714 12.794 12.223 13.633 12.986 12.834 12.494 12.541 12.451 12.5 12.509 12.539 12.891 12.889 12.845 12.732 12.74 13.009 13.118 12.701 13.253 12.499 13.373 12.333 12.98 12.984 12.658 12.568 12.633 12.622 13.006 13.366 12.583 12.974 13.049 13.107 12.464 13.195 12.859 12.44 12.663 12.671 13.045 12.935 12.542 12.514 12.825 12.245 13.032 12.656 12.964 12.614 12.609 12.536 13.666 13.318 12.059 12.744 13.256 12.877 13.233 12.54 12.882 12.874 12.569 12.613 12.519 12.644 12.261 12.401 13.03 12.507 12.587 12.574 12.423 12.864 12.749 12.271 12.428 12.393 12.841 12.358 12.624 13.06 12.608 12.006 12.436 12.644 12.506 12.806 13.073 12.557 12.724 12.584 12.753 12.653 12.626 12.562 12.909 12.517 12.856 13.685 12.672 12.929 12.413 13.073 12.725 12.429 12.553 13.168 12.603 12.419 13.332 12.319 12.495 13.017 12.503 12.506 12.308 12.768 12.222 12.473 12.567 12.716 12.496 12.925 12.672 12.529 13.422 12.156 12.538 12.399 12.723 12.411 12.624 12.406 13.028 12.774 12.801 12.205 12.814 12.684 13.094 12.795 12.648 12.297 13.341 13.256 12.566 12.578 12.177 12.676 12.593 12.27 12.225 12.654 12.692 13.151 12.498 12.65 12.565 12.792 12.557 12.464 12.435 12.823 12.647 12.567 12.339 13.037 12.769 12.524 12.751 12.756 12.15 12.342 12.274 12.5 12.27 12.503 12.394 12.468 12.254 13.077 12.597 12.357 12.475 12.663 12.337 12.292 12.521 12.854 13.245 12.967 12.258 12.632 12.521 12.068 12.55 12.58 13.009 12.481 12.869 12.799 12.714 12.242 12.401 12.467 13.333 12.722 13.416 12.733 12.589 12.427 12.351 12.651 12.684 13.03 12.669 12.925 12.74 12.053 12.378 12.47 12.421 12.286 12.913 12.415 12.54 12.386 12.142 12.59 13.014 12.969 13.085 13.078 13.246 12.842 12.784 12.781 12.475 13.075 13.271 12.511 12.786 12.889 13.068 12.819 12.659 12.558 12.782 12.935 12.979 12.791 13.438 12.761 12.52 12.825 12.119 13.119 12.778 13.176 12.509 12.512 12.938 13.021 12.881 13.283 13.302 12.735 12.959 12.859 12.796 12.249 12.472 12.702 13.066 12.743 12.45 12.712 12.863 12.419 13.365 12.745 12.88 12.752 12.499 12.564 13.169 12.529 12.528 12.52 12.594 13.002 12.446 12.554 13.252 12.91 12.567 13.099 13.19 13.33 12.343 12.804 12.612 12.613 12.66 13.066 14.138 13.757 12.452 12.216 13.618 13.984 12.797 12.988 12.605 12.6 12.945 13.157 13.003 12.672 12.95 13.41 12.664 13.424 13.552 13.18 12.752 13.1 12.481 12.433 12.033 12.691 13.026 306.0767338_MZ Glutathione Un 1.0 None None None None Glutathione is a compound synthesized from cysteine, perhaps the most important member of the body's toxic waste disposal team. Like cysteine, glutathione contains the crucial thiol (-SH) group that makes it an effective antioxidant. There are virtually no living organisms on this planet-animal or plant whose cells don't contain some glutathione. Scientists have speculated that glutathione was essential to the very development of life on earth. glutathione has many roles; in none does it act alone. It is a coenzyme in various enzymatic reactions. The most important of these are redox reactions, in which the thiol grouping on the cysteine portion of cell membranes protects against peroxidation; and conjugation reactions, in which glutathione (especially in the liver) binds with toxic chemicals in order to detoxify them. glutathione is also important in red and white blood cell formation and throughout the immune system. glutathione's clinical uses include the prevention of oxygen toxicity in hyperbaric oxygen therapy, treatment of lead and other heavy metal poisoning, lowering of the toxicity of chemotherapy and radiation in cancer treatments, and reversal of cataracts. (http://www.dcnutrition.com/AminoAcids/) glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. GSH is known as a substrate in both conjugation reactions and reduction reactions, catalyzed by glutathione S-transferase enzymes in cytosol, microsomes, and mitochondria. However, it is also capable of participating in non-enzymatic conjugation with some chemicals, as in the case of n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450-reactive metabolite formed by acetaminophen, that becomes toxic when GSH is depleted by an overdose (of acetaminophen). glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein thiol groups which would otherwise be covalently modified; when all GSH has been spent, NAPQI begins to react with the cellular proteins, killing the cells in the process. The preferred treatment for an overdose of this painkiller is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and renew the usable GSH pool. (http://en.wikipedia.org/wiki/glutathione). C10H17N3O6S None None None 15.552 18.387 16.31 17.316 16.287 15.228 15.723 15.989 18.089 15.416 16.73 16.279 15.929 16.988 17.798 16.043 15.927 15.857 15.898 16.492 15.362 14.753 14.949 16.174 16.177 16.66 15.32 19.022 16.24 16.128 17.542 17.603 16.516 17.208 16.404 15.651 17.946 17.42 16.067 15.756 16.189 16.541 18.608 18.73 16.905 16.259 14.836 16.542 16.349 16.35 16.468 16.357 16.33 17.7 16.183 14.748 18.593 15.996 17.257 18.523 17.773 17.086 16.127 16.368 17.269 15.572 16.173 15.984 17.96 17.768 15.657 16.797 18.6 16.076 15.594 16.459 15.997 15.795 17.501 15.411 16.786 15.54 16.094 16.148 15.682 15.851 15.826 15.436 15.555 15.608 16.721 16.235 16.254 17.543 18.464 15.584 16.153 17.828 16.081 15.8 18.002 18.218 16.271 15.288 16.05 19.131 19.388 15.296 16.014 16.427 17.628 18.203 15.383 15.888 18.256 16.133 15.891 14.617 14.872 16.124 15.323 15.582 16.563 15.791 15.875 14.649 14.342 15.366 15.48 15.097 15.463 16.202 15.454 15.794 15.616 15.529 17.246 13.764 14.267 18.021 16.583 18.425 15.501 18.596 15.518 16.372 17.335 16.332 16.115 16.793 17.302 15.73 18.494 19.018 16.952 15.638 17.158 15.801 17.142 15.907 16.095 16.078 17.567 17.542 15.539 15.876 15.318 15.828 16.169 16.389 16.137 15.883 16.038 17.461 16.732 16.995 16.239 15.563 15.806 16.416 15.745 15.606 16.317 16.139 16.162 15.567 17.506 16.912 15.768 17.599 15.994 16.225 16.399 17.711 16.215 15.816 15.631 16.365 15.367 15.835 16.481 16.294 15.581 15.848 15.97 15.862 17.929 16.442 15.799 16.193 16.289 16.154 15.49 15.652 17.141 15.846 15.689 15.894 17.14 17.741 14.021 14.481 16.676 17.264 16.705 17.749 14.671 14.589 15.562 15.481 15.149 16.358 16.017 15.835 17.474 16.381 15.793 16.906 15.804 17.32 16.354 15.972 15.432 15.394 17.468 18.722 15.399 15.717 16.216 16.024 16.34 15.806 15.782 17.799 18.785 15.541 16.171 15.313 15.376 15.991 16.144 15.755 18.608 15.664 15.717 17.16 16.441 16.496 18.865 16.579 15.623 18.434 18.276 16.262 16.153 15.199 18.56 17.433 17.995 16.226 15.845 16.453 16.064 15.578 15.871 16.526 16.553 16.202 16.247 16.291 18.026 17.46 16.931 18.452 16.308 17.821 15.857 17.679 17.729 16.233 15.434 16.641 16.168 17.112 18.222 16.589 17.566 17.623 18.137 16.54 18.61 17.201 15.575 15.827 15.887 16.855 16.743 15.63 16.097 16.688 15.666 16.39 15.682 17.379 17.22 16.835 16.792 18.704 18.282 14.789 16.642 17.997 18.397 18.298 16.45 17.733 15.713 16.089 15.968 16.169 15.836 15.659 16.804 17.839 16.514 15.898 15.828 15.749 15.951 17.843 15.648 15.815 15.939 15.822 15.657 16.625 16.611 15.667 15.176 15.404 16.278 17.082 17.806 18.049 17.012 15.931 16.025 16.707 16.331 15.717 16.232 17.931 16.408 16.53 18.61 16.81 17.584 15.976 17.743 16.801 16.908 15.806 17.851 15.891 15.478 18.694 16.139 16.341 18.118 16.48 15.685 15.014 15.936 15.567 16.885 15.929 16.008 15.257 16.046 15.851 15.578 18.657 16.151 15.105 15.316 16.627 15.322 15.912 15.911 17.43 16.378 16.828 16.5 16.841 16.194 17.539 16.068 15.8 16.205 18.331 17.955 16.38 15.984 15.312 15.952 15.762 15.303 15.766 16.308 16.161 17.804 16.152 15.62 15.585 15.824 16.094 16.042 16.769 16.425 16.414 17.414 15.849 18.123 17.378 15.887 16.532 16.646 15.759 15.818 16.049 16.304 15.95 15.368 16.185 15.411 15.898 17.569 15.925 15.819 15.526 15.301 15.406 15.528 15.87 17.154 18.229 16.489 15.283 16.881 16.651 15.297 16.008 15.44 16.301 15.981 16.287 17.096 16.685 15.605 15.917 16.04 17.95 16.25 19.172 16.571 15.625 15.909 16.096 16.476 16.208 18.581 17.262 18.095 16.304 16.021 15.806 16.581 15.548 15.685 15.922 16.106 15.934 16.109 14.449 16.353 17.554 17.356 18.315 17.509 17.917 17.829 16.642 15.731 16.04 16.988 17.213 15.971 16.969 16.707 17.723 16.242 15.858 17.05 16.415 16.713 17.447 16.354 17.991 16.208 16.132 16.544 14.457 18.123 15.932 17.983 16.039 15.95 18.057 17.628 17.165 18.209 18.867 16.18 16.504 16.407 16.207 16.515 16.366 16.816 17.576 16.842 15.734 16.467 17.947 15.822 18.381 16.445 16.986 16.021 16.149 16.067 17.562 16.573 15.773 15.204 16.065 15.13 15.824 16.463 18.155 18.372 16.41 17.956 18.661 18.109 16.316 16.818 16.722 16.2 16.913 18.273 19.524 19.208 16.045 15.607 18.587 18.906 17.021 17.688 16.509 16.684 16.591 17.618 17.051 16.458 17.77 17.985 16.882 17.998 18.63 18.045 16.65 17.358 15.958 16.069 15.746 16.112 16.322 307.0008112_MZ (S)-5-Diphosphomevalonic acid Un 1.0 None None None None 5-pyrophosphomevalonate is a metabolic intermediate in the mevalonate pathway, catalyzed by the enzyme phosphomevalonate kinase from 5-phosphomevalonate. (wikipedia). C6H14O10P2, (R)-Mevalonic acid-5-pyrophosphate None None None 11.018 11.243 11.912 11.333 11.265 10.835 11.259 11.248 11.369 10.73 11.323 10.976 11.407 11.353 12.376 11.286 10.946 10.832 10.817 11.109 11.209 10.864 11.089 11.019 11.013 11.292 10.481 11.688 11.061 10.968 11.121 11.183 11.212 11.112 11.308 10.787 11.183 11.508 11.112 11.289 10.98 11.215 11.507 11.505 10.687 11.018 10.516 11.297 11.117 10.979 11.096 10.938 10.861 11.224 11.155 11.211 11.27 11.369 11.35 11.357 11.483 12.08 11.362 11.054 11.277 10.947 10.998 11.526 11.473 11.135 11.124 11.056 11.184 10.781 10.972 11.144 10.781 10.841 11.145 10.887 11.615 11.232 11.195 10.978 10.75 10.886 11.171 11.104 10.957 10.965 11.021 10.927 10.957 11.152 11.026 10.907 11.284 10.921 11.415 11.231 11.482 11.606 11.365 11.175 11.286 11.129 11.163 11.248 11.154 11.092 11.388 11.141 11.259 10.998 11.551 11.064 10.767 10.923 10.963 11.354 11.104 11.196 11.092 11.036 11.183 11.046 11.002 11.078 11.245 10.793 11.244 11.339 11.244 11.691 11.388 11.091 11.471 10.723 10.879 11.151 11.051 11.288 10.72 11.102 10.905 10.901 11.167 11.063 11.111 11.027 11.09 10.927 11.34 11.343 10.952 10.98 11.373 11.123 11.157 11.233 11.187 11.053 11.171 11.213 11.273 11.313 11.017 11.098 10.921 11.179 11.154 11.431 11.266 11.42 11.174 10.995 10.778 11.225 11.179 11.231 11.008 10.875 11.188 10.652 10.995 10.873 11.168 11.129 10.968 11.701 11.199 10.912 11.258 11.308 10.625 10.991 10.923 11.288 11.047 10.939 11.313 11.144 11.148 11.299 11.082 11.041 11.362 11.123 11.289 10.842 11.234 11.281 11.247 11.283 10.942 11.091 10.883 11.362 11.238 11.133 11.136 11.14 11.075 11.305 11.245 11.541 11.118 11.081 10.85 10.948 10.819 10.782 11.247 10.975 10.948 11.235 11.227 11.042 11.407 11.434 11.056 11.118 11.206 10.796 11.112 11.261 11.288 11.256 11.188 10.945 11.1 11.345 11.483 11.443 11.588 11.075 11.075 11.137 11.161 11.248 11.326 10.752 11.262 10.866 11.026 11.177 11.207 11.155 11.568 11.35 11.112 11.489 11.109 11.102 10.971 11.204 11.421 11.503 11.029 11.432 11.247 11.127 11.286 11.33 11.429 11.545 11.077 11.111 11.118 11.181 11.362 11.364 11.157 11.051 11.18 11.248 11.333 11.609 11.457 11.203 10.76 11.084 11.132 11.13 11.295 11.235 11.197 11.169 11.337 11.011 11.345 11.508 10.756 11.152 11.135 11.073 11.263 11.265 11.268 11.003 11.029 11.127 10.993 10.967 10.869 11.149 11.424 11.578 11.35 10.643 11.524 11.255 11.42 11.472 11.405 11.106 11.101 10.912 11.181 11.313 11.265 11.011 11.071 11.308 11.392 11.217 11.426 11.664 12.157 11.246 10.838 10.962 10.737 11.121 11.289 11.037 11.496 11.087 10.822 11.215 10.949 11.041 10.903 11.29 11.077 11.192 11.023 11.044 11.434 11.162 10.716 11.301 12.142 11.384 11.699 11.205 10.975 11.027 11.177 11.148 11.061 11.199 11.208 11.252 11.365 11.257 11.102 11.238 11.3 11.102 10.899 10.74 11.376 10.942 11.007 10.925 11.449 11.041 11.378 11.579 11.003 11.294 11.003 11.157 11.211 11.13 11.376 11.25 11.078 11.291 10.67 11.101 10.832 11.281 10.75 11.22 11.094 11.442 11.179 11.467 11.222 11.447 11.15 11.029 10.941 11.02 10.941 11.056 10.894 11.062 11.348 11.181 11.242 11.208 10.946 11.135 11.335 10.807 11.274 11.229 10.866 10.864 10.933 11.171 10.99 11.014 11.057 10.942 10.985 11.036 11.048 10.875 11.097 11.184 10.923 11.087 11.365 11.11 11.125 11.143 11.334 10.96 10.793 11.08 11.349 11.286 11.043 10.868 11.076 10.783 11.105 11.003 11.351 11.155 11.223 11.367 11.314 10.969 10.791 11.026 11.17 11.375 11.381 11.207 11.178 11.469 11.092 11.047 11.187 11.457 11.2 11.169 11.073 11.025 10.708 11.193 11.339 11.101 11.196 11.107 10.941 10.892 10.858 10.97 11.211 11.267 11.34 11.288 11.046 11.37 11.411 11.244 11.183 11.161 11.341 11.399 11.161 11.248 12.983 11.475 11.411 11.089 11.358 11.225 11.656 11.56 11.34 11.34 10.861 11.464 11.331 10.932 10.979 11.376 11.475 11.191 11.213 11.134 11.128 11.209 11.434 11.504 11.083 11.527 11.376 11.049 10.914 11.056 11.25 11.351 10.875 10.959 11.054 11.465 11.063 11.105 11.075 11.063 11.251 11.019 11.22 11.488 11.292 11.186 11.094 11.302 10.704 11.168 11.106 11.517 11.429 11.011 11.432 11.417 11.219 11.29 11.419 11.338 10.908 10.916 11.014 11.763 11.411 11.237 11.089 11.745 11.638 11.062 11.319 11.16 11.25 11.099 11.057 11.194 10.961 11.311 12.159 11.344 11.567 11.554 11.068 10.921 11.34 10.931 11.298 10.808 11.245 11.211 307.0337000_MZ dUMP Un 1.0 None None None None C9H13N2O8P None None None 12.172 12.198 12.146 12.508 12.225 12.185 12.247 12.433 12.294 12.105 12.387 12.337 12.357 12.546 12.591 12.323 12.183 12.191 12.09 12.307 12.368 12.207 12.248 12.497 12.328 12.374 12.037 12.779 12.337 11.989 12.318 12.295 12.167 12.093 12.143 12.154 12.306 12.591 12.302 12.415 11.98 12.286 12.292 12.596 12.0 12.161 11.986 12.287 12.425 12.323 12.251 12.338 12.19 12.346 12.044 12.397 12.306 12.447 12.477 12.453 12.507 12.313 12.4 12.305 12.369 12.108 12.263 12.437 12.417 12.541 12.451 12.231 12.072 11.991 12.301 12.129 11.969 12.062 12.177 12.083 12.642 12.447 12.133 12.023 11.973 12.143 12.301 12.269 12.126 12.197 12.278 12.103 12.281 12.244 12.102 12.142 12.129 11.946 12.022 12.241 12.515 12.203 12.447 12.404 12.132 12.337 12.32 12.339 12.446 12.304 12.381 12.302 12.167 12.184 12.531 12.171 12.07 12.278 12.25 12.573 12.141 12.164 12.438 12.493 12.363 12.284 12.214 12.164 12.175 11.955 12.089 12.177 12.177 12.47 12.311 12.227 12.246 12.162 12.27 12.203 12.196 12.484 12.31 12.486 12.244 12.295 12.296 12.196 12.289 12.122 12.244 12.35 12.421 12.541 12.209 12.224 12.374 12.229 12.228 12.21 12.385 12.525 12.357 12.386 12.436 12.128 12.179 12.078 11.997 12.198 12.267 12.637 12.481 12.489 12.367 12.274 12.061 12.418 12.358 12.575 12.237 12.119 12.25 12.048 12.392 12.217 12.146 12.285 12.193 12.366 12.264 12.263 12.218 12.47 12.235 12.096 12.19 12.427 12.161 12.098 12.216 12.263 12.195 12.251 12.355 12.243 12.257 12.241 12.147 12.01 12.269 12.357 12.2 12.109 12.291 12.121 11.952 12.568 12.228 12.33 12.255 12.322 12.317 12.242 12.368 12.417 12.211 12.215 12.231 12.034 12.343 12.138 12.2 12.08 12.012 12.373 12.258 12.194 12.355 12.486 12.203 12.28 12.197 12.077 12.205 12.496 12.364 12.348 12.23 12.48 12.404 12.304 12.327 12.665 12.539 12.016 12.095 12.251 12.133 12.272 12.238 11.966 12.37 12.182 12.129 12.126 12.248 12.301 12.689 12.316 12.169 12.41 12.323 12.303 12.418 12.222 12.666 12.577 12.302 12.224 12.326 12.562 12.182 12.443 12.419 12.667 12.539 12.423 12.099 12.327 12.358 12.418 12.176 12.298 12.196 12.25 12.155 12.444 12.403 12.289 12.436 12.179 12.185 12.147 12.325 12.206 12.194 12.258 12.235 12.221 12.482 12.382 12.181 12.406 12.226 12.368 12.39 12.316 12.353 12.395 12.073 12.22 12.015 12.29 12.18 12.136 12.135 12.444 12.243 11.958 12.5 12.444 12.161 12.356 12.243 12.031 12.548 12.568 12.065 12.444 12.354 12.094 12.139 12.292 12.374 12.161 12.37 12.411 12.499 12.374 12.232 12.257 12.05 12.218 12.16 12.207 12.294 12.149 12.387 12.326 12.235 12.145 12.235 12.354 12.064 12.432 12.219 12.179 12.159 12.167 12.227 12.273 12.241 12.376 12.488 12.142 12.231 12.06 12.271 12.357 12.224 12.17 12.365 12.469 12.423 12.452 12.166 12.202 12.328 11.999 12.068 12.094 12.417 12.119 12.057 12.035 12.438 12.254 12.44 12.366 12.347 12.321 12.149 12.245 12.188 12.262 12.285 12.26 12.131 12.461 12.195 12.334 12.223 12.292 12.252 12.353 12.424 12.373 12.289 12.637 12.445 12.237 12.047 12.021 12.082 12.084 12.128 12.064 12.128 12.11 12.468 12.697 12.064 12.284 12.151 12.445 12.15 12.12 12.282 12.322 12.314 12.183 12.396 12.073 12.258 12.33 12.318 12.34 11.927 12.195 12.211 12.325 12.374 12.4 12.324 12.599 12.402 12.278 12.327 12.364 12.493 12.259 12.26 12.211 12.299 12.456 12.502 12.035 12.22 12.227 12.27 12.32 12.349 12.556 12.16 12.462 12.269 12.215 12.217 12.298 12.315 12.406 12.466 12.289 12.346 12.232 12.234 12.112 12.247 12.448 12.202 12.194 12.166 12.135 12.078 12.445 12.146 12.376 12.348 12.284 12.133 12.055 12.213 12.243 12.16 12.195 12.157 12.129 12.335 12.296 12.434 12.415 12.28 12.26 12.173 12.607 12.081 12.271 12.201 12.314 12.278 12.207 12.227 12.301 12.477 12.375 12.42 12.393 12.322 12.381 12.326 12.205 12.304 12.366 12.362 12.409 12.478 12.281 12.294 12.187 12.614 12.275 12.242 12.47 12.325 12.518 12.185 12.245 12.161 12.461 12.189 12.041 12.194 12.351 12.104 12.49 12.515 12.239 12.277 12.331 12.205 12.411 12.349 12.238 12.292 12.344 12.728 12.142 12.015 12.44 12.654 12.22 12.531 12.274 12.177 12.266 12.576 12.358 12.132 11.904 12.098 12.594 12.49 12.338 12.005 12.445 12.579 12.144 12.54 12.254 12.313 12.572 12.469 12.447 12.365 12.417 12.459 12.23 12.45 12.54 12.44 12.107 12.23 12.076 12.166 12.033 12.497 12.284 311.0120824_MZ Gamma-Glutamyl-Se-methylselenocysteine Un 1.0 None None None None gamma-Glutamyl-Se-methylselenocysteine is an intermediate in selenoamino acid metabolism(KEGG ID C05695). It is generated from Se-methyl-selenocysteine via the enzyme gamma-glutamyltranspeptidase [EC:2.3.2.2]. C9H16N2O5Se None None None 11.701 11.412 11.227 12.238 11.781 11.653 12.023 11.652 12.046 11.406 12.091 11.774 12.179 11.958 11.967 11.974 11.739 11.285 11.493 11.805 11.818 11.797 11.98 11.783 11.785 11.946 11.471 12.514 11.522 11.025 11.908 11.78 12.052 11.57 11.922 11.445 11.953 12.977 11.473 12.161 11.4 11.454 11.919 11.96 11.733 11.861 11.348 11.677 11.759 11.752 11.951 11.574 11.492 11.847 11.749 11.571 11.636 12.043 11.995 11.843 12.41 11.881 12.729 11.658 11.9 11.667 11.442 12.264 11.838 11.717 11.512 11.554 11.656 11.248 12.072 11.337 11.187 11.427 11.717 11.356 12.404 11.866 11.592 11.565 11.392 11.3 11.816 11.642 11.473 11.603 11.799 11.52 11.347 11.825 11.602 11.494 11.609 11.407 11.709 11.888 11.957 12.231 11.694 11.676 11.951 11.322 11.493 11.819 11.667 11.635 12.116 12.592 11.688 11.638 12.232 11.362 11.517 11.977 11.791 11.917 11.468 11.79 11.368 12.098 12.2 12.272 12.531 11.523 11.914 11.52 11.607 11.716 11.451 12.284 12.067 11.642 12.109 12.169 12.434 11.684 11.877 11.996 11.315 12.13 11.514 11.4 11.367 11.563 11.509 11.491 11.187 11.223 11.887 11.931 11.318 11.399 11.937 11.701 11.659 11.837 11.712 12.033 11.977 11.318 11.925 12.018 11.539 11.415 11.206 11.49 11.758 12.126 11.891 11.755 11.894 11.676 11.562 11.52 11.231 11.762 11.78 11.814 11.638 11.599 11.602 12.072 11.782 11.88 11.316 11.914 12.015 11.67 11.651 11.789 11.257 11.465 11.398 11.828 11.993 11.514 12.285 11.674 11.92 12.027 11.6 11.384 12.161 11.841 11.982 11.553 11.92 12.136 11.517 11.897 11.756 11.641 11.572 12.403 11.78 11.753 12.427 12.6 11.802 11.86 11.955 11.824 12.475 12.42 11.618 11.438 11.593 11.371 12.142 11.513 11.377 11.623 11.695 11.771 12.198 12.069 11.504 11.751 11.659 11.404 11.602 11.659 11.869 11.36 11.187 11.644 11.567 12.099 12.246 12.013 12.161 12.318 11.603 11.303 11.503 11.474 11.791 11.42 12.163 11.504 11.538 12.038 11.856 11.894 12.307 12.024 11.74 11.782 11.681 11.685 11.679 11.369 11.844 12.147 11.707 11.86 12.003 11.255 11.369 11.779 12.056 12.111 11.79 12.039 11.704 11.551 11.931 12.079 11.315 11.594 11.612 12.036 12.081 12.259 12.017 12.039 11.589 11.052 11.096 11.583 12.058 11.342 11.886 11.756 11.608 11.644 11.758 12.074 11.38 12.0 11.463 11.725 11.715 11.768 11.636 11.645 11.079 11.586 11.729 11.729 11.526 11.703 11.71 12.169 11.916 11.106 12.186 12.027 11.585 11.96 11.958 11.244 12.018 11.717 11.805 11.961 11.515 11.731 11.625 11.956 12.34 11.968 12.153 11.973 12.225 11.861 11.87 11.355 11.3 12.222 11.521 11.486 12.134 11.516 11.327 11.649 11.814 11.397 11.968 11.844 11.598 11.808 11.717 12.006 11.973 11.841 11.77 11.746 12.169 12.21 12.09 11.438 11.491 11.81 12.036 11.867 11.525 11.751 11.769 11.843 11.529 11.51 11.801 11.518 11.852 11.327 11.552 11.007 12.128 11.462 11.7 11.644 12.164 11.561 12.217 12.007 11.539 11.876 11.067 11.59 11.27 11.775 11.938 11.92 11.533 12.132 11.101 11.786 11.116 11.807 11.664 12.022 11.825 11.994 11.464 11.984 11.65 11.779 11.591 11.515 11.437 11.361 11.476 11.483 11.355 11.435 11.888 11.633 11.946 11.812 11.832 11.788 11.714 11.299 11.983 12.047 11.399 11.05 11.461 11.516 11.761 11.567 11.759 11.806 11.586 11.672 11.839 11.521 11.793 11.948 11.798 11.559 11.941 11.605 11.829 11.46 12.203 11.641 11.496 11.45 11.935 11.816 11.96 11.967 11.976 11.852 11.639 11.754 11.895 11.859 11.844 12.125 12.034 11.544 11.267 11.701 12.056 11.849 11.901 11.885 11.766 12.013 12.209 11.743 11.834 12.169 11.434 11.69 11.298 11.629 11.371 11.701 11.903 12.032 11.957 11.915 11.106 11.273 11.505 11.517 12.279 11.633 12.015 11.481 11.871 11.683 12.062 12.203 12.522 11.604 12.008 11.98 11.409 11.603 11.966 12.013 12.082 11.512 11.927 12.167 11.991 11.738 11.79 12.027 11.581 11.653 12.092 11.875 11.372 12.09 11.926 11.806 11.941 11.647 11.819 11.536 11.923 11.819 11.459 12.15 11.749 12.154 11.697 11.726 11.815 11.761 11.478 11.249 11.748 11.719 11.978 11.76 11.704 11.334 11.479 11.546 11.738 11.917 11.696 11.996 11.674 12.168 11.144 11.929 11.073 11.652 11.758 11.372 11.613 11.623 11.867 11.62 12.399 12.078 11.91 11.589 11.936 12.359 11.778 11.574 11.333 11.941 11.983 11.151 12.151 11.609 11.718 11.997 11.922 12.044 11.801 11.62 12.179 11.756 12.461 12.34 12.012 11.614 11.993 11.531 11.83 11.141 12.275 12.201 311.2221503_MZ 13-L-Hydroperoxylinoleic acid Un 1.0 None None None None 13-L-Hydroperoxylinoleic acid (13(S)-HPODE) is one of the primary products of the major polyunsaturated fatty acids (linoleic acid and arachidonic acid) from the 15-1ipoxygenase pathway (EC: 1.13.11.31). 13(S)-HPODE is a rather unstable metabolite and is rapidly metabolized to more stable secondary products such as diverse forms of hydroxy fatty acids (via reduction of the hydroperoxy group), alkoxy radicals (via homolytic cleavage of the peroxy group), forms of dihydro(pero)xy fatty acids (via lipoxygenase-catalysed double and triple oxygenation), or epoxy leukotrienes (via a hydrogen abstraction from a doubly allylic methylene group and a homolytic cleavage of the hydroperoxy group). (PMID 9082450). C18H32O4, 8(R)-Hydroperoxylinoleic acid, 9(S)-HPODE, 12,13-DiHODE, 15,16-DiHODE, 9,10-DiHODE None None None 14.115 14.214 15.169 13.653 13.727 14.182 13.964 13.592 13.235 14.096 13.916 13.884 13.361 13.052 14.09 13.512 14.781 14.694 14.344 14.6 14.167 16.3 13.833 14.237 14.404 14.042 15.563 13.193 14.185 14.786 14.492 14.54 13.809 14.527 14.93 13.605 13.372 13.377 13.284 13.374 14.219 14.478 13.421 13.652 13.484 14.598 15.281 15.531 15.113 15.141 14.828 14.507 15.112 14.486 13.629 14.617 13.991 13.552 13.93 13.335 13.514 14.533 13.514 14.41 13.909 14.114 14.831 13.641 13.927 13.632 14.676 14.833 14.386 14.161 14.654 14.527 15.501 15.133 13.779 14.722 12.955 14.66 16.005 14.557 15.01 14.978 14.65 15.861 14.851 15.83 15.766 14.436 14.384 14.259 14.999 14.681 13.744 14.698 14.312 14.056 13.613 14.022 14.547 13.975 13.069 13.76 14.193 13.595 13.823 13.551 13.595 14.242 14.722 15.754 13.796 15.573 15.537 13.789 13.499 14.352 14.728 14.047 13.798 13.745 13.502 15.815 15.531 15.862 14.532 15.247 14.481 14.149 15.979 13.657 13.908 14.995 13.035 16.697 14.7 14.383 14.095 13.602 15.203 13.743 14.979 14.516 14.871 15.351 14.304 14.91 14.094 14.271 13.397 13.094 14.525 15.456 14.16 13.854 14.569 14.479 14.208 14.87 13.672 14.91 14.612 14.875 14.934 14.822 14.662 15.548 14.113 13.558 14.119 13.583 14.335 13.714 15.898 15.16 13.864 13.307 14.682 14.35 14.539 15.055 14.189 14.873 14.007 13.468 13.837 13.463 13.603 13.082 13.809 13.855 14.37 14.218 14.101 14.218 15.917 14.859 13.093 14.142 13.327 14.171 13.686 13.465 13.229 13.709 13.449 14.03 13.57 13.73 13.831 13.798 13.791 14.422 14.78 14.118 13.354 13.764 16.801 15.7 15.705 14.189 13.821 14.477 14.667 14.846 13.917 14.611 14.577 14.434 14.594 15.412 14.539 15.045 14.496 14.079 13.797 13.429 15.615 14.652 14.972 15.784 14.642 14.504 14.005 14.475 14.367 14.065 13.915 14.333 13.598 13.268 13.455 14.791 15.771 15.044 15.327 14.06 14.43 14.732 14.224 13.971 13.606 13.725 13.862 14.856 13.038 14.065 14.277 15.47 13.192 13.45 15.021 15.368 13.136 12.77 14.094 13.821 13.758 14.337 14.5 15.658 14.851 13.035 13.322 14.61 14.766 14.626 14.495 14.107 14.916 13.924 14.077 14.139 14.069 13.231 13.246 13.505 16.007 14.596 14.594 14.089 13.391 14.246 14.09 14.275 13.862 14.335 14.207 14.293 14.009 13.453 13.353 13.225 13.006 14.313 13.989 13.832 13.387 13.248 13.391 14.309 14.386 13.826 13.784 12.907 13.015 15.741 13.429 13.203 14.003 14.298 13.975 15.271 13.5 14.611 14.932 13.86 14.012 14.127 14.543 13.889 14.314 14.245 13.422 14.728 13.825 15.486 13.785 14.001 13.985 13.151 13.877 13.518 13.888 13.783 13.969 13.798 14.423 14.071 14.607 14.003 14.326 13.19 14.416 13.898 13.546 13.973 15.483 13.419 14.16 13.627 14.51 14.797 15.122 14.502 13.643 14.366 14.214 14.478 13.418 14.653 13.912 14.519 14.45 13.824 13.882 14.127 15.129 15.203 15.352 13.881 14.576 14.21 13.83 14.362 13.416 13.026 13.703 13.553 14.77 13.973 14.204 13.604 14.785 13.117 13.517 14.54 14.548 15.708 15.182 14.788 14.715 13.291 13.944 13.872 14.044 13.089 12.892 13.807 14.418 15.227 14.888 14.465 14.021 14.386 14.879 14.819 12.873 13.704 13.281 14.059 13.301 13.523 15.262 15.736 13.87 14.131 14.002 14.681 14.316 13.869 14.851 13.359 13.211 14.575 16.422 14.137 13.677 15.176 14.15 13.269 14.555 15.292 13.94 15.644 13.887 14.011 13.585 14.276 16.388 14.981 13.739 14.762 13.659 15.18 12.983 14.078 13.991 14.207 15.053 14.031 14.282 13.56 13.773 14.87 16.492 14.604 13.17 12.993 14.104 13.923 13.343 13.589 13.781 14.717 14.591 13.181 14.299 15.213 15.01 15.027 15.333 13.676 14.033 13.614 14.168 13.766 14.905 15.127 14.539 14.382 13.75 13.844 13.873 14.957 13.622 14.608 15.116 14.251 13.432 14.336 13.943 14.222 15.522 14.885 15.449 15.518 14.595 16.095 14.832 13.421 14.742 14.735 14.237 13.55 15.619 13.447 13.719 15.276 14.674 15.094 14.787 14.939 15.049 13.395 13.311 13.462 13.908 13.968 14.312 14.725 14.918 14.736 14.13 14.491 13.823 14.036 14.599 15.964 14.634 13.701 14.097 13.695 14.152 14.503 14.121 13.921 14.756 13.235 15.29 14.169 13.716 13.826 13.95 14.555 14.006 13.856 13.619 14.467 13.686 13.078 13.712 14.242 14.094 13.743 16.092 14.388 14.655 12.672 13.055 14.379 14.424 13.133 13.052 13.969 13.812 14.406 13.898 14.815 13.082 14.731 14.717 13.952 13.476 14.333 13.09 14.124 13.341 14.235 13.79 17.156 14.195 17.264 13.244 13.14 311.2952672_MZ Arachidic acid Un 1.0 None None None None C20H40O2 None None None 14.092 13.948 13.773 13.923 14.827 14.22 14.019 13.578 14.118 15.451 13.954 14.323 13.721 13.762 13.892 13.619 13.637 13.975 14.017 13.655 14.218 13.653 13.828 13.472 14.463 14.02 14.067 13.542 14.3 14.364 13.592 14.382 14.153 13.846 14.396 14.157 13.761 13.934 13.762 14.043 14.052 14.154 13.81 14.001 13.483 13.916 14.793 13.767 13.668 13.871 13.854 14.41 13.998 14.2 13.9 14.204 13.909 13.845 14.097 13.97 13.742 14.627 13.832 13.873 14.031 13.759 13.443 13.876 14.013 13.998 14.487 13.884 13.519 14.413 13.394 13.857 14.311 14.168 14.34 14.314 13.627 14.038 13.672 13.3 13.655 14.083 14.163 13.998 13.724 13.759 13.657 13.609 14.18 13.742 13.976 13.921 13.905 13.693 13.881 14.083 14.186 13.629 14.095 13.861 13.766 14.536 14.377 13.87 14.037 13.932 13.59 13.326 13.62 14.151 13.487 13.646 14.226 13.686 14.244 13.981 14.018 13.712 14.112 13.732 13.593 13.365 13.321 13.793 13.722 13.607 14.26 14.14 13.878 13.657 13.896 14.203 14.268 13.693 13.749 14.244 14.237 14.121 14.299 13.842 13.944 14.455 13.862 13.795 13.516 14.021 13.842 14.892 13.852 13.712 14.727 14.454 14.252 14.0 13.725 14.138 14.205 14.144 13.819 13.915 14.309 14.066 13.739 14.284 14.229 14.077 14.277 14.164 14.171 13.616 13.864 13.681 13.589 14.112 14.04 13.581 14.229 13.83 13.69 14.587 13.591 13.819 13.648 13.936 13.835 13.882 13.995 13.795 13.556 14.068 14.015 14.001 14.26 14.182 13.912 14.477 13.843 13.834 14.195 13.86 13.894 14.092 13.335 13.85 13.581 14.271 13.57 14.068 13.879 13.994 13.963 13.748 13.536 13.489 13.383 13.804 13.133 13.208 13.482 14.37 13.552 14.105 13.287 13.345 14.11 14.579 14.082 14.499 13.597 14.248 14.588 14.578 14.394 14.148 14.333 14.242 13.825 13.845 14.325 13.987 13.804 13.817 14.151 14.332 14.516 14.297 14.039 14.055 14.098 13.922 13.947 13.953 14.18 14.151 14.215 14.549 14.102 14.102 15.044 13.997 14.396 14.175 13.68 13.841 13.458 13.649 14.175 13.448 13.591 13.639 13.591 14.115 13.868 13.587 13.954 14.094 14.102 14.396 13.715 13.981 14.119 14.036 14.563 14.075 14.238 14.045 13.715 13.516 14.018 13.942 13.715 13.5 14.143 13.764 13.862 13.88 13.615 13.805 13.82 14.228 13.741 14.008 13.888 13.827 13.954 14.014 14.047 13.705 13.777 13.884 13.978 13.794 13.776 13.833 13.734 13.857 13.857 13.42 14.343 14.063 14.784 13.959 13.92 14.05 14.103 14.513 14.22 13.738 14.504 14.067 14.434 13.902 13.72 14.292 13.857 13.622 14.095 14.79 13.934 13.564 13.349 13.936 13.865 13.607 13.61 14.908 14.146 14.507 15.117 14.116 14.709 14.9 13.785 13.821 14.494 13.807 13.75 13.85 14.376 14.466 13.911 13.829 13.612 14.426 14.505 14.211 13.482 14.382 14.157 13.906 13.506 14.156 13.641 13.949 13.823 13.876 14.012 13.825 13.967 14.12 14.321 14.159 13.526 13.622 14.273 14.948 13.788 15.373 13.814 13.845 13.898 13.954 13.618 13.721 13.922 13.839 13.923 13.66 14.729 14.242 14.629 14.209 14.412 14.124 13.903 13.551 13.965 14.058 14.744 13.27 13.981 13.65 14.14 14.398 14.102 13.886 13.713 14.235 14.021 14.056 13.517 13.799 14.699 14.835 14.109 13.611 13.879 14.344 14.012 13.69 13.856 13.927 14.384 14.082 13.987 14.188 14.34 14.111 14.029 14.455 13.822 14.537 14.116 14.269 13.478 14.229 13.811 14.263 13.968 14.252 14.152 14.167 13.556 13.881 13.976 13.862 13.785 13.614 14.488 14.133 13.541 13.671 13.988 13.118 13.414 13.747 14.04 14.562 14.104 14.251 13.95 13.888 13.796 13.752 13.79 13.387 13.726 13.86 13.855 14.312 14.305 13.761 13.78 15.807 13.707 14.111 14.181 14.251 14.07 13.805 14.936 14.253 14.057 14.522 14.345 13.761 13.786 13.922 14.081 14.003 13.531 13.915 14.164 13.725 13.723 13.864 13.629 13.76 13.513 13.561 13.609 13.565 13.948 13.694 14.002 14.08 13.539 13.799 13.835 13.689 13.922 13.802 13.776 13.782 14.436 13.91 13.547 13.837 14.159 14.157 13.959 13.977 13.867 14.111 14.043 13.865 13.981 13.568 13.977 13.507 13.557 13.857 13.881 13.652 14.203 13.439 14.278 14.203 14.202 13.955 13.971 13.906 14.466 13.982 13.622 14.37 13.487 13.737 13.673 13.97 13.822 13.586 15.857 13.972 14.01 14.082 14.196 13.878 13.732 14.086 14.616 14.326 13.837 14.236 14.019 13.859 14.04 13.923 13.87 14.457 14.045 14.129 13.924 13.771 14.044 14.324 13.919 14.143 14.08 13.653 13.926 14.445 14.166 13.977 13.907 13.823 14.061 13.726 13.554 13.523 13.447 14.516 13.992 13.672 312.0597000_MZ Phosphoribosylformylglycineamidine Un 1.0 None None None None 5-Phosphoribosyl-n-formylglycineamidine is a substrate for Glucosamine-6-phosphate isomerase. C8H16N3O8P None None None 11.437 11.674 11.118 11.62 11.085 10.983 12.548 11.498 11.41 11.102 11.294 11.335 11.577 11.254 11.605 11.556 11.411 11.968 10.967 11.285 11.864 11.73 11.401 11.204 11.171 11.154 11.24 11.653 11.298 11.653 11.161 11.156 11.475 12.23 11.489 11.183 11.422 11.903 11.107 11.539 11.027 11.626 11.42 11.611 11.262 11.55 11.688 11.726 11.336 11.364 11.432 11.322 11.713 11.247 12.286 11.382 11.06 12.105 11.548 11.173 11.452 11.402 12.01 11.503 11.181 11.263 11.116 11.468 11.753 11.102 11.517 12.166 11.56 11.173 11.259 11.572 12.576 12.458 11.413 11.361 11.683 11.935 11.436 11.293 11.358 12.038 12.241 11.692 11.354 11.268 11.784 11.315 10.868 11.639 11.162 11.686 11.791 11.349 11.496 11.824 11.316 11.799 10.905 11.107 11.636 11.298 11.109 11.355 11.592 11.27 11.923 11.456 11.815 11.32 11.7 12.889 11.76 11.298 11.29 11.666 11.056 11.501 11.212 11.267 11.402 11.694 11.945 11.46 11.652 11.333 11.288 11.395 11.052 11.411 11.622 11.559 11.889 11.663 11.624 11.54 11.184 11.199 11.186 11.915 11.417 11.186 11.466 11.533 11.606 12.269 11.178 11.3 11.723 11.454 11.791 11.44 11.379 11.282 11.45 11.856 11.747 11.49 11.445 11.592 11.115 13.242 11.158 11.138 11.248 12.203 11.264 11.466 11.401 11.203 11.326 11.298 11.44 11.448 11.996 11.264 11.057 11.572 11.446 11.103 12.114 11.684 11.255 11.615 11.21 11.26 11.563 11.213 11.805 11.708 11.505 11.845 11.152 11.244 11.295 11.431 11.601 12.213 11.659 11.373 12.009 11.213 11.329 11.269 11.465 11.418 11.525 11.874 13.233 11.552 11.521 12.119 11.39 11.639 11.283 11.354 11.785 11.81 11.804 11.915 11.553 11.069 11.889 11.839 11.335 11.168 11.339 11.171 11.88 12.757 11.613 11.309 11.714 11.764 11.771 11.332 11.268 11.311 11.476 11.679 11.4 11.349 11.504 11.755 11.071 11.261 11.219 11.515 11.297 11.179 11.513 11.993 11.176 11.13 12.083 11.177 11.285 11.312 12.124 11.704 11.196 11.986 11.428 11.462 11.608 11.412 11.644 11.515 11.312 11.464 11.106 12.522 11.379 11.416 11.337 11.346 11.096 10.894 12.401 11.711 11.447 11.194 11.076 11.336 11.206 11.417 11.402 11.526 11.336 11.188 11.771 11.316 11.588 11.466 11.627 11.488 11.474 11.158 11.223 11.448 11.774 11.898 11.667 11.162 11.252 11.53 11.24 11.586 11.223 11.232 11.507 11.424 11.849 11.691 11.52 10.983 10.88 11.448 11.08 11.591 11.431 11.753 11.47 11.688 11.617 11.352 11.399 11.499 12.872 11.178 11.414 11.214 11.413 11.586 11.385 11.171 10.759 11.593 11.39 12.27 11.549 11.238 11.563 11.469 11.908 11.914 11.469 11.463 11.407 11.766 12.259 11.537 11.53 11.206 11.158 11.253 11.503 11.539 11.409 11.144 11.426 11.664 11.386 11.343 11.266 11.546 11.304 10.966 11.686 11.519 12.048 11.971 11.477 11.552 11.527 11.369 11.108 11.612 11.151 11.314 12.901 11.479 11.411 11.89 11.605 11.452 11.005 10.812 11.423 13.045 11.701 11.704 11.752 11.767 11.458 11.646 11.579 11.366 11.206 11.017 11.039 11.536 12.066 11.4 11.342 11.584 10.925 11.351 11.209 11.378 11.045 11.801 11.352 11.627 11.289 11.342 10.998 11.49 11.501 11.826 12.208 11.987 11.356 11.504 11.965 11.283 11.8 11.494 11.467 12.642 11.595 11.777 11.238 11.412 11.286 11.436 11.135 11.105 11.371 11.863 11.456 11.659 11.983 11.296 11.501 11.407 11.497 11.066 11.476 11.426 11.728 11.169 11.673 11.196 11.498 11.386 11.308 11.457 11.575 11.287 11.497 11.408 11.266 11.686 11.517 11.258 11.143 11.54 11.598 11.164 11.398 11.511 11.534 11.436 11.13 11.212 11.338 11.289 11.519 11.211 11.359 12.086 11.501 11.323 11.523 11.248 11.768 11.613 11.64 11.866 11.27 11.288 11.035 11.321 11.298 11.364 12.248 11.624 11.382 11.811 11.245 11.358 11.333 11.354 11.479 11.344 11.906 11.201 11.479 11.449 11.567 11.403 12.144 12.196 11.391 11.206 11.747 11.464 11.438 11.768 11.782 11.643 12.24 11.419 11.087 12.6 11.585 11.418 13.135 11.493 11.284 11.338 11.127 11.241 11.451 11.488 11.211 11.406 12.072 11.932 11.167 11.358 11.574 12.117 11.737 11.222 12.087 11.824 12.098 11.539 12.094 11.494 11.288 12.114 11.788 11.122 11.652 11.458 11.554 11.836 11.789 11.386 11.311 11.61 11.371 11.479 11.356 11.51 11.871 11.222 11.918 11.805 11.622 11.449 11.592 11.472 11.382 11.808 11.423 11.473 11.756 11.417 11.738 12.692 11.619 11.114 11.225 11.247 11.466 11.524 11.444 11.281 11.682 11.666 12.009 11.53 11.655 11.44 11.69 13.026 11.839 12.262 12.029 11.12 312.1073756_MZ Tyramine glucuronide Un 1.0 None None None None C14H19NO7 None None None 11.37 10.757 11.326 10.91 11.135 10.943 10.935 10.883 11.378 10.876 11.14 11.011 11.114 11.173 11.111 10.823 11.0 11.152 10.829 11.337 10.968 11.283 10.897 11.621 11.081 11.137 11.165 10.837 11.296 11.293 11.168 11.224 11.099 11.141 11.234 10.937 11.151 11.419 11.047 11.256 11.041 10.604 10.85 11.139 11.785 11.049 11.42 11.2 11.299 11.169 11.007 11.171 10.948 11.119 11.09 11.217 10.97 10.659 10.848 10.674 10.691 11.706 11.171 11.036 10.82 10.96 11.085 10.923 11.005 10.636 10.69 11.048 10.967 11.059 11.324 11.045 11.201 11.344 10.749 11.081 11.261 11.113 11.542 11.088 11.074 11.25 11.225 11.359 11.239 11.217 11.431 11.415 11.097 11.242 11.379 11.305 11.085 11.257 11.44 11.157 10.98 11.108 10.883 10.833 11.187 11.152 11.081 11.201 11.033 11.164 11.107 11.248 11.113 11.315 11.248 11.131 11.21 11.228 11.039 11.27 10.978 11.191 10.97 10.91 11.029 12.446 12.351 11.203 11.21 11.535 11.432 11.328 11.554 11.235 11.265 11.243 10.819 11.449 11.817 10.935 11.139 10.738 11.263 11.062 11.198 11.101 11.167 11.23 10.864 11.005 10.832 11.063 10.817 10.619 10.874 10.994 10.996 10.855 10.911 10.889 10.87 11.151 10.932 10.828 11.039 11.553 11.489 11.016 11.047 11.067 11.281 10.941 10.971 10.667 11.157 10.977 11.422 11.274 11.154 10.837 11.073 11.089 11.168 11.074 10.913 11.034 11.214 10.877 11.185 11.045 11.137 11.071 11.137 10.821 10.774 11.045 11.243 11.166 11.26 11.236 11.33 10.915 11.132 11.169 11.207 10.954 11.069 10.945 11.206 11.093 11.096 11.084 10.915 11.216 10.952 11.13 11.349 11.505 10.922 11.225 12.647 12.796 11.155 11.131 10.883 11.145 12.285 12.299 11.224 11.382 11.206 10.927 11.292 11.114 11.141 11.194 11.165 11.334 11.134 10.943 10.986 11.128 11.195 11.267 11.187 11.004 11.004 11.525 11.084 11.023 10.888 11.179 11.263 11.323 11.195 11.571 11.471 10.939 11.254 10.881 11.099 11.142 11.557 11.103 10.86 11.336 11.175 10.997 10.922 11.226 11.208 11.11 10.745 11.197 11.211 11.014 10.889 10.645 11.071 11.265 10.837 10.999 11.267 11.26 11.22 10.826 10.77 10.844 10.946 11.098 11.207 11.087 10.924 10.95 10.767 11.141 11.053 11.056 10.815 11.246 11.203 11.232 11.177 10.949 10.964 11.131 10.847 11.393 11.417 10.811 10.965 11.143 10.916 11.151 10.873 10.914 10.87 11.021 11.094 10.984 10.748 10.907 11.511 11.108 11.173 11.137 11.047 10.927 10.692 11.587 10.839 10.886 10.959 11.116 11.246 11.225 11.277 10.666 11.035 11.192 11.204 11.226 11.08 11.181 11.442 11.193 11.358 11.703 11.373 11.698 10.827 11.113 10.88 11.235 11.287 10.895 11.444 11.089 11.361 11.248 11.29 11.105 11.05 11.243 11.412 11.195 11.07 11.541 11.187 10.796 11.174 10.75 11.071 11.239 11.079 10.998 11.177 11.323 11.216 11.339 10.9 11.061 10.893 11.239 11.02 10.964 11.152 11.073 10.971 11.085 11.176 11.186 11.368 11.277 11.079 11.142 11.114 11.139 11.134 11.007 10.947 11.073 10.721 11.174 11.032 11.319 11.22 11.115 11.147 11.302 10.508 11.296 10.84 11.195 11.103 10.896 11.02 11.29 10.92 10.608 10.883 11.098 11.049 10.852 11.035 10.987 10.94 11.196 10.977 11.097 11.064 11.129 11.022 11.103 11.114 10.98 10.893 11.094 11.071 11.169 10.974 11.343 11.134 11.159 11.226 11.044 11.248 11.052 11.758 11.264 10.83 10.884 10.811 10.875 11.264 11.001 11.267 11.346 10.8 11.066 11.304 11.395 11.275 11.554 11.141 11.228 11.195 11.374 10.991 10.894 11.343 11.381 11.079 10.814 11.128 11.124 11.29 11.175 11.34 11.104 11.217 10.743 11.036 11.089 11.368 11.165 11.283 11.115 11.014 10.975 11.051 10.867 10.884 11.153 11.326 11.669 11.082 10.936 11.303 11.003 11.113 11.476 11.253 11.174 11.596 11.038 11.203 11.264 10.967 11.119 11.439 11.241 11.359 11.071 11.02 11.174 11.026 11.134 11.172 11.032 11.182 11.134 11.233 11.019 11.216 11.106 11.019 10.998 11.224 10.84 11.113 11.096 11.25 11.184 11.176 11.328 11.045 11.079 11.068 10.971 10.918 10.962 11.046 11.382 11.293 11.224 10.962 11.165 11.154 11.214 11.07 11.016 10.974 11.515 11.329 11.129 10.843 10.922 11.473 11.154 11.168 11.098 11.165 11.118 11.099 10.967 10.737 11.208 11.034 10.823 10.805 11.099 10.82 10.656 10.776 11.057 11.243 11.015 11.616 11.446 10.79 11.105 10.679 10.907 11.307 10.934 10.686 10.916 11.0 11.45 11.316 11.233 10.931 10.921 11.043 10.876 10.959 11.199 11.283 11.236 11.016 11.082 11.2 11.639 11.576 11.435 11.25 10.836 315.1949540_MZ 4-Hydroxyretinoic acid Un 1.0 None None None None C20H28O3 None None None 12.915 12.614 13.285 12.648 12.546 12.796 12.615 12.891 12.317 13.055 12.651 12.706 12.298 12.081 12.627 12.361 12.907 13.057 13.034 12.985 12.637 13.026 13.072 13.418 12.773 12.541 13.149 11.746 12.79 13.928 13.023 13.138 12.606 13.032 12.758 12.696 12.206 12.274 12.209 12.251 12.702 13.222 12.273 12.294 12.802 12.873 13.16 12.947 13.518 13.466 12.876 13.559 12.896 12.832 12.582 13.072 12.721 12.263 12.731 12.409 12.392 12.832 12.382 12.856 12.785 12.837 13.364 12.272 12.763 12.709 12.76 13.047 12.977 12.732 12.751 12.845 13.168 13.099 13.536 13.054 12.044 12.706 13.122 13.017 13.771 12.976 12.632 13.238 13.122 13.392 12.977 13.399 12.638 12.496 13.419 13.055 12.535 13.556 12.98 12.574 12.39 12.611 13.137 12.635 12.352 12.686 12.499 12.384 12.957 12.517 12.854 12.771 12.652 13.44 12.236 13.211 13.279 12.526 12.58 12.533 12.631 12.438 13.224 12.416 12.395 13.403 13.204 13.387 12.819 13.06 12.908 13.052 13.255 12.261 12.556 13.028 12.323 14.009 12.968 12.532 13.602 12.462 13.076 12.722 12.963 13.186 12.953 12.998 12.559 13.026 12.462 13.038 12.768 12.349 12.768 13.125 12.606 12.55 12.81 12.937 12.464 12.786 12.521 12.862 13.006 12.786 12.926 13.313 13.041 13.114 12.621 12.375 12.594 12.601 13.026 12.386 13.013 12.998 12.322 12.303 13.056 12.804 12.887 13.606 12.65 13.351 12.831 12.972 13.065 12.51 12.842 12.885 12.665 12.326 12.758 12.815 12.749 12.688 13.496 13.07 12.72 12.78 12.404 12.636 12.647 12.551 12.457 12.657 12.245 13.026 12.359 12.507 12.834 12.763 12.645 12.54 13.139 12.415 12.166 12.51 13.788 13.368 12.826 12.834 12.764 12.96 12.765 12.884 12.612 12.941 13.154 13.242 12.707 13.139 12.758 14.281 12.741 12.638 12.466 12.393 13.111 12.846 13.034 13.364 12.776 12.567 12.464 13.067 12.986 12.507 12.599 12.834 12.52 12.182 12.228 12.926 13.508 13.318 13.204 12.933 13.001 13.032 12.913 12.459 12.688 12.404 12.577 12.816 11.939 12.747 12.815 13.096 12.208 12.341 13.267 13.192 12.547 12.064 12.502 12.539 12.525 13.223 12.798 13.174 12.87 12.382 12.552 12.74 12.822 13.032 13.078 12.821 13.179 12.465 12.894 12.664 12.623 12.071 12.221 12.527 12.821 12.697 12.761 12.908 12.497 12.973 12.747 12.897 12.918 12.617 12.436 12.94 12.823 12.25 12.305 12.336 12.334 12.805 12.697 12.809 12.559 12.373 12.725 12.719 12.931 12.674 12.71 12.082 12.268 13.424 12.58 12.127 12.849 12.999 12.418 13.209 12.587 12.635 13.018 13.019 13.087 12.761 12.737 12.318 12.699 12.832 12.675 12.815 12.367 12.667 12.659 12.713 12.645 12.549 12.766 12.779 12.356 12.701 12.793 12.511 12.802 12.791 12.808 12.789 14.425 12.548 12.709 12.389 12.272 12.63 13.014 13.041 12.513 12.238 12.827 12.863 12.562 13.021 12.588 12.814 12.771 12.574 12.551 12.775 12.635 12.971 12.694 12.453 12.663 12.872 13.262 13.083 13.008 12.927 12.784 12.583 12.35 12.665 12.153 12.1 12.454 12.411 13.034 12.514 12.617 12.513 12.828 12.501 12.687 12.895 12.806 13.303 13.0 12.948 12.938 12.08 12.418 12.583 12.812 12.213 12.219 12.915 12.841 13.02 12.997 12.813 12.818 12.911 12.842 13.17 12.289 12.718 12.214 12.256 12.387 12.361 13.036 12.902 13.501 12.87 13.032 13.048 12.717 12.712 13.205 12.541 12.173 13.042 13.308 12.775 12.574 13.324 14.741 12.261 12.765 12.786 12.408 13.374 12.672 12.629 12.77 12.665 13.665 13.129 12.781 13.062 12.346 12.734 12.308 12.745 12.801 12.802 12.715 12.599 12.534 12.297 12.497 13.279 13.808 13.018 12.451 12.127 12.527 12.815 12.477 12.465 12.538 13.01 12.678 12.367 12.723 13.206 13.208 12.645 13.805 12.434 12.506 12.562 12.668 12.006 12.71 12.777 13.203 12.971 12.372 12.805 12.948 13.185 12.357 12.811 12.788 12.707 12.092 12.825 12.416 12.678 13.199 13.097 13.079 12.926 12.918 13.069 12.884 12.35 12.945 12.981 12.833 12.414 13.25 12.601 12.48 12.985 12.941 12.724 12.716 13.057 13.246 12.745 12.557 12.677 12.505 12.555 12.876 12.725 12.78 12.818 12.833 12.701 12.673 12.52 12.642 13.269 12.769 12.609 12.836 12.787 12.684 12.574 13.272 12.911 12.789 12.505 12.988 12.81 12.361 12.588 13.005 12.721 12.782 12.812 12.512 13.091 12.192 12.407 12.786 12.728 12.635 12.374 14.063 13.229 12.893 11.94 12.285 12.743 12.826 12.166 11.879 12.58 12.486 13.18 12.849 12.825 12.287 12.805 13.007 12.474 12.298 12.927 12.246 12.364 12.528 12.958 12.633 13.318 12.885 13.845 11.97 12.213 317.2114055_MZ 5-HEPE Un 1.0 None None None None 5-HEPE is a major eicosanoid formed from eicosapentaenoic acid (EPA). 5-HEPE is produced in human neutrophils. The eicosanoids are a diverse family of molecules that have powerful effects on cell function. They are best known as intercellular messengers, having autocrine and paracrine effects following their secretion from the cells that synthesize them. The diversity of possible products that can be synthesized from eicosatrienoic acid is due, in part to the variety of enzymes that can act on it. Studies have placed many, but not all, of these enzymes at or inside the nucleus. In some cases, the nuclear import or export of eicosatrienoic acid-processing enzymes is highly regulated. Furthermore, nuclear receptors that are activated by specific eicosanoids are known to exist. (PMID: 8847485, 15896193). C20H30O3, Leukotriene A4, 12-HEPE, 14,15-EpETE, 15-HEPE, 15-KETE, 17,18-EpETE, 5-KETE, 12-KETE None None None 13.214 13.021 13.703 12.953 12.566 12.94 12.717 13.307 12.591 12.567 12.617 13.239 12.47 12.299 13.277 12.754 13.648 13.994 13.803 13.573 12.826 13.741 13.422 13.644 13.4 13.203 13.595 12.198 12.972 13.981 13.772 13.843 13.033 13.863 13.163 12.964 12.54 12.181 12.442 12.433 13.043 13.131 12.561 12.315 12.573 13.501 12.931 13.551 14.764 14.926 13.569 14.563 14.129 13.145 12.482 12.895 13.477 12.237 12.628 12.423 12.915 13.051 12.487 13.291 13.128 13.988 14.019 12.534 13.195 12.834 12.917 13.654 13.547 13.445 13.742 13.446 13.722 14.041 13.886 13.251 12.245 13.382 13.982 13.545 14.339 13.367 13.166 13.867 13.718 13.994 13.699 13.991 13.195 13.189 14.449 13.459 12.743 14.393 13.686 12.682 12.61 12.882 13.193 12.834 12.52 12.78 12.624 12.501 13.138 12.751 13.262 13.231 13.115 14.292 12.484 14.097 14.062 12.786 12.36 12.721 13.107 12.814 13.205 12.879 12.551 14.726 14.286 14.098 13.196 13.786 13.579 12.971 13.762 12.468 12.879 13.763 12.382 15.125 14.003 13.191 14.456 12.447 13.384 13.087 13.554 13.718 13.835 13.323 12.997 13.58 12.907 12.767 13.214 12.522 13.17 13.25 12.867 12.748 13.898 13.273 12.792 13.164 12.409 13.528 12.807 13.042 13.07 14.209 13.986 13.738 12.956 12.352 12.69 13.243 13.572 12.653 13.621 13.375 12.627 12.498 13.904 13.355 13.467 14.636 12.975 13.516 13.724 12.855 13.08 12.763 12.665 12.69 13.087 12.623 13.21 13.196 13.132 12.99 14.535 13.668 12.633 12.898 12.305 13.251 12.717 12.625 13.074 12.473 12.331 13.265 12.695 12.695 13.088 13.241 13.204 13.251 13.912 12.833 12.538 13.02 15.131 14.263 13.747 13.073 13.099 13.905 13.546 13.606 13.268 13.539 12.874 13.545 13.093 13.381 13.47 13.589 12.884 13.233 12.418 12.454 13.982 13.654 13.211 13.703 13.585 13.392 12.635 12.905 13.25 12.751 12.777 12.752 12.574 12.441 12.451 12.877 14.331 13.415 13.713 13.422 13.886 13.933 12.562 12.932 12.594 12.981 13.1 13.227 12.375 13.3 13.057 14.469 12.757 12.895 14.145 13.457 12.144 12.293 12.897 12.617 12.729 13.212 13.267 13.715 13.536 12.503 12.557 13.068 13.193 13.48 13.864 13.343 13.541 13.429 14.031 13.447 12.763 12.446 12.679 12.71 13.642 13.321 13.372 13.612 12.517 13.754 13.815 13.574 13.426 13.35 13.28 13.554 13.635 12.168 12.525 12.705 12.681 12.924 13.462 13.348 13.118 12.829 12.783 13.175 13.533 13.694 13.689 11.952 12.261 12.965 12.391 12.275 13.046 13.436 12.472 13.789 12.669 12.947 13.768 13.306 13.296 13.03 13.333 12.659 13.584 13.123 12.446 13.247 12.564 12.442 12.86 13.137 13.411 12.287 12.776 12.617 12.458 12.746 12.611 12.662 13.483 13.576 13.643 13.31 15.318 12.628 13.559 12.334 12.486 12.719 13.74 13.365 12.462 12.456 13.465 13.426 12.897 13.283 13.047 13.504 13.679 12.825 12.654 13.111 12.683 13.513 13.735 13.289 12.834 13.071 14.079 13.592 14.019 12.85 12.876 13.085 13.008 12.749 12.33 12.375 12.727 12.508 13.439 12.679 13.296 12.666 13.274 12.29 12.673 13.354 13.593 14.315 13.602 13.667 13.61 12.241 12.52 12.528 13.103 12.174 12.127 13.26 13.331 13.406 14.182 13.392 12.905 13.112 13.259 13.946 12.337 12.98 12.427 12.6 12.438 12.481 13.39 13.447 13.085 12.996 13.565 13.766 13.179 13.259 13.765 12.739 12.475 13.542 14.002 13.021 12.93 13.864 15.202 12.648 13.263 13.605 13.103 14.064 13.041 12.924 13.098 13.339 13.993 13.837 12.929 13.662 12.669 14.348 12.425 13.246 13.01 12.596 13.35 12.999 13.146 12.572 12.84 14.629 14.733 13.916 12.593 12.319 12.883 12.823 12.757 12.534 12.63 13.056 12.999 12.378 13.705 13.396 14.286 13.383 13.752 12.653 13.133 12.574 12.528 12.245 12.981 13.082 13.627 13.113 12.836 13.581 13.327 13.745 12.859 13.687 13.328 13.222 12.4 13.191 12.935 13.371 13.744 13.844 13.493 13.448 13.763 13.897 13.693 12.091 13.219 13.285 13.049 12.45 13.673 12.716 12.681 13.713 13.706 13.445 13.821 13.612 14.025 12.732 12.626 12.897 12.769 12.912 13.112 13.507 13.496 13.441 13.838 13.71 13.519 13.586 12.939 13.875 13.014 12.724 13.417 12.786 13.096 12.791 13.22 13.133 13.657 12.696 13.77 12.979 12.76 13.144 13.545 13.28 13.26 13.373 13.12 14.07 12.62 12.217 13.07 13.071 12.833 12.652 14.406 13.827 13.598 12.143 12.367 13.057 13.443 12.277 12.321 13.422 13.013 13.491 13.503 13.19 12.391 14.069 14.064 12.84 12.338 13.138 12.13 12.707 12.525 14.046 13.722 14.486 14.007 14.458 11.979 12.245 317.2473804_MZ Allopregnanolone Un 1.0 None None None None Allopregnanolone is a neuroactive metabolite of progesterone and a barbiturate-like modulator of central gamma-aminobutyric acid receptors that modify a range of behaviors, including the stress response. is a steroid created in the body when progesterone, the female sex hormone, is metabolized. Typically, THP (allopregnanolone) is released in the brain in response to stress, and quiets the neural system within 30 minutes of escalation. This steroid hormone has recently been found to be responsible for the extreme mood swings found in teenagers. In adults and pre-pubescent chlidren THP normally helps soothe the activity of brain cells by binding to GABA receptors that inhibit accelerating electrical activity. However, in pubescent teenagers THP actually becomes a GABA receptor antagonist. GABA (gamma-aminobutyric acid) is the primary inhibitory neurotransmitter in the brain with most sedatives (tranquilizers, anesthetics and alcohol) acting on the GABA receptor. C21H34O2, Alloepipregnanolone, 3a-Hydroxy-5b-pregnane-20-one, Epimetendiol, Epipregnanolone None None None 10.726 11.015 10.642 10.166 10.634 10.94 11.262 12.927 10.761 10.348 10.749 10.926 10.379 10.848 10.239 10.571 10.363 10.96 10.793 10.275 10.482 10.836 11.206 10.059 11.036 10.196 10.2 10.516 10.458 10.607 10.031 9.975 10.71 10.438 10.433 11.892 11.008 10.079 10.921 11.08 11.396 12.438 10.452 10.505 10.523 10.502 11.338 10.096 10.059 10.551 10.399 10.551 10.373 9.932 10.837 11.443 11.408 11.089 10.737 10.472 11.197 10.936 10.157 10.821 10.606 10.716 10.677 10.699 10.44 10.965 11.504 10.525 10.165 11.302 10.137 11.146 11.206 10.645 11.791 10.488 10.76 10.266 10.24 10.425 11.605 11.142 10.224 10.797 11.184 10.766 10.059 10.301 10.723 10.303 10.697 10.258 10.749 10.655 10.69 11.091 10.639 10.471 11.08 11.081 10.771 11.037 10.71 10.835 11.561 10.648 10.256 9.911 10.686 10.887 10.197 11.182 10.419 11.409 11.199 10.969 11.156 10.891 11.074 10.755 11.046 11.78 11.746 10.563 10.209 10.323 10.372 9.979 10.212 10.84 11.174 10.683 11.398 11.906 11.171 11.11 10.394 10.934 10.759 10.241 10.886 10.823 10.589 10.243 10.636 10.727 11.13 10.81 11.295 10.931 10.932 11.405 11.071 11.405 10.76 10.344 11.124 10.291 10.631 11.263 10.38 10.296 9.973 11.063 11.563 11.066 10.655 10.78 10.51 12.097 10.158 10.897 10.498 10.551 11.229 11.405 10.374 10.176 10.513 10.558 10.381 11.587 10.525 10.283 10.945 10.463 10.478 10.861 10.229 10.661 10.757 10.451 10.497 10.326 10.844 11.268 10.412 10.97 11.045 10.274 10.658 11.111 10.478 10.603 10.553 10.981 10.621 10.601 11.782 10.456 10.965 10.615 10.295 10.345 10.687 11.069 12.588 12.557 10.317 10.413 11.09 10.802 11.763 12.078 10.527 11.527 11.09 11.154 10.202 11.136 10.516 11.453 10.901 10.453 10.472 10.47 10.789 11.031 10.75 10.368 10.912 10.783 11.332 11.561 11.902 11.482 11.066 10.628 10.369 10.269 10.895 10.095 10.697 10.634 10.803 10.855 10.206 11.156 10.68 11.157 11.05 10.912 10.509 10.638 10.585 10.199 10.358 10.45 11.742 10.504 10.683 11.54 10.866 11.017 10.757 10.599 10.661 10.834 10.747 10.63 10.452 10.457 11.198 10.293 10.779 10.555 10.309 10.092 11.236 10.57 10.601 10.708 10.362 10.257 10.406 10.637 10.206 10.989 10.915 10.855 10.109 10.712 10.477 10.428 10.201 10.522 10.191 10.338 10.659 10.682 11.003 10.992 11.149 10.816 11.582 11.382 12.277 11.302 11.079 10.616 10.5 10.717 10.258 10.876 11.087 10.789 10.546 10.371 10.644 10.477 10.293 10.593 10.835 10.394 10.945 10.221 10.68 10.832 10.839 10.415 9.955 11.053 10.627 10.158 10.336 10.843 10.486 10.799 11.422 10.763 11.131 10.997 10.597 11.534 10.504 10.685 10.499 10.811 10.931 10.424 10.892 11.328 10.307 10.299 10.743 11.799 10.226 11.223 10.671 10.415 10.534 10.595 10.504 10.188 10.2 9.903 10.768 10.453 10.967 10.405 11.253 10.849 10.277 10.795 10.666 11.127 11.041 11.727 10.479 11.552 11.528 11.468 10.459 11.636 10.645 10.728 11.361 10.816 11.992 11.186 12.177 11.047 10.326 10.411 11.043 10.11 10.264 10.601 11.293 10.389 10.562 10.835 10.542 10.888 11.006 10.665 10.868 10.877 10.672 11.255 10.841 11.414 10.829 11.015 10.66 11.247 10.534 11.054 11.025 11.233 10.941 11.248 11.322 11.196 10.792 10.945 10.261 10.818 10.67 10.539 10.641 10.872 10.678 10.591 10.224 10.47 10.552 10.784 10.862 10.78 10.37 10.679 10.595 10.558 10.653 12.124 10.975 10.674 11.53 10.915 9.794 10.252 10.297 10.026 10.107 10.845 10.889 11.153 11.185 10.942 10.82 10.181 10.308 10.774 10.246 10.414 10.177 10.992 10.302 11.245 11.129 11.007 11.003 10.484 10.304 10.752 10.77 10.755 11.002 10.757 11.138 10.674 10.511 10.584 10.822 10.644 11.039 10.666 10.235 11.233 10.126 11.549 10.167 10.462 10.589 10.89 10.059 10.072 10.182 10.923 10.501 10.002 11.086 10.926 10.791 10.695 10.429 10.62 10.524 10.591 10.199 10.972 10.696 11.027 10.936 11.177 10.217 11.382 10.503 10.407 10.393 10.483 10.266 11.514 11.387 11.446 11.179 11.212 11.73 10.174 10.184 10.017 10.635 10.45 10.437 10.443 10.669 10.991 10.868 10.095 9.985 10.254 10.358 11.07 10.063 10.473 10.111 10.546 10.391 10.406 10.652 10.191 13.001 10.377 10.585 11.755 10.367 11.097 10.265 11.43 11.876 10.652 10.745 10.689 9.94 10.632 10.703 10.76 11.445 10.378 10.166 10.933 10.696 11.051 10.125 10.892 10.218 10.18 10.378 10.091 10.305 10.789 10.88 10.267 10.624 10.482 10.275 10.793 10.366 9.983 10.131 10.721 10.543 10.521 319.2274040_MZ 5,6-Epoxy-8,11,14-eicosatrienoic acid Un 1.0 None None None None 5,6-Epoxy-8,11,14-eicosatrienoic acid is an Epoxyeicosatrienoic acid (EET), a metabolite of arachidonic acid. The epoxyeicosatrienoic acids (EETs) are endogenous lipid mediators produced by P450 epoxygenases and metabolized through multiple pathways including soluble epoxide hydrolase (sEH). The cytochrome P-450 (P450) monooxygenase pathway includes enzymes of the CYP1A, CYP2B, CYP2C, CYP2E, and CYP2J subfamilies that catalyze the formation of four regioisomeric products, 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acid. EETs are produced in brain and perform important biological functions, including protection from ischemic injury. Both light flashes and direct glial stimulation produce vasodilatation mediated by EETs. EETs may be involved in the development of hypertension and endothelial dysfunction in DOCA-salt rats, but not in excessive collagen deposition or electrophysiological abnormalities. EETs have vasodilator and natriuretic effect. Blockade of EET formation is associated with salt-sensitive hypertension. (PMID: 17494091, 17468203, 17434916, 17406062, 17361113). C20H32O3, 8,9-Epoxyeicosatrienoic acid, 14R,15S-EpETrE, Hydroxyeicosatetraenoic acid, 15(S)-HETE, 14,15-Epoxy-5,8,11-eicosatrienoic acid, 11,12-Epoxyeicosatrienoic acid, 8-HETE, 16(R)-HETE, 11(R)-HETE, 20-Hydroxyeicosatetraenoic acid, 12-HETE, 18-Hydroxyarachidonic acid, 9-HETE, 11,12-EpETrE, 5-HETE, 19(S)-HETE None None None 14.167 14.074 14.62 13.362 13.962 13.897 14.23 14.395 13.297 14.397 13.628 14.526 13.094 13.323 14.101 13.463 13.759 14.254 13.987 14.137 13.329 14.01 13.561 13.56 13.882 13.499 14.147 13.564 13.729 14.116 14.051 14.107 13.291 14.122 14.27 13.848 13.14 13.03 13.187 13.22 14.16 13.708 13.558 13.166 13.406 14.259 13.737 13.937 14.38 14.506 14.016 13.741 15.33 13.577 13.446 14.836 14.322 12.928 13.27 13.199 13.611 13.818 12.913 14.131 13.937 13.791 13.563 13.344 14.319 13.73 13.442 14.198 14.271 14.071 14.049 14.389 14.272 13.781 12.949 13.88 13.187 13.532 14.027 14.062 15.094 14.186 13.733 14.45 13.811 14.177 14.275 14.248 13.567 13.652 14.922 13.81 13.052 14.591 14.436 13.205 13.302 14.289 13.795 14.313 13.027 13.44 13.433 13.166 14.126 13.352 13.986 13.966 13.25 14.682 13.092 14.758 14.258 13.678 13.267 13.79 13.976 13.462 14.412 13.457 13.204 15.587 15.521 14.948 13.218 13.565 14.078 13.373 14.095 13.368 13.509 14.114 13.341 16.149 15.122 13.981 14.071 13.477 13.589 13.446 13.425 14.094 13.582 13.367 13.664 14.024 13.484 14.21 13.026 13.004 14.042 13.59 14.059 13.884 14.222 13.65 13.486 13.979 13.472 14.545 13.814 13.64 13.771 14.151 14.275 14.649 14.136 13.242 13.475 14.45 14.292 13.29 14.495 14.227 13.167 13.192 14.226 13.759 13.815 14.892 13.67 14.973 13.912 13.511 13.584 13.833 13.428 13.206 13.225 13.557 13.608 13.508 13.249 13.576 15.317 14.197 13.09 13.71 13.733 13.963 13.313 13.407 13.854 13.594 13.106 13.947 13.563 13.462 13.474 13.303 13.837 13.525 13.846 13.425 13.515 14.275 15.842 15.371 14.046 13.704 13.683 14.235 15.092 15.057 14.408 14.341 13.739 14.303 13.754 14.454 13.732 14.715 13.6 13.389 13.677 13.157 14.382 13.848 13.457 13.569 13.961 14.308 13.357 13.542 13.39 13.621 13.198 13.679 13.599 13.401 13.263 13.984 14.323 13.772 13.996 13.901 13.524 13.993 13.269 13.566 13.706 13.638 13.964 13.948 13.909 14.154 13.836 15.139 13.658 13.25 14.862 13.676 13.453 13.165 14.046 13.398 13.487 14.61 13.496 14.354 13.851 13.072 13.309 13.621 13.813 14.046 14.878 14.061 13.979 13.778 13.861 14.144 13.525 13.307 13.32 13.518 14.5 13.993 14.003 14.278 13.134 14.002 13.845 14.413 13.622 13.697 14.089 14.205 13.894 12.843 13.204 14.116 13.985 13.909 13.852 14.302 14.362 13.592 13.345 13.632 13.839 13.896 13.64 12.836 13.139 13.963 13.177 12.987 13.612 14.152 13.381 14.061 13.504 14.03 14.387 13.753 13.85 13.381 13.244 13.359 13.827 14.242 13.212 13.521 13.479 13.448 13.366 13.523 13.562 12.82 13.395 13.593 13.151 13.644 13.178 13.231 13.745 14.054 14.216 13.668 14.017 13.737 13.765 13.539 13.477 14.044 14.572 13.045 13.166 13.217 14.887 14.258 13.823 14.083 13.311 13.748 14.084 13.85 12.961 13.454 13.712 14.357 13.884 13.81 13.286 13.664 14.747 14.202 14.625 14.058 13.99 14.151 13.758 13.716 13.103 13.188 13.565 13.776 14.518 13.63 14.276 13.787 13.823 12.851 13.333 13.908 14.118 14.861 14.348 14.18 14.084 12.896 13.447 13.305 13.459 13.031 12.858 13.583 13.746 13.704 14.164 13.389 13.418 13.627 14.067 14.431 12.912 13.56 13.412 13.39 13.378 13.407 13.959 13.913 13.448 13.506 13.816 14.052 13.773 13.75 15.064 13.229 13.065 13.94 13.961 13.802 13.17 14.363 13.319 13.208 13.743 14.395 14.026 13.901 13.524 14.038 13.714 13.338 14.135 13.976 14.244 14.197 13.294 15.039 13.269 14.278 13.933 13.587 13.778 13.818 13.576 13.116 13.663 14.928 14.925 14.165 13.861 13.101 13.853 13.921 13.344 13.097 13.805 14.347 13.702 13.323 13.854 13.908 14.58 13.872 14.692 13.632 13.744 13.09 13.81 13.009 13.666 13.655 13.791 13.487 13.51 14.487 14.333 14.668 14.126 14.666 14.189 13.834 12.918 13.736 13.39 14.194 14.239 14.38 14.222 14.217 13.713 14.333 14.089 13.099 14.381 14.432 13.976 13.566 14.968 13.778 13.796 14.117 14.332 13.966 14.536 13.836 14.261 13.799 13.691 13.698 13.879 13.664 14.183 13.953 14.067 13.767 13.883 13.926 13.358 13.561 13.892 14.205 14.164 13.543 13.056 13.636 13.697 13.892 14.063 13.858 14.117 14.319 14.32 14.091 13.129 13.917 14.395 13.033 13.626 14.738 13.932 14.478 13.154 13.318 13.496 13.871 13.631 13.326 15.185 14.43 15.05 12.723 13.44 13.56 13.295 13.135 13.044 13.863 13.387 14.457 13.689 13.962 13.426 14.04 14.161 13.598 13.348 14.158 12.92 13.898 13.677 14.665 13.787 14.508 13.455 14.92 13.34 13.101 319.2639447_MZ C21:3 Un 1.0 None None None None C21H36O2 None None None 10.431 10.681 10.535 10.031 10.441 10.616 10.832 12.443 10.646 10.341 10.441 10.819 10.169 10.281 10.245 10.152 9.881 10.698 10.263 10.08 10.514 10.086 10.554 9.557 10.256 9.608 10.33 10.202 10.108 10.39 9.91 9.795 10.104 10.266 10.232 11.541 10.76 9.954 10.341 10.572 11.175 11.91 10.373 10.306 9.791 10.287 10.936 9.992 9.847 10.264 10.218 10.097 11.206 9.657 10.413 10.955 11.083 10.612 10.678 10.561 10.888 10.444 9.936 10.635 10.443 10.342 10.446 10.338 10.233 10.409 11.009 10.53 10.188 10.767 9.953 10.776 10.359 10.646 11.064 10.45 10.182 10.276 10.297 9.962 11.274 10.758 10.073 10.716 10.797 10.655 10.131 10.217 10.306 9.91 10.756 9.969 10.344 10.426 10.599 10.825 10.592 10.206 11.09 11.047 10.425 10.866 10.42 10.779 11.198 10.34 9.994 9.923 10.179 10.429 10.04 10.532 10.496 10.889 10.539 10.486 10.453 10.178 10.656 10.124 10.466 11.134 11.082 10.819 10.257 10.267 10.179 10.25 10.262 10.283 10.967 10.489 11.412 11.505 10.798 10.685 10.264 10.803 10.656 10.14 10.55 10.891 10.338 10.112 10.168 10.511 10.398 10.578 11.031 10.251 10.823 10.909 10.785 10.845 10.432 10.071 10.458 10.216 10.482 10.754 10.156 10.004 9.978 10.698 11.052 10.997 10.443 10.42 10.063 11.596 9.72 10.19 10.283 10.273 10.607 10.647 10.379 10.473 10.332 10.688 10.44 11.609 10.253 9.975 10.223 10.082 10.621 10.63 10.088 10.321 10.6 10.085 10.345 10.275 10.766 10.832 10.219 10.583 10.582 10.021 10.357 10.766 10.224 10.384 10.082 10.836 10.263 10.324 10.946 9.692 10.254 10.046 9.923 9.714 10.354 10.777 11.793 11.739 10.463 10.176 10.684 10.186 11.162 11.148 10.354 10.806 10.608 10.726 10.12 10.985 10.465 11.48 10.456 10.252 10.443 10.356 10.662 10.637 10.532 10.197 10.565 10.17 10.918 11.361 11.571 11.157 10.577 10.577 10.283 10.092 10.577 10.178 10.425 10.442 10.721 10.687 9.874 10.627 10.631 10.678 10.811 10.565 10.279 10.656 10.213 9.962 10.335 10.16 10.859 10.105 10.357 11.061 10.522 10.319 10.348 9.961 10.038 10.613 10.081 10.476 10.298 10.222 10.745 10.117 10.39 10.416 10.353 10.051 10.715 10.341 10.228 10.179 10.089 10.229 10.174 9.944 10.674 10.536 10.623 10.316 9.912 10.121 10.206 10.02 9.981 10.146 10.153 10.142 10.25 10.278 10.337 10.858 10.607 10.239 10.915 11.161 11.711 10.973 10.734 10.3 10.495 10.483 10.049 10.014 10.521 10.438 10.213 10.118 10.247 10.288 10.119 10.479 10.627 10.161 10.741 10.109 10.44 10.407 10.597 9.932 9.888 10.608 10.263 9.699 9.67 10.415 10.194 10.574 10.994 10.443 10.839 10.701 10.243 10.555 10.579 10.358 10.052 10.272 10.456 10.286 9.877 10.739 9.949 10.327 10.259 11.032 10.212 10.62 10.261 10.248 10.43 10.613 10.425 9.993 9.791 9.631 10.649 10.097 10.582 10.171 10.804 10.837 10.134 10.226 10.307 10.742 10.77 11.47 10.301 10.895 11.046 10.793 9.983 11.008 10.377 9.87 10.689 10.607 11.477 10.542 11.678 10.508 9.993 10.293 10.478 9.875 10.687 10.301 11.094 10.162 10.336 10.18 10.213 10.519 10.837 10.349 10.459 10.583 10.543 10.535 10.56 10.571 10.477 10.631 10.417 10.962 10.434 10.702 10.726 10.635 10.398 10.912 11.068 10.487 10.787 10.604 10.418 10.904 10.51 10.497 10.501 10.842 10.381 10.258 10.275 10.256 10.172 10.482 10.424 10.375 10.467 10.654 10.49 10.474 10.123 11.643 10.589 10.176 11.237 10.352 9.963 9.968 10.019 10.024 9.999 10.648 10.394 10.577 10.72 10.734 10.448 10.02 9.967 10.632 10.461 10.143 9.972 10.171 10.057 11.024 10.626 10.369 10.349 10.53 10.413 10.557 10.404 10.594 10.858 10.535 10.825 10.09 10.308 10.374 10.293 10.318 10.508 10.338 10.317 10.38 9.694 11.314 10.077 10.302 10.235 10.717 9.903 10.072 9.737 10.341 10.195 9.916 10.492 10.559 10.513 10.147 9.994 10.519 10.297 10.029 10.001 10.577 10.131 10.722 10.831 10.553 10.111 11.684 10.58 10.242 10.209 9.916 10.039 11.03 10.899 10.871 10.848 11.07 10.917 10.126 10.069 9.818 10.609 10.027 10.358 10.106 10.692 10.772 10.614 9.977 9.909 10.11 10.312 10.679 9.94 10.1 10.01 10.19 10.123 10.42 10.19 10.065 12.662 10.389 10.428 11.271 9.997 10.744 10.051 11.237 12.085 10.361 10.121 10.6 10.158 10.622 10.611 10.382 11.573 10.518 10.427 10.366 10.482 10.729 9.989 10.482 10.192 10.145 10.161 9.928 10.076 10.381 10.629 10.078 10.36 10.114 10.341 10.716 10.144 10.357 9.855 10.97 10.319 10.108 321.0487705_MZ dTMP Un 1.0 None None None None C10H15N2O8P None None None 12.531 14.609 15.832 14.322 14.294 12.171 11.94 11.991 12.078 12.184 12.223 12.296 12.14 12.235 15.269 14.438 15.696 15.024 15.915 15.097 11.99 11.69 12.092 12.157 11.89 12.353 13.483 15.385 15.311 15.203 15.786 15.667 14.131 14.657 12.498 11.721 11.822 12.641 12.069 12.094 11.973 11.964 11.989 12.158 11.986 11.808 14.14 14.121 12.3 12.616 15.581 14.731 15.078 14.809 12.291 11.821 12.265 12.184 12.188 12.078 12.189 12.146 14.681 14.737 15.083 13.868 14.196 13.041 12.187 11.931 12.049 15.298 15.398 15.41 15.892 15.56 16.372 15.416 12.241 15.491 12.064 13.014 12.599 13.952 13.974 11.768 12.037 14.529 13.355 13.029 12.595 12.409 13.852 14.321 13.748 13.48 14.625 13.926 11.927 12.457 12.997 12.158 12.32 11.902 12.342 12.166 12.012 11.98 11.901 12.068 15.641 13.97 13.686 13.868 14.093 13.248 15.276 11.981 11.981 12.077 11.694 12.189 12.171 11.885 11.967 14.327 13.664 13.929 14.483 13.112 13.008 14.152 14.583 12.287 12.038 12.561 12.089 13.205 14.208 14.534 12.217 11.916 12.213 14.789 12.631 13.083 15.351 16.234 16.788 13.144 14.554 12.758 12.082 12.551 13.326 11.88 12.14 12.01 13.934 14.674 12.062 12.232 11.9 12.127 12.019 12.146 13.154 14.087 14.711 12.196 11.867 12.019 12.1 11.968 15.117 15.167 16.673 14.326 11.778 12.21 14.124 14.108 15.072 14.087 14.019 13.142 16.031 12.166 11.742 12.318 11.957 11.961 15.548 14.775 15.383 15.514 13.94 13.044 12.256 13.115 12.131 12.576 12.014 12.23 12.077 11.984 12.199 11.882 12.168 15.579 12.086 12.158 12.311 12.563 15.408 14.229 14.134 12.229 12.31 12.076 12.405 12.285 13.265 15.029 12.959 12.382 12.09 11.914 12.217 11.92 14.521 14.193 14.513 14.062 14.994 13.05 12.254 12.749 12.499 12.208 14.398 13.992 13.655 13.826 14.559 13.792 12.028 11.638 11.804 11.839 12.146 12.107 12.292 12.079 12.34 13.649 14.473 15.388 14.073 13.006 14.441 15.021 11.796 11.947 11.837 12.328 11.96 15.176 14.492 13.322 13.028 14.796 14.64 16.395 15.264 13.607 11.996 12.184 12.093 11.836 12.144 11.945 14.133 13.106 13.281 12.155 11.88 14.272 14.153 15.035 14.808 15.388 14.52 14.923 15.422 14.42 12.066 12.325 12.832 12.348 13.267 16.001 15.577 15.964 15.135 16.087 16.078 15.435 16.133 14.19 14.434 14.908 13.664 12.065 12.167 11.639 12.115 11.705 12.079 12.145 11.842 12.312 13.859 12.171 11.986 14.051 13.701 12.362 12.575 11.958 12.054 12.374 14.284 14.489 14.81 15.462 11.966 11.997 14.492 14.218 15.107 13.461 14.033 15.024 14.939 11.878 12.114 12.226 12.152 15.817 13.545 14.856 15.535 12.016 12.037 11.733 12.092 11.964 12.679 15.04 15.277 14.176 14.439 14.398 11.564 11.765 15.445 12.086 12.196 12.001 11.71 12.059 12.046 11.777 13.842 14.122 14.899 14.268 14.501 15.785 14.364 11.985 12.272 12.372 11.64 14.867 14.517 14.647 13.085 13.297 12.123 12.177 11.888 11.803 11.673 11.418 11.906 11.643 12.0 12.343 11.888 11.703 13.149 11.893 12.076 12.487 11.697 12.16 12.192 15.262 13.332 13.855 13.911 12.8 13.226 12.179 12.118 12.124 12.939 12.315 12.199 13.646 13.363 14.539 14.214 14.173 12.047 11.98 14.248 13.696 11.912 11.832 11.717 12.023 11.943 12.168 12.133 12.044 12.074 11.846 13.206 13.763 15.116 15.536 12.612 12.267 11.72 13.679 12.617 15.381 15.309 13.662 12.152 12.873 12.821 12.608 13.427 13.717 14.158 12.245 11.947 12.332 12.769 11.984 13.795 14.942 12.214 13.891 14.28 12.48 11.781 11.712 12.286 12.141 11.936 12.099 16.328 12.501 12.109 13.23 12.145 12.267 12.092 11.992 12.089 12.308 12.786 14.593 14.738 12.221 14.808 14.146 13.101 15.441 15.542 12.08 11.878 12.227 12.027 12.295 14.892 14.359 15.349 14.217 13.133 12.344 12.133 15.883 12.125 12.185 15.333 14.8 14.614 14.529 14.713 14.677 14.809 15.711 14.976 13.816 13.79 12.826 14.833 11.734 11.789 11.836 12.45 11.852 11.68 12.073 12.069 14.787 16.149 14.19 14.609 14.372 12.485 11.629 11.844 12.441 11.999 12.475 11.889 14.07 14.471 16.223 16.225 15.629 14.149 15.788 15.232 14.939 11.736 12.28 12.436 12.213 12.892 11.796 12.198 13.022 13.373 11.865 15.888 11.907 11.989 12.409 14.151 15.97 17.387 12.34 12.085 16.342 16.868 11.834 12.194 16.886 15.52 13.204 12.014 16.205 16.33 12.251 12.286 15.153 16.336 12.146 12.018 17.01 16.84 11.92 15.689 12.157 11.981 16.006 16.609 13.81 12.033 12.051 12.247 12.37 11.765 15.985 16.19 14.342 15.424 14.202 12.317 12.088 322.0450008_MZ Cytidine monophosphate Un 1.0 None None None None Cytidine monophosphate, also known as 5'-cytidylic acid and abbreviated CMP, is a nucleotide. It is an ester of phosphoric acid with the nucleoside cytidine. CMP consists of the phosphate group, the pentose sugar ribose, and the nucleobase cytosine. Cytidine monophosphate (CMP) is derived from cytidine triphosphate (CTP) with subsequent loss of two phosphates. The synthesis of the pyrimidines CTP and UTP occurs in the cytoplasm and starts with the formation of carbamoyl phosphate from glutamine and CO2. Next, aspartate undergoes a condensation reaction with carbamoyl-phosphate to form orotic acid. In a subsequent cyclization reaction, the enzyme Aspartate carbamoyltransferase forms N-carbamoyl-aspartate which is converted into dihydroorotic acid by Dihydroorotase. The latter is converted to orotate by Dihydroorotate oxidase. Orotate is covalently linked with a phosphorylated ribosyl unit with Orotate phosphoribosyltransferase (aka "PRPP transferase") catalyzing reaction, yielding orotidine monophosphate (OMP). Orotidine-5-phosphate is decarboxylated by Orotidine-5'-phosphate decarboxylase to form uridine monophosphate (UMP). UMP is phosphorylated by two kinases to uridine triphosphate (UTP) via two sequential reactions with ATP. CTP is subsequently formed by amination of UTP by the catalytic activity of CTP synthetase. Cytosine monophosphate (CMP) and uridine monophosphate (UMP) have been prescribed for the treatment of neuromuscular affections in humans. Patients treated with CMP/UMP recover from altered neurological functions. Additionally, the administration of CMP/UMP appears to favour the entry of glucose in the muscle and CMP/UMP may be important in maintaining the level of hepatic glycogen constant during exercise. [PMID:18663991]. C9H14N3O8P, Cytidine 2'-phosphate None None None 13.361 14.134 14.873 14.097 13.862 13.386 14.285 13.506 13.509 12.865 13.459 13.714 13.642 13.739 14.451 13.923 14.529 14.36 15.036 14.607 13.808 14.849 13.824 13.518 13.74 13.678 13.54 14.799 14.205 14.587 14.649 14.496 14.17 14.27 13.356 13.312 13.6 13.76 13.768 13.576 13.939 14.613 13.969 13.766 14.07 13.775 13.322 13.839 13.718 14.06 14.783 13.914 14.072 14.044 13.764 13.093 14.355 13.598 13.646 13.657 14.046 13.75 13.963 14.286 14.447 13.59 14.12 13.519 13.821 13.672 13.525 14.271 14.749 14.651 14.944 14.73 15.179 14.77 13.688 14.637 13.516 13.355 13.588 14.014 13.758 14.152 12.994 13.921 14.07 14.017 13.62 13.785 13.664 13.837 14.119 13.753 14.242 13.794 14.139 14.06 13.748 13.962 14.313 13.117 13.725 13.564 13.758 13.432 13.918 13.687 14.531 13.629 13.635 14.15 14.151 13.535 14.486 13.932 12.916 13.377 13.207 13.296 13.803 13.37 13.624 13.649 13.453 14.4 14.095 13.703 13.607 13.758 14.472 13.384 13.749 13.401 13.758 12.921 13.546 13.944 13.3 13.418 13.268 14.215 13.654 13.69 14.4 14.951 15.314 13.525 14.117 13.566 13.919 14.028 13.627 13.354 13.618 13.686 13.974 14.052 13.615 13.6 13.992 13.989 13.248 13.885 13.084 13.772 14.032 13.661 12.954 13.499 13.487 13.503 14.397 14.295 15.291 14.649 13.616 13.975 13.309 14.232 14.346 14.149 14.414 13.625 14.898 13.313 13.482 13.405 13.847 13.817 14.463 14.104 14.324 14.609 13.795 13.45 13.77 13.948 13.479 13.742 13.863 13.41 13.545 13.724 14.0 14.251 13.61 14.401 13.755 13.605 14.196 13.758 14.149 13.816 14.078 13.459 14.35 14.105 13.107 13.008 14.103 14.227 14.062 13.908 12.939 12.713 13.347 13.717 13.868 13.698 14.113 14.09 14.228 13.34 13.444 13.56 13.434 13.4 14.194 14.061 13.804 13.888 13.952 14.307 13.593 13.666 14.133 13.834 13.985 13.356 13.285 13.721 14.042 13.56 14.255 14.563 13.981 13.336 13.842 14.351 13.623 13.464 13.418 13.8 14.364 14.025 14.414 14.435 13.419 14.527 14.305 14.832 14.427 13.915 13.245 13.941 13.718 13.265 13.303 13.541 14.398 13.696 13.716 13.534 13.631 13.91 13.77 14.32 14.122 14.663 14.221 14.232 14.753 14.097 13.471 13.894 14.119 13.372 14.299 15.027 14.683 14.809 14.286 15.003 15.16 14.619 14.966 13.875 14.092 14.106 13.706 13.527 13.739 13.9 13.974 13.197 14.042 13.686 13.463 13.996 13.771 13.449 13.561 13.5 13.261 13.632 13.601 12.589 13.356 13.66 13.656 13.92 13.926 14.357 13.639 14.953 14.065 13.987 14.306 13.578 13.747 14.343 14.534 13.605 13.512 13.463 13.627 14.89 13.486 13.935 14.527 13.612 12.694 13.362 13.653 13.487 14.18 14.18 14.431 14.159 14.022 13.91 13.338 13.622 14.686 13.63 13.7 13.571 14.282 13.362 13.238 13.604 14.066 14.238 14.567 13.967 14.044 14.681 13.844 14.068 13.727 13.774 13.53 14.419 14.295 14.443 13.616 13.517 13.976 13.601 13.671 13.732 13.555 13.499 13.983 14.5 13.535 13.623 13.43 13.761 13.751 13.571 13.355 13.523 13.34 13.24 13.525 14.286 16.069 14.11 13.863 14.099 13.954 13.873 13.72 13.738 13.944 13.754 13.811 14.137 13.546 14.266 14.044 14.039 13.178 13.289 13.876 14.019 13.515 13.182 13.739 13.612 13.649 14.045 13.734 13.655 13.991 13.425 13.532 13.757 14.488 14.585 13.475 13.398 13.121 13.49 13.691 14.118 14.448 13.692 13.317 13.539 13.505 15.141 13.854 13.938 14.069 13.947 13.462 14.082 14.152 13.284 13.638 14.155 13.349 13.638 14.061 13.573 13.178 13.714 13.992 13.836 13.65 13.643 15.055 13.812 13.494 13.94 13.806 13.134 13.68 13.689 13.626 13.752 13.361 13.955 14.188 13.698 14.319 13.685 13.528 14.451 14.087 13.582 13.87 13.039 13.782 13.759 14.25 14.233 14.411 13.803 13.936 14.027 13.606 14.702 13.781 14.033 14.706 14.418 14.522 14.336 14.372 14.288 14.234 14.798 14.326 13.661 13.951 14.435 14.25 13.982 13.615 13.458 13.499 13.693 13.616 13.49 13.735 14.081 15.007 14.311 14.366 13.829 13.901 13.594 13.682 13.644 13.401 13.981 13.813 14.154 14.181 15.273 15.397 14.943 13.749 14.869 14.424 14.444 13.35 13.468 13.589 13.675 13.573 13.917 13.542 13.268 14.117 13.771 14.809 13.23 13.66 13.689 16.89 14.653 16.117 13.609 13.275 15.106 15.47 13.644 13.735 15.18 14.452 13.444 13.609 14.874 14.723 13.617 14.062 14.077 15.203 13.962 14.119 15.507 15.424 13.188 14.49 13.669 13.79 15.183 15.308 13.684 13.727 13.563 13.696 13.806 13.619 15.01 14.989 14.346 14.661 14.184 13.691 13.559 323.0279275_MZ Uridine 5'-monophosphate Un 1.0 None None None None 5'-Uridylic acid. A uracil nucleotide containing one phosphate group esterified to the sugar moiety in the 2', 3' or 5' position. Uridine 5'-monophosphate is a nucleotide that is found in RNA. It is an ester of phosphoric acid with the nucleoside uridine. UMP consists of the phosphate group, the pentose sugar ribose, and the nucleobase uracil. (Wikipedia). C9H13N2O9P, Pseudouridine 5'-phosphate, Uridine 2'-phosphate None None None 16.312 15.638 15.532 17.303 16.742 13.43 14.968 16.319 16.111 15.5 17.299 16.446 16.931 16.283 16.523 16.064 16.358 15.483 15.561 16.534 15.579 14.775 16.139 16.317 16.656 17.0 15.363 16.556 15.693 15.569 16.296 15.592 16.235 16.297 15.676 16.008 16.123 15.476 16.143 15.896 16.353 14.966 15.882 16.247 16.16 15.462 15.553 15.553 16.932 17.136 15.72 16.088 15.509 16.153 15.997 15.615 16.498 15.676 14.982 15.698 16.622 16.755 15.991 16.753 16.769 16.291 16.723 16.06 16.373 14.721 15.046 16.002 15.99 15.335 15.568 16.231 15.132 15.435 15.341 16.109 14.095 16.335 15.634 15.488 15.129 15.153 14.895 15.85 16.306 16.365 15.781 15.763 16.126 16.166 16.48 15.815 16.558 15.594 16.922 16.227 16.652 16.105 14.441 14.177 16.447 15.73 16.216 16.326 16.283 16.529 15.656 15.733 15.977 16.288 17.075 16.31 14.489 13.932 14.729 15.072 15.916 16.138 15.868 15.651 16.108 13.565 13.668 14.885 15.663 15.808 17.032 16.425 15.297 14.934 16.178 15.678 16.251 12.864 13.201 15.889 15.554 16.605 14.654 15.868 16.231 15.985 16.08 16.076 15.575 15.992 16.191 15.685 16.644 16.67 15.935 14.072 16.28 16.696 16.592 16.586 14.911 15.91 16.576 16.47 15.694 16.542 16.012 15.62 15.317 15.972 14.581 15.581 15.757 15.406 16.322 16.269 13.853 16.04 15.531 16.352 14.848 14.299 15.867 15.702 16.736 16.016 15.882 15.756 15.682 15.888 15.915 16.186 16.659 16.614 15.63 15.989 16.295 15.917 16.443 16.615 15.431 16.37 15.49 15.284 16.137 15.954 16.597 15.591 16.046 15.533 15.963 15.727 15.35 16.734 16.377 16.149 16.561 14.684 16.709 16.918 13.76 13.582 16.338 16.994 17.076 17.001 13.629 13.568 15.783 15.035 14.669 15.237 15.381 15.299 16.453 15.762 16.171 16.112 15.413 16.313 15.759 16.307 16.528 16.348 16.583 16.786 14.986 15.966 15.925 16.135 15.429 16.234 16.176 16.122 16.702 15.353 16.658 15.735 15.422 16.095 15.76 15.544 15.276 15.646 15.559 16.137 15.47 13.448 16.746 17.637 15.526 16.544 16.866 16.157 15.68 14.663 14.111 17.166 16.565 15.922 16.171 16.052 14.767 15.366 17.06 16.572 16.343 15.255 15.388 16.133 15.393 15.324 15.632 15.36 15.877 15.811 16.052 16.831 16.681 16.342 14.5 14.503 14.314 16.485 16.225 15.873 15.808 16.956 15.935 14.543 16.906 15.701 16.774 15.96 16.142 16.201 16.128 14.941 16.314 15.852 16.584 16.937 16.046 16.219 16.557 16.416 16.365 16.846 16.053 15.309 15.547 15.999 15.719 15.723 15.779 15.993 15.793 14.672 16.111 15.449 15.453 16.264 16.351 15.512 15.875 15.3 15.261 16.158 16.225 16.205 15.402 15.251 15.456 15.677 15.894 16.23 16.037 16.057 17.495 16.11 15.696 16.078 15.83 16.6 15.897 16.32 15.875 15.067 16.626 16.401 14.382 15.863 15.7 16.148 16.456 14.825 15.613 16.085 16.103 15.816 15.613 15.284 16.81 15.111 15.34 16.393 15.927 15.891 16.056 15.966 16.588 16.083 15.729 16.196 15.636 15.884 15.852 15.195 15.963 16.199 15.698 15.887 15.455 16.247 15.63 16.303 14.849 15.541 15.848 16.227 16.282 16.478 15.786 16.934 16.789 16.627 14.683 15.855 15.665 14.58 15.8 16.796 15.684 16.207 16.553 16.287 16.107 15.909 15.545 16.484 16.3 15.62 16.283 15.403 16.086 16.572 16.393 16.256 16.582 16.171 17.058 15.59 15.615 16.095 15.144 15.957 15.832 16.737 16.274 15.018 15.494 15.116 14.952 16.402 15.67 15.517 17.024 16.184 17.019 16.239 15.56 15.544 15.036 16.162 15.742 16.777 15.277 15.961 16.461 15.233 15.816 15.526 14.576 14.304 16.474 16.543 16.089 16.665 15.746 16.437 15.898 15.571 15.438 15.322 16.444 16.634 15.487 15.101 15.384 15.873 15.806 15.362 15.635 14.216 13.928 15.601 15.59 15.554 15.845 15.911 15.348 16.263 15.807 14.307 15.443 16.86 15.697 15.952 15.907 16.16 16.041 15.91 16.092 15.839 15.646 15.596 15.473 15.67 15.616 15.669 16.449 15.211 16.021 15.949 15.676 15.763 15.943 15.577 14.424 16.045 16.032 13.708 15.627 16.811 16.913 16.384 16.596 15.865 15.689 16.05 15.603 16.241 16.599 16.298 15.947 15.835 16.185 15.936 16.064 15.954 15.465 15.9 16.001 16.087 15.362 16.032 15.68 15.737 16.046 15.878 17.238 15.537 14.608 15.622 16.39 16.16 16.494 16.152 15.823 15.42 16.036 16.631 16.177 15.354 16.189 15.925 15.669 16.207 15.801 16.392 16.071 16.151 16.516 15.677 16.976 17.206 17.156 15.442 15.123 15.49 15.623 16.188 16.361 15.934 16.334 15.769 15.623 15.613 16.072 15.897 15.978 15.899 15.972 16.629 16.616 15.598 16.077 15.646 324.0927807_MZ N-Glycolylneuraminic acid Un 1.0 None None None None N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia). C11H19NO10 None None None 14.055 13.899 13.847 14.399 13.932 14.526 14.92 13.871 14.903 14.023 14.449 13.934 14.622 14.865 13.299 13.531 13.757 13.149 13.449 13.679 13.496 13.645 13.553 13.896 13.219 13.564 13.388 13.737 14.284 14.118 14.003 13.842 13.957 14.007 13.337 13.243 13.764 14.104 13.48 13.643 13.586 13.131 14.177 13.69 14.078 14.003 12.428 13.545 13.554 13.582 13.286 13.105 13.347 13.771 13.648 13.118 13.559 13.711 13.512 13.585 13.581 13.528 13.336 12.977 13.112 13.125 13.468 13.638 13.532 13.466 12.969 13.002 14.003 13.555 14.076 13.291 13.36 13.519 13.343 13.27 13.785 12.843 13.27 14.021 13.466 13.024 13.278 12.973 13.579 13.559 13.37 13.542 13.145 13.567 13.387 13.721 13.756 13.939 13.814 13.458 13.328 13.65 13.24 13.594 13.676 13.212 13.679 13.627 13.86 13.867 14.082 13.7 13.601 13.786 13.835 13.179 13.636 13.776 13.313 13.733 13.359 13.549 13.639 13.625 13.803 13.077 13.086 13.419 13.458 13.339 13.305 13.452 13.429 13.728 13.771 12.967 14.233 13.107 13.4 13.284 13.291 13.664 13.186 13.766 13.517 13.532 13.47 13.631 13.882 13.857 13.593 13.206 14.227 14.0 13.55 13.672 13.883 13.692 14.638 14.201 14.005 14.545 14.952 13.927 14.692 14.711 13.477 13.207 13.377 13.11 13.538 13.434 13.597 13.46 14.717 14.39 14.681 14.425 14.069 14.684 14.348 14.719 14.407 11.385 14.196 13.914 11.735 14.991 14.465 14.578 14.674 14.86 13.697 14.011 13.653 14.195 14.049 14.139 13.937 13.954 14.575 13.939 14.935 15.149 14.585 14.478 15.099 14.637 14.723 14.085 14.375 13.989 13.119 13.822 14.106 14.707 14.624 15.082 14.597 14.622 13.523 13.338 14.488 13.942 14.383 15.041 14.286 14.185 14.254 14.454 14.651 14.842 14.084 13.959 13.949 14.56 13.916 14.323 14.364 13.879 14.053 14.345 13.957 13.793 13.756 14.085 14.401 13.507 13.373 14.602 13.762 13.926 13.997 14.214 14.261 13.855 13.32 12.905 12.857 13.387 13.612 13.365 13.38 13.337 13.255 13.516 13.804 12.853 13.635 13.451 13.094 13.484 13.681 13.615 13.661 13.696 13.484 13.645 13.742 13.138 13.189 12.854 13.691 13.961 13.906 13.677 13.998 13.638 13.582 13.899 14.048 13.869 13.523 13.839 13.85 13.922 14.348 14.191 14.067 13.924 13.295 13.299 13.194 13.875 14.234 13.046 13.773 13.856 14.205 13.863 14.024 13.664 13.509 14.333 13.914 13.792 13.774 13.96 13.587 13.654 13.507 13.879 13.218 13.325 13.419 13.381 13.349 13.814 13.697 12.671 13.716 14.169 13.511 13.604 13.227 13.445 13.643 13.685 13.052 13.059 13.033 13.035 13.079 13.496 13.631 13.239 13.649 13.204 13.388 13.31 13.447 13.57 13.27 13.419 13.423 13.394 13.637 13.354 12.284 12.973 13.628 13.496 13.078 13.579 13.873 14.017 13.594 13.566 13.404 13.421 13.962 13.131 13.274 13.597 14.088 14.016 13.866 14.985 14.374 14.502 13.766 14.132 14.33 13.79 13.499 13.582 14.163 13.738 13.93 13.687 14.015 13.523 15.519 13.77 13.958 13.914 14.662 13.675 14.163 14.161 13.892 14.23 13.367 13.774 14.053 13.349 13.577 14.146 14.115 14.189 13.681 13.933 13.6 14.347 14.234 13.945 13.956 14.043 13.387 14.128 14.383 14.558 13.862 13.809 13.666 13.599 13.722 13.791 14.062 14.039 14.272 13.914 14.173 14.033 14.142 14.189 12.9 13.18 13.603 13.517 13.874 13.858 13.905 14.081 13.971 13.898 13.795 12.997 13.344 13.696 14.252 13.384 12.946 13.309 13.141 13.138 13.54 13.354 13.106 13.631 13.628 14.067 13.117 13.339 13.893 13.675 13.655 14.164 15.071 13.873 13.615 14.149 13.896 14.018 14.044 14.221 13.909 13.936 14.007 14.218 14.878 14.32 14.166 14.003 13.956 14.256 13.937 13.141 13.929 13.78 13.631 13.776 14.016 14.217 13.28 14.342 14.493 14.288 14.07 14.233 13.246 13.305 13.224 12.804 13.671 13.683 13.965 13.538 13.902 13.941 14.4 14.09 15.54 14.291 14.641 14.482 13.897 13.741 14.323 13.973 14.4 14.49 14.31 14.392 14.312 14.102 14.18 14.753 14.501 14.13 14.678 14.589 14.159 16.186 14.042 13.838 14.043 13.917 14.201 13.849 13.965 14.387 13.624 13.518 13.213 13.457 13.094 13.375 13.36 13.294 13.061 13.094 13.18 13.93 13.69 13.776 13.612 13.01 13.455 13.352 15.245 13.877 14.018 13.563 13.91 13.759 13.878 13.189 13.379 13.431 13.287 13.415 13.533 13.962 14.07 12.912 13.231 13.54 13.94 15.231 13.685 13.959 13.72 13.821 14.441 13.735 13.865 13.562 13.599 14.197 13.513 13.346 13.599 13.648 13.607 14.102 14.938 14.32 14.633 13.705 13.678 13.84 13.943 13.435 13.751 13.344 14.029 14.065 327.0505349_MZ 2,3-Epoxyaflatoxin B1 Un 1.0 None None None None C17H12O7 None None None 14.481 14.89 14.968 14.769 14.669 14.822 14.957 14.473 14.537 14.643 15.054 14.982 15.121 15.224 14.744 14.794 14.996 14.895 14.866 15.099 14.646 14.493 14.787 14.658 15.312 15.345 14.781 14.38 15.218 15.107 15.202 15.028 15.205 15.16 15.01 14.489 14.859 14.83 14.96 14.742 14.957 14.782 15.447 14.896 15.248 15.227 14.264 14.977 14.745 14.642 15.013 14.794 14.52 15.009 14.755 14.147 14.477 15.352 15.758 15.28 14.511 15.116 14.662 15.02 14.853 14.574 14.914 14.984 15.179 15.024 15.134 14.67 14.992 14.89 14.795 15.129 15.124 15.153 14.738 14.986 14.686 14.399 14.8 15.068 14.683 14.948 14.71 14.819 14.648 14.587 15.093 14.92 14.748 14.795 14.749 15.006 15.573 15.054 14.937 15.083 14.573 14.961 15.217 14.158 14.899 14.847 15.028 14.536 15.013 15.055 14.958 14.607 14.516 14.613 14.193 14.378 14.826 13.847 14.767 15.226 14.198 14.353 15.422 14.889 14.808 12.954 13.366 14.834 14.83 14.399 14.657 14.947 15.329 14.863 14.572 14.505 15.343 13.079 13.58 14.745 15.013 14.435 14.925 14.964 14.898 14.787 15.033 15.381 15.505 14.561 15.305 14.949 15.525 15.073 15.176 14.886 15.262 14.996 14.849 14.85 14.936 14.822 14.899 14.923 14.564 14.852 14.888 14.811 14.928 14.853 15.132 14.761 14.93 14.749 15.21 14.814 14.842 14.995 15.04 15.021 14.714 14.681 15.122 14.859 14.861 14.371 14.837 14.836 14.752 14.536 14.764 14.889 15.079 15.001 14.549 14.517 15.083 15.028 14.199 14.66 15.076 14.537 14.906 15.117 14.99 14.603 14.92 15.209 14.746 14.733 14.916 14.851 14.725 14.79 14.709 14.939 14.616 14.425 14.976 14.653 12.477 13.025 15.177 15.256 14.691 14.785 13.631 13.592 14.467 14.531 14.557 14.688 14.996 14.982 14.855 14.877 14.625 14.88 15.253 14.839 14.991 14.839 14.53 14.676 14.801 14.637 14.574 14.916 15.071 15.215 14.919 14.825 14.774 15.368 15.03 15.065 14.859 14.991 14.547 14.937 14.869 14.683 14.508 14.765 14.897 14.351 15.058 15.039 14.514 15.103 14.983 14.632 14.281 15.215 15.042 14.497 14.934 15.037 14.827 14.757 14.56 15.112 14.855 14.595 14.668 15.27 15.556 15.115 15.267 15.402 15.165 15.196 15.115 14.712 14.739 15.145 15.084 15.158 14.975 14.836 14.676 15.22 15.234 15.264 15.237 14.907 15.145 14.853 15.48 15.019 14.766 14.9 14.653 14.869 15.026 15.048 15.044 15.274 14.805 15.058 14.63 15.167 14.731 14.906 14.772 14.775 14.52 14.963 15.045 14.464 15.274 14.825 14.994 15.313 14.981 14.954 15.2 14.476 14.79 15.531 15.584 14.286 14.296 14.954 15.06 15.044 14.92 14.811 15.096 14.435 14.385 14.648 14.55 14.895 14.499 14.962 15.087 15.111 14.932 14.389 14.816 14.708 14.778 15.088 15.44 14.911 14.744 14.669 14.719 14.675 14.696 14.687 14.857 14.641 14.615 15.046 15.113 15.703 15.13 15.065 14.807 14.799 15.062 14.832 14.636 14.87 14.958 14.935 14.566 14.593 14.649 14.18 14.927 14.622 14.486 14.95 15.072 14.562 14.951 14.756 14.718 15.151 14.982 14.201 14.575 14.633 14.838 15.051 15.191 15.333 14.574 14.94 15.06 14.653 14.945 15.103 15.372 14.789 14.946 15.145 15.14 14.682 15.033 14.241 14.814 14.615 14.271 14.455 15.153 14.752 15.201 15.066 14.508 14.698 14.892 15.071 14.723 14.529 14.737 14.645 14.352 14.867 14.897 15.058 14.984 15.341 15.025 14.512 14.883 15.16 15.314 14.952 14.965 14.93 14.652 14.64 14.216 14.733 14.534 14.401 14.434 14.726 14.365 14.775 14.57 14.634 15.483 14.07 14.912 14.936 14.261 14.493 14.829 15.093 14.648 14.86 14.783 14.619 14.633 14.895 15.074 14.49 15.29 14.679 14.942 15.046 14.725 14.916 15.289 15.294 15.087 14.687 14.878 15.346 14.729 14.438 15.19 14.819 15.06 15.343 15.05 15.03 15.057 14.336 14.754 14.664 15.359 14.964 15.222 14.802 15.101 15.265 14.716 15.025 15.105 15.379 15.205 14.85 15.22 14.742 14.901 14.903 14.815 15.206 15.163 14.746 15.138 15.373 15.195 15.223 15.188 14.059 14.928 15.288 14.839 14.933 14.676 14.615 14.778 14.807 15.089 15.102 15.216 15.139 15.164 14.975 14.943 14.915 15.015 15.043 14.645 14.784 14.787 15.375 15.014 15.166 15.45 15.355 15.286 14.897 14.93 15.046 15.258 15.193 15.121 14.771 13.521 14.923 15.294 15.121 14.961 15.129 15.258 14.885 15.251 14.698 14.708 14.893 15.125 14.896 14.599 14.678 14.678 15.0 14.851 14.627 14.384 15.038 14.716 15.009 15.081 15.502 15.184 14.981 14.996 15.535 15.275 15.316 15.291 15.14 15.167 14.966 14.971 14.591 14.676 14.937 15.458 15.216 327.2327102_MZ Docosahexaenoic acid Un 1.0 None None None None Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). C22H32O2 None None None 17.923 17.238 16.226 15.841 16.385 18.936 17.904 19.58 17.316 16.569 15.914 16.665 15.677 16.691 16.255 16.868 16.179 17.287 16.783 15.947 16.438 16.68 18.194 15.328 16.878 15.26 16.368 16.951 15.494 15.515 15.067 15.25 15.775 15.761 15.727 18.206 16.884 15.139 16.611 17.901 17.614 18.521 16.164 16.06 15.092 15.924 18.031 14.832 14.664 15.905 15.985 15.605 15.597 14.481 16.927 18.42 17.664 17.084 16.448 17.166 17.813 16.476 15.45 16.561 16.719 16.676 16.377 16.398 15.613 17.666 18.337 15.994 15.34 17.262 16.013 17.345 17.628 16.459 17.131 15.55 17.296 15.162 14.842 16.101 18.363 16.709 15.9 16.841 17.889 17.831 14.42 15.46 16.567 16.483 16.752 16.109 16.948 16.627 16.859 17.518 16.499 16.021 16.647 18.411 16.535 17.596 16.41 17.297 17.743 16.683 15.442 15.928 17.069 17.176 16.849 17.443 16.975 18.682 17.955 17.163 17.232 16.714 17.518 16.153 16.643 18.431 19.049 18.904 16.029 16.022 16.776 14.96 15.913 17.035 17.615 17.059 17.834 19.407 18.858 17.223 15.873 17.664 17.215 16.018 16.619 16.668 16.064 14.372 16.368 16.937 16.706 17.178 16.866 16.369 17.335 17.124 16.718 17.019 17.49 16.76 16.829 16.159 16.471 16.443 16.536 16.468 14.954 17.34 17.819 16.699 16.481 16.524 16.408 18.895 15.597 17.129 15.435 15.474 16.846 16.402 15.712 16.193 16.388 16.855 15.75 18.6 16.25 16.173 16.525 16.485 16.071 16.278 15.341 17.374 16.796 15.981 15.871 16.127 17.744 17.248 15.842 17.6 17.964 15.508 16.512 17.211 15.691 16.103 16.373 16.643 15.889 16.367 17.912 16.159 17.168 16.599 15.867 15.82 16.771 17.44 18.43 18.38 15.582 16.432 17.874 15.766 18.823 19.154 16.351 18.148 18.102 17.798 15.551 17.19 16.659 18.876 17.127 16.392 17.02 16.604 16.523 17.438 16.907 16.18 17.337 17.104 17.774 17.214 16.925 17.393 16.763 17.153 16.459 16.405 17.083 14.444 16.341 17.359 16.867 16.912 15.386 17.304 16.619 17.752 17.471 18.354 16.942 16.314 17.31 14.873 16.151 16.203 18.455 16.113 16.346 18.241 17.541 17.656 16.377 16.515 16.898 17.016 16.667 16.752 16.066 15.972 16.933 15.311 16.261 16.837 16.541 15.848 17.12 16.646 16.214 16.448 17.301 15.609 16.453 16.613 16.491 16.735 16.931 16.485 15.931 16.285 15.825 15.525 15.114 16.226 16.263 17.069 16.855 16.516 17.178 16.861 16.711 16.699 17.65 17.668 18.627 17.122 17.058 16.997 17.01 17.159 16.345 16.311 17.08 16.851 15.929 15.684 16.743 16.493 16.081 15.83 17.72 17.519 16.985 15.766 16.779 17.589 17.317 16.396 14.917 17.034 16.34 16.023 15.99 17.42 16.725 17.092 17.944 16.255 17.711 17.309 16.459 18.007 16.453 16.585 16.07 16.373 16.689 15.076 14.283 17.673 16.045 16.652 16.486 17.363 15.258 17.131 16.478 16.294 16.71 17.106 16.526 15.028 15.758 14.618 17.1 17.212 16.936 15.702 17.341 16.827 15.878 16.416 17.11 17.462 17.496 18.449 15.716 17.442 17.535 17.539 14.717 17.703 16.18 16.231 17.462 16.483 17.774 17.393 18.716 17.458 16.413 16.887 17.262 14.54 17.618 16.469 17.798 15.055 16.27 16.689 16.651 16.894 16.656 17.212 16.677 17.016 16.705 18.03 16.911 17.46 17.812 17.901 16.704 17.691 16.072 17.252 16.813 17.155 16.812 17.311 17.752 17.159 16.847 16.956 15.567 16.518 16.804 16.675 17.517 17.138 16.731 15.837 14.631 16.766 16.549 17.454 16.635 16.962 16.838 17.631 17.348 16.209 16.618 18.21 18.022 17.271 17.531 16.688 14.768 14.24 16.52 17.055 15.929 16.686 17.209 17.199 17.66 16.996 17.001 15.954 15.496 17.103 15.583 16.674 15.4 17.954 15.787 17.104 17.603 17.44 17.705 16.239 15.622 16.641 16.438 17.015 17.414 16.635 16.918 16.334 16.274 16.874 17.291 16.798 17.091 16.767 15.094 17.782 15.445 18.178 15.761 15.577 16.59 16.822 15.266 15.222 15.596 16.501 15.908 15.088 17.059 17.082 16.766 16.396 15.388 16.875 16.388 15.896 15.8 16.23 16.391 16.625 17.287 17.534 15.604 18.424 16.529 16.06 15.899 16.425 15.622 17.494 17.205 17.116 17.283 16.141 17.118 15.13 16.003 15.6 16.204 16.06 16.429 15.637 17.439 17.336 16.64 15.116 15.065 15.497 15.839 16.703 15.77 16.411 15.61 16.035 15.71 15.424 16.267 15.402 18.881 16.032 15.246 18.368 15.943 17.642 15.546 18.395 18.113 16.558 16.893 17.029 14.364 15.773 17.27 16.47 17.847 16.482 15.005 16.735 17.003 16.838 15.248 16.189 15.06 15.573 16.102 15.303 15.523 16.452 16.347 15.185 16.025 16.258 16.448 16.585 15.993 15.311 15.279 16.75 16.687 15.726 328.0483929_MZ Cyclic AMP Un 1.0 None None None None Cyclic AMP is an adenine nucleotide containing one phosphate group which is esterified to both the 3'- and 5'-positions of the sugar moiety. It is a second messenger and a key intracellular regulator, functioning as a mediator of activity for a number of hormones, including epinephrine, glucagon, and ACTH. cAMP is synthesized from ATP by adenylate cyclase. Adenylate cyclase is located at the cell membranes. Adenylate cyclase is activated by the hormones glucagon and adrenaline and by G protein. Liver adenylate cyclase responds more strongly to glucagon, and muscle adenylate cyclase responds more strongly to adrenaline. cAMP decomposition into AMP is catalyzed by the enzyme phosphodiesterase. C10H12N5O6P, Adenosine 2',3'-cyclic phosphate None None None 13.511 14.175 13.631 13.728 13.373 13.799 14.28 13.484 14.115 13.396 13.745 13.697 13.978 13.772 13.646 13.751 13.696 13.59 13.633 13.473 13.736 13.375 13.695 13.636 13.661 13.855 13.381 14.305 13.82 13.889 13.853 13.729 13.904 13.804 13.591 13.446 14.011 14.758 13.86 13.499 13.715 13.666 14.354 14.327 13.832 13.878 12.989 13.964 13.402 13.339 13.619 13.364 13.435 13.784 13.896 13.372 13.805 14.194 14.12 14.445 13.604 13.809 13.916 13.837 13.706 13.503 13.766 14.064 14.212 14.026 13.598 13.329 13.924 13.611 14.478 13.817 13.955 13.516 13.811 13.353 13.673 13.23 13.565 13.829 13.34 13.932 13.694 13.499 13.52 13.582 13.825 13.656 13.753 14.09 13.857 13.9 13.866 13.863 13.681 14.085 13.834 14.701 14.113 12.947 13.883 14.26 14.43 13.297 13.6 14.079 13.915 13.75 13.71 13.493 13.916 13.41 13.459 12.97 13.379 13.773 13.435 13.599 13.801 13.71 13.623 12.311 12.385 15.948 13.477 13.372 13.546 13.498 13.524 13.794 13.444 13.274 14.088 12.113 12.347 13.982 13.559 14.168 13.71 14.416 13.549 13.199 14.062 13.828 14.102 13.706 14.042 13.698 14.296 14.343 13.731 13.687 13.715 13.805 13.826 13.644 13.895 13.873 14.1 13.964 13.656 13.652 13.201 13.464 13.6 13.573 14.05 13.646 13.99 13.779 13.708 13.73 13.395 13.875 14.018 13.771 13.415 13.363 13.761 13.383 13.367 13.265 13.8 14.084 13.818 13.901 13.702 13.839 14.021 14.094 13.647 13.568 13.557 13.955 13.032 13.328 14.609 13.74 13.97 13.955 14.27 13.799 14.097 13.905 14.064 13.459 13.923 13.709 13.879 13.826 13.751 13.967 13.563 14.292 14.082 13.912 12.28 12.514 13.914 13.796 13.484 13.884 12.522 12.45 13.58 13.691 12.91 13.263 13.946 13.762 13.988 14.39 13.581 13.839 14.088 13.847 13.698 13.748 13.709 13.698 13.671 14.06 14.224 14.036 13.939 13.878 13.632 13.746 13.573 14.059 14.316 15.506 13.645 14.017 13.456 13.839 13.882 13.643 14.61 13.726 13.551 13.716 14.01 13.936 14.353 14.087 13.822 13.942 14.109 13.832 13.339 13.57 14.538 14.188 13.972 13.724 13.608 13.836 13.794 13.406 13.615 14.011 14.07 13.635 13.808 13.948 14.0 13.815 13.913 13.888 13.489 13.807 14.032 14.151 13.901 13.937 13.617 13.996 13.844 13.782 14.281 13.699 13.916 13.963 13.954 13.855 14.218 13.547 13.546 13.986 13.933 13.765 13.818 13.52 13.706 13.688 13.339 13.65 14.036 13.788 13.762 13.835 13.545 14.379 14.141 13.371 13.96 14.141 13.963 14.045 13.564 13.934 13.621 13.701 13.552 14.224 14.065 13.849 13.72 13.919 13.879 13.93 14.398 13.461 14.006 13.841 13.485 13.647 13.452 14.053 13.825 13.76 13.707 13.924 13.217 13.516 13.695 14.086 13.791 13.903 14.342 13.814 13.689 13.921 13.99 13.805 13.991 14.004 13.865 13.736 14.194 14.006 14.134 13.942 13.886 13.871 13.637 14.062 13.892 13.516 13.619 13.825 13.841 13.862 13.915 13.75 13.417 12.924 14.317 13.818 14.012 13.923 14.382 13.969 13.85 14.091 13.567 14.405 13.862 13.363 13.508 13.599 13.588 13.732 13.922 13.976 13.148 13.62 13.652 13.648 13.578 14.075 14.173 13.575 13.734 14.243 14.086 13.904 13.944 13.912 13.674 13.57 13.581 13.686 13.7 13.484 14.186 14.041 13.68 13.606 13.636 13.696 13.544 13.514 13.475 13.518 13.554 13.541 13.847 13.858 13.693 13.961 13.756 13.521 13.598 13.905 14.234 13.839 13.559 13.701 13.579 13.292 13.686 13.467 13.462 13.267 13.329 13.665 13.233 13.725 13.489 14.119 14.157 13.219 14.229 13.487 13.491 13.761 13.597 13.539 13.562 13.767 13.792 13.503 13.347 13.561 14.13 14.194 13.719 14.058 13.656 13.86 13.491 13.237 13.881 13.972 14.201 13.769 14.057 13.779 13.192 13.818 13.998 13.66 13.822 14.058 14.212 13.882 13.346 13.519 13.734 13.762 14.04 14.06 14.078 13.957 13.984 13.781 14.204 13.925 13.907 13.911 13.917 13.749 13.591 13.646 13.834 13.683 13.638 14.133 13.878 13.721 13.892 14.028 13.598 13.988 14.029 12.811 13.705 13.756 13.834 13.607 13.326 14.077 14.227 14.055 13.948 14.414 13.853 13.935 13.825 13.928 13.661 13.477 13.783 13.893 13.396 13.45 13.726 14.157 13.72 14.201 13.971 14.284 14.029 13.563 13.771 13.766 13.657 13.69 13.868 13.529 12.667 13.446 14.132 14.115 13.88 13.658 13.948 14.495 14.255 13.647 13.41 13.664 13.62 13.823 13.778 14.729 14.248 13.642 13.469 14.149 14.354 13.847 13.505 13.422 13.912 13.887 14.3 13.536 13.489 14.218 14.483 14.001 14.339 14.201 14.122 13.651 13.757 13.492 13.785 13.732 14.259 13.993 331.0441463_MZ dIMP Un 1.0 None None None None C10H13N4O7P None None None 11.499 11.793 11.779 11.705 11.981 12.377 12.273 12.003 11.63 11.65 11.428 12.119 12.034 12.016 12.293 12.279 11.774 11.935 11.676 11.936 12.265 12.438 12.187 11.35 11.723 11.666 11.576 12.253 11.785 11.478 11.504 11.387 11.404 11.295 11.611 11.578 11.627 12.171 11.55 12.084 11.572 12.474 11.379 12.049 11.34 11.63 11.149 12.065 11.888 11.757 11.668 11.637 11.374 11.263 11.487 12.09 11.993 12.224 12.796 11.977 12.132 11.283 11.485 11.98 11.827 11.766 11.985 11.874 11.496 12.481 12.22 11.532 11.387 11.417 11.875 11.718 11.527 11.464 11.428 11.41 12.821 11.9 11.907 11.91 11.713 11.718 11.671 11.834 12.064 12.087 11.829 11.844 11.788 11.475 11.452 11.768 11.514 11.331 11.652 11.814 12.224 11.575 12.966 12.32 11.501 11.339 11.274 12.192 11.717 11.897 11.451 11.222 12.051 11.618 12.254 12.039 12.049 12.363 11.787 12.665 11.565 11.718 12.507 12.058 11.915 11.511 11.456 11.815 11.331 11.713 11.704 11.245 12.396 12.111 11.999 12.127 11.236 11.401 11.375 11.579 11.501 12.028 11.715 11.822 11.793 11.737 11.847 11.591 12.05 12.035 11.793 11.952 11.735 12.14 11.76 12.199 12.091 11.828 11.707 11.966 11.98 12.044 11.436 11.401 11.823 11.741 12.009 11.949 11.604 11.746 11.856 12.22 12.172 13.018 11.851 11.925 11.773 12.171 11.874 11.97 12.082 12.264 12.035 11.895 12.672 11.876 11.595 11.712 11.739 12.268 11.828 11.617 11.865 12.191 11.707 11.497 11.816 12.007 11.781 11.727 11.634 12.059 11.823 11.99 11.843 11.579 11.793 12.139 12.031 11.509 11.94 11.974 11.841 11.441 11.672 11.627 11.391 12.445 11.617 11.641 11.498 11.557 12.028 11.631 11.727 12.057 11.436 11.437 11.599 12.068 11.712 11.687 12.108 11.762 11.506 11.824 11.731 11.607 11.901 11.567 11.76 12.046 11.835 11.66 11.602 12.111 12.117 11.778 11.871 12.107 12.325 12.178 11.812 11.827 12.223 11.324 11.731 12.578 11.915 12.097 11.885 11.732 11.856 11.469 11.793 11.641 12.196 12.239 12.181 11.681 11.766 12.256 12.369 11.463 12.667 12.043 13.003 11.913 11.545 12.024 11.766 11.563 12.047 12.353 12.011 11.994 11.914 12.08 11.853 11.95 12.214 11.856 11.415 12.125 11.682 12.164 11.615 11.76 11.757 11.871 12.638 12.148 12.243 11.838 11.557 11.748 11.762 11.533 11.391 12.015 11.919 12.236 12.012 11.712 11.583 12.014 11.937 12.269 12.298 12.227 11.968 12.34 11.923 11.824 11.631 11.721 11.571 11.573 12.071 11.799 12.032 11.83 11.857 11.686 11.377 11.107 12.629 12.735 11.69 11.931 12.108 11.762 11.638 11.639 11.759 11.884 11.866 11.657 11.857 11.905 11.521 11.696 11.667 11.797 11.59 11.526 11.832 11.757 11.907 12.104 11.925 11.482 11.689 11.859 11.433 12.037 11.798 12.383 11.46 11.724 12.258 11.712 11.732 11.972 12.603 12.032 11.961 11.663 11.369 11.664 11.933 12.24 11.818 12.195 11.744 11.903 11.769 11.902 11.833 11.862 12.084 11.768 12.173 11.706 11.966 11.725 12.361 12.148 12.194 11.854 11.922 11.728 11.703 12.235 11.878 11.76 12.005 11.784 11.915 11.55 12.479 11.881 11.715 12.0 11.63 11.87 12.41 12.44 12.059 12.678 11.921 11.474 11.98 11.879 11.901 11.69 11.755 11.753 12.175 11.861 11.921 11.507 11.521 12.221 11.706 11.753 11.611 11.362 11.789 11.642 11.295 11.805 11.545 11.421 12.163 11.462 12.033 11.32 12.012 11.288 11.212 12.224 12.237 11.838 12.022 13.046 12.285 12.02 11.681 12.339 12.555 12.035 12.469 11.83 11.795 11.968 11.878 11.691 11.605 11.865 11.99 11.804 12.344 12.986 11.761 12.068 11.789 11.927 12.051 12.166 11.914 12.118 12.176 12.052 11.832 11.792 11.62 12.091 11.843 11.82 11.723 12.01 11.867 11.952 11.571 11.722 11.846 11.785 12.087 12.106 11.503 11.526 11.473 11.979 11.585 11.631 11.494 11.837 11.662 11.73 11.83 11.781 11.871 11.846 11.873 12.538 11.629 12.008 11.653 11.793 11.922 12.11 12.04 11.9 11.738 11.726 11.774 11.626 11.734 11.933 11.591 12.175 11.697 12.127 12.104 12.056 12.427 11.806 11.525 11.372 12.465 11.654 11.633 11.924 11.934 11.658 11.426 11.629 11.814 12.114 11.961 11.895 11.529 11.462 11.436 11.817 11.937 11.781 11.843 12.203 11.85 12.244 11.976 11.704 11.783 11.43 12.667 11.517 11.316 11.668 11.14 11.274 11.615 11.693 11.404 11.726 11.868 12.087 11.664 11.424 11.259 11.617 12.204 11.954 11.203 11.489 11.992 11.942 12.263 11.592 11.582 12.114 11.958 11.744 11.512 12.045 11.639 11.633 11.709 11.729 11.717 11.542 11.788 11.854 11.731 11.715 11.715 11.841 351.1974291_MZ 11b-Hydroxyprogesterone Un 1.0 None None None None 11beta-Hydroxyprogesterone is a normal human metabolite. Plasma 11beta-Hydroxyprogesterone concentrations does not vary significantly as a function of age, sex, or phase of the menstrual cycle, in contrast to 17-hydroxyprogesterone. Increased plasma 11beta-Hydroxyprogesterone levels in late-onset adrenal 21-hydroxylase deficiency suggest a mild defect of the mineralocorticoid pathway. 21-hydroxylase deficiency (OMIM 201910) is probably the most frequent (if not the most frequent) autosomal recessive genetic disease, occurring in almost 1% of Caucasians and about 3% of Ashkenazi Jews. 21-hydroxylase deficiency is unusual among genetic diseases in that approximately 95% of the mutant alleles have apparently been generated by recombination between a normally active gene (CYP21) and a closely linked pseudogene (CYP21P). There are 4 recognized clinical forms of congenital adrenal hyperplasia, the majority of cases being associated with 21-hydroxylase deficiency: salt-wasting (SW), simple virilizing (SV), nonclassic (NC) late-onset (also called attenuated and acquired), and cryptic. (PMID: 3546944, 2537337). 11beta-hydroxyprogesterone acts as a mineralocorticoid agonist in stimulating Na+ absorption in mammalian principal cortical collecting duct cells.It activates the transiently expressed hMR in COS-7 cells in a dose-dependent manner (ED(50): 10(-8) M) and, like aldosterone, stimulated Ams I(sc) in mpkCCD(cl4) cells. Docking 11OHP within the hMR-ligand-binding domain homology model revealed that the agonist activity of 11OHP is caused by contacts between its 11 beta-hydroxyl group and Asn770. Furthermore, 11OHP was unable to activate the mutant hMR/N770A, in which Ala is substituted for Asn at position 770. These findings demonstrate that in the absence of the 21-hydroxyl group, the 11 beta-hydroxyl group can produce the contact with the hMR-Asn770 required for the hMR activation leading to stimulated Na(+) absorption. C20H28O4, Carnosic acid None None None 12.625 12.686 13.298 12.437 12.43 12.513 12.334 12.834 12.48 12.994 12.244 12.418 12.171 11.963 12.135 12.382 13.374 13.577 13.646 13.403 12.303 13.071 13.455 13.481 12.682 12.649 13.364 12.09 12.436 14.176 13.081 13.306 12.678 12.905 12.773 12.895 12.488 12.101 13.114 12.436 12.924 13.052 12.083 12.342 12.538 12.65 13.161 13.195 13.386 13.369 13.29 13.473 12.847 12.792 12.957 12.792 12.926 12.445 12.547 12.337 12.298 12.451 12.661 12.909 12.59 12.947 13.074 12.23 12.353 12.79 12.549 12.989 13.006 13.339 12.95 12.986 13.398 13.252 12.968 13.161 12.347 12.55 13.133 13.19 13.676 13.136 12.676 12.805 12.984 13.351 13.249 13.56 12.544 12.638 13.097 13.111 12.591 13.606 12.755 12.524 12.482 12.297 12.958 12.577 12.365 12.597 12.518 12.432 12.635 12.564 12.85 12.911 12.741 13.174 12.42 12.926 13.425 13.48 12.724 12.207 12.579 12.614 13.186 12.374 12.372 13.444 13.163 13.344 13.118 13.472 13.187 12.736 13.072 12.307 12.587 12.97 12.075 13.984 12.814 12.295 13.316 12.144 13.142 12.938 12.911 12.938 13.405 13.114 12.897 13.295 12.626 12.699 12.662 12.436 12.711 13.146 12.114 12.468 12.901 12.999 12.298 12.893 12.362 12.723 12.96 12.715 12.974 13.354 13.164 12.697 12.727 12.238 12.84 12.563 12.762 12.856 13.476 12.838 13.006 12.433 12.955 12.997 12.884 13.374 12.532 12.777 13.205 13.244 13.265 12.487 13.034 12.916 12.863 12.245 13.106 13.192 12.829 12.428 13.574 12.804 13.076 12.834 12.379 12.797 12.815 12.668 12.629 12.685 12.414 13.01 12.316 12.18 13.096 13.115 12.936 13.026 13.401 12.355 12.382 12.661 14.05 13.407 12.907 12.475 12.536 12.552 12.549 12.457 12.799 12.976 13.104 12.996 12.548 12.693 13.089 13.037 12.466 12.457 12.608 12.738 12.89 12.811 12.972 13.353 12.999 12.617 12.271 12.928 13.094 12.366 12.607 12.369 12.26 12.155 12.098 12.364 13.381 12.859 13.018 12.515 13.115 13.238 12.294 12.28 12.482 12.632 12.499 13.067 12.078 12.62 13.05 12.765 12.729 12.874 12.797 13.34 11.759 12.028 12.529 12.409 12.376 12.913 12.705 13.116 13.004 12.395 12.603 12.579 12.808 12.797 12.702 12.957 12.89 13.125 13.282 12.781 12.426 12.17 12.139 12.81 13.222 13.161 13.121 13.25 12.998 13.55 13.043 12.892 13.079 12.799 12.444 12.805 12.812 11.936 12.528 12.128 12.211 12.881 12.938 12.661 12.505 12.38 12.569 12.291 12.589 12.759 12.74 11.964 12.393 13.397 11.986 12.014 12.489 12.56 12.231 13.194 12.351 12.411 12.72 12.967 12.924 12.765 12.915 12.467 12.612 13.143 13.233 12.938 12.401 12.679 12.868 12.978 13.103 12.944 12.722 12.886 12.465 12.871 12.54 12.868 12.834 13.049 12.791 12.657 14.083 12.06 12.879 12.525 12.088 12.64 12.828 12.835 12.488 12.18 12.435 12.637 12.524 12.7 12.81 13.091 12.524 12.784 12.687 12.744 12.325 12.561 12.974 13.113 12.421 12.622 12.682 12.524 12.733 13.002 12.5 12.561 12.305 12.736 12.094 12.331 12.459 12.334 12.746 12.268 12.253 12.455 12.507 12.823 13.021 12.728 12.735 12.98 12.74 12.569 12.626 12.151 12.217 12.29 12.632 12.323 12.326 12.477 12.71 13.057 13.16 13.28 13.139 12.923 12.798 12.709 12.239 12.492 12.512 12.246 12.539 12.16 12.366 12.704 14.038 12.931 12.787 13.155 12.791 12.988 12.954 12.28 11.958 12.642 13.359 12.923 12.775 12.72 14.686 12.472 12.796 12.772 12.351 13.304 12.569 12.996 12.979 13.287 13.267 13.273 12.383 12.664 12.252 13.039 12.171 12.391 12.387 12.457 12.47 12.652 12.36 12.178 12.753 12.96 13.545 12.773 12.321 12.034 12.259 12.509 12.323 12.777 12.494 13.045 12.871 12.28 12.75 12.62 12.834 12.767 13.517 12.68 12.53 12.844 12.484 12.265 12.912 12.735 13.433 13.107 12.712 12.44 12.645 13.156 12.19 12.688 12.601 12.756 12.505 13.016 12.931 12.77 12.993 13.241 12.881 12.622 12.618 12.575 13.163 12.358 12.609 12.512 12.771 12.567 12.724 12.503 12.415 12.954 12.83 12.478 12.627 12.911 12.932 12.58 12.396 12.881 12.281 12.436 12.561 12.478 12.822 12.722 13.228 13.291 12.53 12.91 12.767 13.277 12.724 12.503 13.223 13.044 12.502 12.718 13.76 13.175 12.648 12.106 12.926 12.379 12.379 12.987 12.806 13.002 12.945 12.517 12.32 13.18 12.55 12.045 12.667 12.956 12.376 12.27 13.453 13.035 12.835 11.786 12.128 12.683 12.879 12.494 12.714 12.839 12.456 12.569 13.761 12.417 12.328 12.81 13.186 12.447 11.95 12.525 11.58 12.133 12.671 13.189 12.864 13.184 13.391 13.757 12.017 12.453 335.2220820_MZ 11(R)-HPETE Un 1.0 None None None None 11R-HPETE is a hydroperoxyeicosatetraenoic acid eicosanoid derived from arachidonic acid. 11R-HPETE is formed from arachidonic acid in the prostaglandin endoperoxide H synthase-1 cyclooxygenase site. 11R-HPETE has been described in other mammalian tissues (rat, sheep). There are two distinct isozymes of prostaglandin H synthase (PGHS), the key enzyme in prostaglandin biosynthesis; PGHS-1 is generally considered to play a housekeeping role, whereas PGHS-2 has been linked to various pathological processes. Both PGHS isozymes have two catalytic activities; they are a cyclooxygenase activity that converts arachidonic acid (AA) to prostaglandin G2 (PGG2) and a peroxidase activity that catalyzes the transformation of PGG2 to prostaglandin H2. Oxygenase activity is completely abolished in aspirin-treated PGHS-1 (ASA-PGHS-1), whereas aspirin-treated PGHS-2 (ASA-PGHS-2) still catalyzes formation of 11(R)-HPETE. (PMID: 12664566, 15292194, 15964853, 12167656). C20H32O4, 11H-14_15-EETA, 12(R)-HPETE, 12(S)-Leukotriene B4, Hepoxilin A3, Prostaglandin A1, 8-iso-PGA1 None None None 13.325 12.853 13.405 12.68 12.897 13.533 13.029 13.408 12.675 13.593 12.676 12.964 12.644 12.545 12.873 12.543 13.21 13.782 13.482 13.152 12.654 13.605 12.692 13.197 12.949 12.736 13.665 12.567 12.843 14.252 13.137 13.121 12.806 13.022 13.177 12.709 12.384 12.245 12.682 12.526 12.998 13.143 12.659 12.436 12.746 13.031 13.05 13.121 13.506 13.547 13.11 12.808 14.497 12.92 12.565 13.265 13.01 12.583 12.6 12.523 12.659 12.868 12.285 13.23 12.922 12.96 13.09 12.635 13.121 12.711 13.035 13.222 13.145 12.997 13.052 13.119 13.655 13.311 12.388 13.073 12.44 12.796 13.311 13.415 13.899 13.434 12.763 13.456 13.009 13.485 13.419 13.121 12.773 12.972 13.503 13.125 13.017 13.416 13.132 12.568 12.752 12.912 13.049 13.069 12.432 12.534 12.556 12.662 12.962 12.802 13.411 13.32 13.086 13.603 12.591 13.475 13.793 13.322 12.632 12.76 13.072 12.824 13.32 13.247 12.914 14.563 14.458 14.153 12.922 13.456 13.141 12.651 13.627 12.474 12.805 13.142 12.708 15.316 13.939 12.89 12.679 12.69 13.184 12.743 13.156 12.886 13.404 13.037 13.191 13.454 13.034 12.785 12.409 12.443 12.968 13.418 13.081 13.178 13.189 12.95 12.779 12.929 12.643 13.26 13.184 13.195 13.169 13.401 13.403 13.522 13.158 12.589 13.012 13.413 13.081 12.565 13.675 13.14 12.796 12.329 13.215 13.06 12.982 13.56 13.041 13.551 13.196 13.609 13.534 12.621 13.217 12.973 12.939 12.856 13.385 13.41 13.188 12.805 14.303 13.361 12.928 13.098 12.59 12.972 13.629 13.099 13.041 12.942 13.113 13.339 12.804 12.756 13.134 12.965 12.79 13.001 13.223 12.818 12.546 13.067 15.142 14.447 13.756 12.84 12.859 12.974 13.808 13.733 12.943 13.166 13.099 13.512 12.857 13.131 12.945 13.342 12.87 12.712 12.653 12.469 13.211 12.945 12.813 13.011 13.177 13.135 12.308 12.871 12.684 12.802 12.59 12.934 12.744 12.704 12.693 12.758 13.414 13.061 13.215 12.702 13.014 13.07 12.811 12.646 12.622 12.914 12.845 13.208 12.98 12.989 12.954 13.564 12.684 12.729 13.446 13.126 12.467 12.363 12.901 12.859 12.561 13.131 13.192 13.679 13.313 12.45 12.672 12.749 12.961 13.048 13.195 13.181 13.294 12.866 13.174 13.07 12.773 12.505 12.36 12.687 13.569 13.293 13.131 13.101 12.65 13.24 13.189 13.008 13.046 13.092 13.028 13.18 13.102 12.264 12.547 12.714 12.705 12.924 13.064 13.381 13.445 12.996 12.496 12.886 13.032 12.784 12.893 12.251 12.457 13.332 12.478 12.312 12.824 12.911 12.623 13.561 12.547 12.997 13.188 13.035 13.026 12.623 12.744 12.794 12.862 13.201 12.996 12.931 12.705 12.887 12.804 13.242 13.129 13.065 13.022 13.235 12.68 12.999 12.661 12.541 13.155 13.125 12.917 12.789 12.806 12.55 12.949 12.85 12.509 12.883 13.67 12.436 12.691 12.686 13.223 13.125 12.85 13.07 12.671 13.198 13.015 12.89 12.574 12.994 12.719 13.079 13.237 13.085 12.875 13.138 13.379 13.273 13.198 12.858 12.884 12.969 12.795 12.866 12.427 12.454 12.857 12.646 13.047 12.68 12.805 12.711 13.115 12.507 12.609 13.214 13.137 13.291 13.018 13.012 12.957 12.18 12.427 12.427 12.801 12.215 12.252 12.633 12.906 13.118 13.35 13.14 13.121 13.101 13.33 13.376 12.365 12.714 13.035 12.896 12.94 12.827 13.107 13.351 13.167 13.299 13.024 13.181 12.985 12.957 13.699 12.493 12.374 12.894 13.404 12.908 12.761 13.298 14.904 12.616 13.209 13.384 12.802 13.35 12.869 13.163 12.953 13.149 13.534 13.258 12.999 13.227 12.763 14.387 12.567 12.989 12.806 12.601 13.046 12.786 12.561 12.393 12.843 13.423 14.0 13.146 12.501 12.363 12.787 12.853 12.609 13.089 13.251 13.241 13.003 12.51 12.934 12.827 13.177 13.08 13.468 12.611 12.754 12.71 12.555 12.496 12.917 12.869 12.936 13.181 12.783 13.061 12.894 13.622 12.749 13.264 13.079 12.8 12.467 13.114 12.696 12.823 13.288 13.565 13.061 12.925 12.888 13.286 13.284 12.395 13.044 13.013 13.143 12.951 13.506 12.924 12.765 13.585 13.061 13.036 13.198 13.278 13.151 12.655 12.67 12.941 12.869 12.826 13.312 12.927 13.099 13.091 13.198 12.989 12.864 12.978 13.002 13.394 13.187 12.673 12.752 13.153 12.791 12.971 13.69 13.056 13.152 12.795 13.437 12.91 12.782 12.983 13.114 13.036 13.185 13.156 12.815 13.127 12.579 12.683 12.957 13.009 12.652 12.651 14.574 13.387 13.715 12.271 12.785 12.966 12.989 12.951 13.078 13.108 12.778 13.07 13.23 13.186 12.883 13.008 13.286 12.683 12.213 13.135 12.142 12.814 13.055 13.25 13.066 13.781 13.321 14.243 12.473 12.356 336.0343000_MZ Famotidine Un 1.0 None None None None C8H15N7O2S3 None None None 13.112 13.665 13.681 13.781 13.647 13.336 13.961 13.385 13.336 13.256 13.839 13.904 14.041 14.036 13.52 13.832 13.929 13.691 13.718 13.976 13.237 13.462 13.699 13.503 14.018 14.07 13.569 13.495 13.808 13.826 13.93 13.79 14.12 13.978 13.905 13.401 13.82 13.79 13.871 13.663 13.834 13.703 14.3 13.628 13.9 14.069 12.976 13.921 13.634 13.529 13.916 13.493 13.072 13.762 13.692 12.961 13.438 14.222 14.238 14.0 13.431 13.869 13.699 14.015 13.837 13.568 13.807 13.815 14.056 13.831 13.797 13.65 13.965 13.775 13.547 14.022 13.885 13.975 13.617 13.75 13.611 13.173 13.636 14.011 13.602 13.767 13.508 13.579 13.553 13.493 14.097 13.815 13.604 13.76 13.501 13.781 14.36 14.025 13.862 13.991 13.358 13.99 13.689 13.104 13.895 13.603 13.693 13.383 13.921 13.955 13.967 13.515 13.592 13.56 13.303 13.352 13.501 12.768 13.611 13.92 13.111 13.259 13.444 13.618 13.625 12.19 12.353 13.801 13.782 13.338 13.536 13.758 13.648 13.752 13.523 13.291 14.275 12.348 12.626 13.737 13.641 13.332 13.573 13.933 13.718 13.503 13.871 14.177 14.366 13.326 13.973 13.033 14.34 13.884 13.564 13.733 14.043 13.808 13.703 13.634 13.863 13.65 13.709 13.707 13.169 13.512 13.697 13.56 13.65 13.75 13.757 13.677 13.609 13.573 13.918 13.781 13.81 13.68 13.873 13.927 13.509 13.642 13.991 13.733 13.757 13.16 13.688 13.802 13.594 13.569 13.654 13.771 13.801 13.66 13.341 13.474 13.414 13.538 13.241 13.643 14.039 13.584 13.858 13.954 13.733 13.472 13.81 13.931 13.659 13.695 13.843 13.874 13.457 13.716 13.623 13.939 13.63 13.316 13.906 13.568 12.025 12.278 14.125 13.942 13.866 13.491 12.847 12.768 13.162 13.433 13.307 13.556 13.876 13.636 13.867 13.14 13.626 13.711 14.01 13.55 13.782 13.809 13.462 13.547 13.668 13.613 13.442 13.532 13.656 13.88 13.578 13.511 13.291 14.117 13.805 14.048 13.542 13.209 13.355 13.347 13.677 13.562 13.483 13.511 13.628 13.441 13.871 14.022 13.489 14.029 13.778 13.675 13.363 14.122 13.793 13.478 13.4 13.904 13.701 13.604 13.49 13.758 13.479 13.401 13.529 14.142 14.264 13.963 14.024 14.008 14.007 14.143 13.89 13.613 13.88 14.058 13.873 13.895 13.586 13.597 13.567 13.735 13.884 14.144 14.155 13.758 14.187 13.743 14.19 14.053 13.477 13.803 13.495 13.761 13.797 14.019 13.952 14.081 13.692 13.796 13.423 13.961 13.508 13.683 13.36 13.641 13.389 13.901 13.86 12.712 14.154 13.764 13.904 14.05 13.74 13.732 13.879 13.194 13.729 13.967 13.619 13.21 13.139 13.893 13.985 13.815 13.882 13.608 13.865 13.459 13.193 13.451 13.334 13.709 13.107 13.821 13.896 13.697 13.075 13.252 13.657 13.621 13.733 13.551 14.205 13.788 13.697 13.331 13.597 13.645 13.554 13.396 13.764 13.596 13.571 13.887 13.834 14.437 14.022 13.988 13.527 13.6 13.843 13.569 13.322 13.677 13.876 13.768 13.538 13.512 13.577 13.033 13.796 13.551 13.33 13.812 13.957 13.21 13.811 13.785 13.561 13.998 13.429 13.089 13.245 13.402 13.516 13.93 13.943 14.154 13.162 13.854 13.505 13.598 13.679 14.007 13.95 13.644 13.233 13.937 13.96 13.49 13.63 13.214 13.823 13.646 13.111 13.465 13.975 13.729 14.02 13.755 13.531 13.629 13.805 13.933 13.428 13.344 13.558 13.518 13.075 13.633 13.784 13.888 13.762 14.048 13.903 13.233 13.779 14.048 14.304 13.761 13.577 13.577 13.459 13.02 13.196 13.626 13.553 13.249 13.306 13.639 12.996 13.609 13.44 13.53 14.244 13.056 13.886 13.693 13.144 13.299 13.688 13.957 13.472 13.758 13.741 13.601 13.377 13.69 13.982 13.491 13.935 13.475 13.729 13.989 13.585 13.475 14.139 14.101 13.883 13.472 13.835 14.337 13.461 13.072 13.945 13.638 13.839 14.179 13.884 13.722 13.899 13.294 13.597 13.622 14.18 13.681 14.178 13.796 13.871 14.004 13.733 13.888 14.104 14.08 13.845 13.601 14.092 13.534 13.949 13.655 13.727 14.255 13.989 13.71 13.895 14.306 13.955 14.061 14.092 12.922 13.782 14.091 13.714 13.724 13.605 13.483 13.683 13.671 13.853 14.034 13.97 14.08 13.899 13.898 13.933 13.875 13.847 13.841 13.504 13.62 13.643 14.184 13.909 14.049 13.873 13.948 14.036 13.669 13.778 13.994 14.103 13.834 13.922 13.738 12.368 13.92 14.035 14.025 13.81 13.964 13.934 13.621 14.173 13.552 13.707 13.609 13.862 13.742 13.592 13.766 13.495 13.611 13.735 13.648 13.442 14.011 13.61 13.828 13.874 14.134 14.063 14.04 13.881 13.709 14.235 14.093 14.323 14.146 14.033 13.965 14.053 13.427 13.662 13.327 14.227 14.152 337.0549000_MZ AICAR Un 1.0 None None None None AICAR also known as ZMP is an analog of AMP that is capable of stimulating AMP-dependent protein kinase activity(AMPK). AICAR is an intermediate in the generation of inosine monophosphate. AICAR is being clinically used to treat and protect against cardiac ischemic injury. AICAR can enter cardiac cells to inhibit adenosine kinase and adenosine deaminase. It enhances the rate of nucleotide re-synthesis increasing adenosine generation from adenosine monophosphate only during conditions of myocardial ischemia. AICAR increases glucose uptake by inducing translocation of GLUT4 and/or by activating the p38 MAPK pathway. C9H15N4O8P None None None 14.563 12.311 12.28 12.587 12.356 12.546 12.455 12.493 12.451 12.139 12.44 12.433 12.734 12.48 12.403 12.418 12.972 12.558 12.615 12.585 12.276 12.255 12.911 12.501 12.09 12.321 12.078 12.683 12.301 12.534 12.4 12.238 12.47 12.414 12.195 11.884 12.244 12.296 12.222 12.294 12.321 12.244 12.411 12.684 12.482 12.346 11.791 12.656 12.557 12.852 12.276 12.128 12.223 12.605 12.457 12.241 12.187 12.434 12.308 12.354 12.509 12.483 12.644 12.192 12.208 12.414 12.486 12.44 12.327 12.084 11.908 12.048 12.518 12.23 12.685 12.519 12.722 12.364 12.268 12.475 12.519 12.282 12.339 12.35 13.05 12.096 12.119 12.321 12.889 13.378 13.687 14.275 13.649 13.102 12.34 12.901 12.558 12.693 12.65 12.487 12.389 12.84 12.819 12.707 12.689 12.069 12.146 12.781 12.577 12.652 12.584 12.24 12.323 12.465 12.604 12.428 12.455 12.392 12.079 12.158 12.016 12.42 12.254 12.161 12.299 12.517 12.454 12.159 12.407 12.563 12.252 12.512 12.575 12.383 12.57 12.248 12.566 12.001 12.434 12.331 12.26 12.192 12.295 12.415 12.762 12.993 12.813 12.947 12.785 12.924 12.404 12.259 12.59 12.497 12.44 12.315 12.461 12.293 12.289 12.274 12.295 12.293 12.247 12.207 12.444 12.907 12.555 12.361 12.432 12.136 12.459 12.454 12.477 12.623 12.386 12.449 12.534 12.803 12.058 12.369 12.333 12.284 12.356 12.007 12.261 12.132 12.808 12.29 12.192 12.388 12.155 12.401 12.765 12.404 12.445 12.928 12.374 12.535 12.163 12.082 12.438 12.365 12.32 12.527 12.44 12.306 12.847 12.258 12.865 12.364 12.417 12.42 12.477 12.459 12.344 12.359 12.45 12.46 12.504 12.481 12.456 12.616 12.497 12.337 12.514 12.837 12.667 12.538 12.266 12.251 12.177 12.048 12.751 12.265 12.727 12.797 12.57 12.872 12.415 12.501 12.415 12.888 12.367 13.862 12.406 12.477 12.25 12.281 12.786 12.252 12.496 12.799 13.5 12.454 12.382 12.575 12.373 12.466 12.054 12.588 12.389 12.368 11.991 12.053 12.103 12.305 12.344 12.012 12.588 12.756 12.215 12.282 12.651 12.56 12.194 12.291 12.082 12.595 12.258 12.488 12.312 12.021 12.841 12.454 12.606 12.116 12.317 12.166 12.067 12.329 12.369 12.657 12.395 12.343 12.515 12.471 12.223 12.589 12.313 12.659 12.347 12.592 12.618 12.572 12.404 12.597 12.466 12.454 12.372 12.242 12.346 12.277 12.378 12.293 12.135 12.173 12.211 12.754 12.283 11.954 11.915 12.512 12.465 12.566 12.471 12.414 12.465 12.465 12.47 11.974 12.286 12.311 12.385 12.293 12.454 12.557 12.465 12.211 12.398 12.304 12.236 12.41 12.35 12.61 12.584 12.532 12.354 12.546 12.578 12.398 12.142 12.421 12.38 13.015 12.718 12.715 12.416 12.65 11.994 12.324 12.813 12.659 12.131 12.455 12.314 12.235 12.847 12.068 12.418 12.339 11.868 12.266 12.364 12.648 12.245 12.195 12.382 12.5 12.317 12.283 12.497 12.477 12.509 12.605 12.356 12.319 12.361 12.566 12.58 12.522 12.577 12.503 12.165 11.877 12.376 12.315 12.754 12.402 12.664 12.347 12.283 12.926 12.195 12.495 12.265 12.447 12.644 12.42 12.464 12.633 12.079 12.094 11.985 12.735 12.419 12.49 12.482 12.284 12.054 12.402 12.315 12.87 12.504 12.362 12.236 12.343 12.461 12.556 12.233 12.324 13.08 12.777 12.431 12.445 12.455 12.249 12.563 12.563 12.423 12.188 12.246 12.673 12.846 12.639 13.03 12.648 12.563 12.266 12.379 12.298 12.445 12.209 12.229 12.546 12.303 12.327 12.453 12.186 12.201 12.243 12.231 12.442 12.064 12.443 12.772 12.451 12.279 12.307 12.628 12.042 11.993 11.9 12.445 12.063 12.667 12.763 12.727 12.454 12.749 12.281 12.405 12.467 12.547 12.226 12.991 12.658 12.453 12.198 12.351 12.729 12.491 12.118 12.154 12.385 11.978 11.98 12.528 12.475 12.472 12.911 12.442 12.566 12.501 12.233 12.322 12.319 12.35 12.551 12.241 12.407 12.547 12.471 12.829 12.565 12.517 12.57 12.184 12.456 12.586 12.584 12.631 12.222 12.517 12.358 12.175 12.019 12.477 12.454 12.027 12.271 12.258 11.918 12.36 12.46 12.328 12.42 12.555 12.211 12.267 12.375 12.119 12.391 12.27 13.48 12.859 12.774 12.752 12.429 12.721 12.679 12.816 13.206 12.195 12.473 12.19 12.516 12.513 12.607 13.206 12.615 12.667 12.48 12.383 12.456 12.37 12.58 12.016 12.637 12.971 12.312 12.218 12.444 12.82 12.133 12.331 12.816 12.454 12.367 12.318 12.629 12.334 12.387 12.22 12.329 12.697 12.464 12.569 12.787 12.669 12.352 12.843 12.435 12.489 12.613 12.607 12.385 12.509 12.413 12.633 12.327 12.329 12.609 12.74 12.671 12.871 12.889 12.464 12.471 337.2373758_MZ 8_9-DiHETrE Un 1.0 None None None None 8,9-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid (AA) metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. P450converts AA to 8,9- dihydroxyeicosatrienoic acid. This enzymatic pathway was first described in liver; however, it is now clear that AA can be metabolized by P450 in many tissues including the pituitary gland, eye, kidney, adrenal gland, and blood vessels. (PMID: 17431031, 11700990). C20H34O4, 14_15-DiHETrE, 12-Keto-tetrahydro-leukotriene B4, 11_12-DiHETrE None None None 12.25 12.547 12.63 12.031 12.409 12.337 12.516 13.109 12.417 12.589 12.145 12.258 11.832 12.345 12.144 12.299 12.501 12.493 12.539 12.426 12.382 12.805 12.616 11.984 12.074 12.004 12.438 11.803 12.098 12.246 12.39 12.439 12.019 12.41 12.644 12.551 12.278 11.506 12.053 12.313 12.545 13.23 12.097 12.424 11.929 12.213 12.912 12.407 12.301 12.604 12.517 11.869 13.701 12.403 12.232 12.768 12.825 12.252 12.215 12.3 12.059 12.351 11.826 12.678 12.498 12.52 12.563 12.135 12.35 12.426 12.598 12.45 12.284 12.722 12.44 12.53 12.725 12.52 12.619 12.357 11.913 12.05 12.584 12.48 13.059 12.34 12.206 12.689 12.576 12.91 12.329 12.26 12.312 12.231 12.825 12.569 12.276 12.69 12.382 12.256 12.222 12.112 12.397 13.28 11.8 12.216 12.127 12.415 12.466 12.444 12.415 12.233 12.326 12.765 12.128 12.479 12.594 12.092 12.185 12.586 12.19 12.186 12.853 12.393 12.202 14.122 13.833 13.075 12.125 12.405 12.406 11.914 12.633 12.067 12.675 12.635 12.308 14.48 13.567 12.392 12.061 12.229 12.28 12.335 12.218 12.275 12.383 12.309 12.334 12.433 12.178 12.319 12.17 12.011 12.348 12.738 12.545 12.358 12.453 12.189 12.232 12.257 12.112 12.713 12.069 12.124 12.462 12.327 12.49 12.882 12.434 12.23 12.215 12.781 12.12 12.387 12.948 12.34 11.936 11.818 12.228 12.345 12.252 12.681 12.33 13.275 12.56 12.068 11.838 12.123 12.336 11.85 11.963 12.255 12.448 12.337 11.957 12.165 13.111 12.696 11.735 12.287 12.141 12.083 12.015 12.075 11.914 12.201 12.0 12.673 12.062 12.247 12.194 12.058 11.967 12.531 12.59 11.847 12.2 12.579 14.235 13.785 12.836 12.212 12.387 12.257 13.411 13.363 12.006 12.46 12.639 12.46 12.203 12.654 12.549 12.966 12.463 12.172 12.15 11.93 12.723 12.727 12.292 12.451 12.792 12.68 12.246 12.501 12.393 12.657 12.333 12.383 12.053 12.176 12.234 12.208 12.753 12.388 12.284 12.237 12.27 12.351 12.565 12.128 12.192 12.485 12.153 12.404 12.213 11.927 12.156 12.861 12.567 12.383 12.819 12.698 12.111 11.832 12.405 11.982 11.965 12.265 12.144 12.608 12.396 11.996 12.062 12.222 12.418 12.517 12.557 12.474 12.643 12.341 12.415 12.498 12.091 11.94 11.804 11.958 12.649 12.362 12.473 12.651 11.994 12.454 12.361 12.299 12.301 12.22 12.22 12.483 12.402 11.945 12.022 12.12 11.984 12.419 12.232 12.722 13.145 12.558 12.134 12.27 12.381 12.207 12.32 11.832 12.049 13.082 12.12 11.913 12.214 12.422 11.963 12.947 12.006 12.436 12.682 11.963 12.349 12.146 12.268 12.183 12.059 12.255 12.117 11.913 11.954 12.613 12.476 12.739 12.494 11.719 12.359 12.57 12.079 12.628 12.073 12.094 12.518 12.575 12.429 12.064 12.03 12.146 12.239 12.323 12.005 12.281 12.62 12.095 12.083 11.883 12.355 12.407 12.139 12.357 11.879 12.063 12.51 12.172 12.187 12.449 12.171 12.677 12.347 12.113 12.375 12.645 12.867 12.87 12.261 12.254 12.502 12.215 11.728 12.431 12.076 11.963 12.281 11.986 12.587 12.356 12.665 12.326 12.676 12.134 12.56 12.339 13.141 12.71 12.712 12.336 12.483 11.643 12.104 12.312 12.374 12.037 12.015 12.035 12.297 12.466 12.5 12.435 12.557 12.702 12.612 12.905 12.006 12.111 12.09 12.2 12.382 12.455 12.656 13.066 12.267 12.348 11.955 12.248 12.473 12.474 12.665 12.291 12.255 11.949 12.661 12.649 12.432 12.784 12.22 11.902 12.201 12.872 12.176 12.655 12.289 12.472 12.503 12.242 12.769 12.177 12.422 12.263 12.262 13.383 11.93 12.219 12.332 12.316 12.701 12.506 12.058 11.831 12.184 12.645 12.833 12.418 11.636 12.027 12.174 12.497 12.493 12.2 12.331 12.738 12.328 11.84 12.443 12.394 12.7 12.592 12.701 11.592 12.109 12.278 12.136 11.738 12.233 12.346 12.437 12.356 12.139 12.677 12.379 12.618 12.104 12.621 12.284 11.911 11.624 12.283 12.154 12.22 12.559 12.562 12.658 12.669 12.202 12.696 12.626 11.905 12.096 12.273 12.339 12.073 12.733 12.245 11.814 12.852 12.406 12.349 12.439 12.384 12.256 12.384 12.372 12.185 12.705 12.272 12.421 12.201 12.586 12.04 12.371 12.439 12.424 12.455 12.711 12.74 12.49 11.876 12.007 12.57 12.266 12.083 12.325 12.368 12.424 12.298 12.635 12.333 11.951 12.004 13.727 12.379 12.022 12.648 12.157 12.553 12.052 12.591 12.812 12.089 12.08 12.224 13.529 12.547 12.682 11.91 12.63 12.346 12.308 12.16 12.327 12.566 12.212 12.582 12.195 12.646 12.389 12.298 12.539 12.206 12.018 12.023 11.903 12.074 12.445 12.682 12.336 12.452 12.353 13.021 11.962 11.751 358.0480605_MZ 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate Un 1.0 None None None None 5-amino-1-(5-phospho-D-ribosyl) imidazole-4-carboxylate is an intermediate in purine metabolism. 5-amino-1-(5-phospho-D-ribosyl) imidazole-4-carboxylate is converted from aminoimidazole ribotide via phosphoribosylaminoimidazole carboxylase [EC: 4.1.1.21]. C9H14N3O9P, N5-Carboxyaminoimidazole ribonucleotide None None None 12.502 12.531 12.668 12.466 12.078 12.621 12.568 12.129 12.065 11.881 12.498 12.107 12.748 12.492 13.086 12.746 12.726 13.042 13.184 12.873 12.026 12.159 12.128 12.657 12.169 12.303 12.063 12.653 12.493 13.036 12.713 12.673 12.596 12.402 12.263 11.893 12.293 12.567 12.128 12.252 12.335 12.207 12.796 12.314 12.921 12.412 11.805 12.526 12.212 12.771 12.508 12.191 12.165 12.446 12.192 11.605 12.116 12.519 12.41 12.54 12.083 12.286 12.759 12.549 12.588 12.294 12.497 12.462 12.512 12.961 12.077 12.441 12.708 12.353 12.743 12.951 13.54 12.867 12.553 12.568 12.394 12.12 12.173 12.58 12.313 12.137 12.099 12.387 12.058 12.24 12.739 12.329 12.106 12.505 12.366 12.274 12.926 12.322 12.568 12.417 12.036 12.814 12.22 11.922 12.576 12.112 12.383 12.072 12.199 12.342 13.005 12.376 12.484 13.079 12.276 12.252 12.692 11.785 11.91 12.482 11.747 12.056 12.386 12.261 12.431 12.312 12.593 12.279 12.496 11.901 12.267 12.431 12.125 12.329 12.425 11.873 12.64 11.751 12.3 12.48 12.055 12.001 11.922 12.74 12.296 11.856 13.35 13.239 12.909 12.116 12.66 11.854 12.709 12.437 12.111 12.005 12.591 12.28 12.271 12.268 12.18 12.183 12.512 12.052 11.849 12.622 12.754 12.092 12.365 12.083 12.146 12.178 11.927 12.203 12.727 12.916 13.308 12.924 12.455 12.549 12.705 12.323 12.659 12.392 12.301 11.881 12.74 12.511 12.026 12.325 12.26 12.246 13.028 12.659 12.697 13.208 12.238 12.27 12.101 12.106 12.557 12.186 12.475 12.478 12.234 11.956 12.365 12.332 12.272 12.505 12.399 12.364 12.18 12.207 12.494 12.658 12.2 12.585 12.412 12.215 12.18 12.138 12.689 12.56 12.439 12.2 12.392 12.441 11.836 11.93 12.023 12.063 12.495 12.026 12.488 12.686 12.234 12.292 13.035 12.227 12.572 12.386 12.031 12.227 12.407 12.718 12.178 12.139 12.26 12.301 12.084 12.278 12.098 12.606 12.399 12.432 12.431 12.766 12.219 12.052 12.452 12.041 12.019 12.05 12.334 12.255 12.972 12.553 12.566 12.586 12.288 12.396 12.026 12.92 12.344 12.273 12.142 12.705 12.246 12.247 11.96 12.215 13.294 12.412 12.487 12.593 12.481 12.37 12.444 12.505 12.799 12.971 12.698 12.301 13.09 12.622 12.433 12.656 12.361 12.205 12.133 13.42 13.077 13.033 12.817 12.971 12.856 12.443 12.637 12.506 12.424 12.357 12.17 12.456 12.299 12.187 12.094 12.676 12.397 12.196 12.119 12.408 12.125 12.193 11.987 12.451 11.963 12.506 12.303 11.472 12.612 12.329 12.581 12.615 12.874 12.933 12.347 11.854 12.512 12.676 12.596 12.356 12.401 12.562 12.844 12.28 12.52 12.685 12.301 12.521 12.204 12.867 12.616 12.301 12.113 12.237 12.284 12.16 12.315 12.329 12.405 12.361 12.213 12.432 12.547 12.25 12.37 12.03 12.188 12.203 11.942 11.926 12.427 12.164 12.554 12.263 12.541 12.769 12.543 12.677 12.207 12.018 12.133 11.929 11.824 12.33 12.348 12.716 12.218 11.998 12.106 11.631 12.195 12.216 12.021 11.988 12.462 11.953 12.429 12.158 11.893 12.432 12.1 11.735 11.86 12.166 12.029 12.202 12.407 12.757 12.224 12.339 12.184 12.291 12.437 12.657 12.327 12.192 12.014 12.386 13.026 12.416 12.404 12.667 12.277 12.498 11.987 12.265 12.169 12.124 12.717 12.951 12.182 12.039 12.16 12.473 12.021 11.743 12.223 12.107 11.891 12.251 12.738 12.897 12.247 12.538 12.566 12.093 12.393 12.855 13.012 12.278 11.958 12.299 12.185 11.911 12.061 12.365 12.282 12.032 11.98 11.964 11.837 11.986 12.86 12.603 12.448 12.191 12.749 12.182 11.726 12.049 12.227 12.257 11.992 12.452 13.201 12.127 11.784 12.307 12.565 12.089 12.369 11.993 12.186 12.512 12.139 12.122 12.484 12.422 12.762 12.05 12.341 12.87 11.949 11.855 12.484 12.159 12.487 12.599 13.108 12.491 12.875 12.206 12.473 12.203 12.482 12.996 12.504 12.439 12.809 12.494 12.602 12.8 12.431 12.921 12.443 13.007 12.892 12.49 12.548 12.277 12.604 12.828 12.298 12.145 12.202 12.52 12.019 12.546 12.313 12.012 12.491 12.671 12.427 12.186 12.237 12.167 12.307 12.243 12.29 12.789 12.31 12.773 12.491 12.785 12.851 12.929 12.555 12.719 12.538 12.693 12.179 12.536 12.459 12.536 12.414 12.407 12.546 12.146 12.405 12.378 12.533 12.281 12.233 13.007 11.549 12.616 13.691 12.523 12.606 12.787 13.602 12.229 12.643 13.351 12.762 12.148 12.343 12.614 12.383 12.569 12.008 12.16 12.742 12.316 12.107 13.362 13.041 12.089 13.477 12.442 12.427 12.726 13.278 12.491 12.535 12.741 12.883 12.453 12.601 12.771 12.828 12.233 12.915 12.245 13.344 12.564 338.9882089_MZ D-Fructose 2,6-bisphosphate Un 1.0 None None None None D-Fructose 2,6-bisphosphate is a regulatory molecule controlling the activity of the enzyme Phosphofructokinase-1 or PFK1 (in mammals). PFK1, in turn, is the key regulatory enzyme in the central metabolic pathway Glycolysis. D-Fructose 2,6-bisphosphate has the effect of increasing the activity of PFK1, thus increasing the rate at which the principle food molecule glucose is broken down. At the same time, this regulatory molecule also inhibits the opposing enzyme (FBPase1) in the reverse pathway (gluconeogenesis) so that the synthesis of glucose is not taking place in the same cell where glucose is being broken down (which would be wasteful) (Wikipedia). C6H14O12P2, 1D-Myo-inositol 1,4-bisphosphate, Alpha-D-Glucose 1,6-bisphosphate, 1D-Myo-inositol 1,3-bisphosphate, 1D-Myo-inositol 3,4-bisphosphate, D-Tagatose 1,6-bisphosphate None None None 11.256 11.207 11.118 11.786 11.434 11.32 11.55 11.388 11.347 11.162 11.568 11.413 11.638 11.409 11.68 11.539 11.357 11.128 11.172 11.24 11.497 11.7 11.333 11.283 11.466 11.521 11.33 11.926 11.438 11.052 11.363 11.165 11.638 11.273 11.452 11.239 11.319 12.33 11.348 11.589 11.462 11.345 11.476 11.674 11.221 11.374 11.053 11.447 11.423 11.397 11.32 11.156 11.912 11.327 11.341 11.377 11.483 11.594 11.593 11.532 11.637 11.412 11.81 11.54 11.917 11.688 11.347 11.612 11.355 11.608 11.525 11.317 11.421 11.065 11.548 11.295 11.212 11.267 11.242 11.09 11.81 11.747 11.249 11.284 11.23 11.147 11.507 11.414 11.353 11.296 11.552 11.342 11.421 11.25 11.25 11.41 11.376 11.178 11.447 11.447 11.723 11.507 11.436 11.534 11.355 11.301 11.091 11.316 11.314 11.326 11.468 11.763 11.545 11.333 11.705 11.336 11.159 11.487 11.44 11.572 11.933 11.534 11.367 11.309 11.365 11.715 11.729 11.456 11.479 11.114 11.316 11.459 11.261 11.689 11.642 11.404 11.693 11.652 11.713 11.278 11.406 11.487 11.322 11.544 11.305 11.308 11.503 11.199 11.386 11.034 11.36 11.252 11.359 11.446 11.225 11.305 11.531 11.252 11.488 11.592 11.4 11.584 11.556 11.295 12.026 11.35 11.313 11.15 10.985 11.148 11.49 11.6 11.509 11.447 11.473 11.322 11.301 11.598 11.374 11.396 11.414 11.46 11.389 11.331 11.644 11.24 11.112 11.487 11.321 11.465 11.419 11.347 11.2 11.426 11.204 11.251 11.115 11.596 11.461 11.295 11.65 11.48 11.472 11.524 11.372 11.38 11.485 11.526 11.33 11.052 11.342 11.81 11.113 11.425 11.495 11.351 11.298 11.899 11.548 11.455 11.52 11.657 11.505 11.49 11.571 11.398 11.681 11.719 11.261 11.285 11.076 11.388 11.385 11.102 11.133 11.199 11.453 11.318 11.607 11.618 11.602 11.335 11.368 11.329 11.233 11.443 11.523 11.215 11.33 11.506 11.424 11.594 12.554 11.617 11.699 11.454 11.237 11.36 11.406 11.361 11.372 11.052 11.491 11.314 11.252 11.458 11.606 11.353 11.711 11.47 11.432 11.575 11.439 11.259 11.599 11.444 11.517 11.724 11.342 11.508 12.12 11.697 11.432 11.452 11.493 11.768 11.812 11.596 11.499 11.253 11.367 11.469 11.304 11.517 11.554 11.29 11.892 11.712 11.451 11.975 11.276 11.328 11.131 11.154 11.546 11.211 11.405 11.333 11.314 11.37 11.517 11.461 11.437 11.557 11.377 11.365 11.514 11.473 11.409 11.308 11.257 11.555 11.351 11.237 11.031 11.242 11.141 11.556 11.434 10.895 11.705 11.292 11.633 11.531 11.696 11.053 11.585 11.618 11.482 11.491 11.331 11.522 11.43 11.669 11.752 11.548 11.878 11.595 11.683 11.463 11.275 11.354 10.974 11.643 11.245 11.336 11.581 11.318 11.4 11.263 11.358 11.316 11.136 11.207 11.435 11.44 11.323 11.644 11.654 11.554 11.472 11.435 11.879 12.165 11.596 11.554 11.591 11.411 11.284 11.462 11.017 11.61 11.438 11.354 11.143 11.365 11.396 11.42 11.398 11.244 11.231 11.092 11.666 11.329 11.222 11.301 11.883 11.302 11.603 11.616 11.353 11.662 11.14 11.438 11.194 11.234 11.42 11.656 11.344 11.382 12.163 11.38 11.188 11.328 11.354 11.62 11.346 11.56 11.238 11.712 11.823 11.382 11.227 11.311 11.187 11.357 11.272 11.186 11.401 11.152 11.45 11.137 11.601 11.583 11.419 11.644 11.818 11.489 11.885 12.193 11.233 11.099 11.144 11.153 11.231 11.299 11.345 11.453 11.219 11.237 11.394 11.459 11.521 11.575 11.437 11.584 11.485 11.468 11.644 11.173 11.456 11.446 11.241 11.217 11.442 11.464 11.505 11.18 11.467 11.415 11.833 11.498 11.502 11.703 11.775 12.006 11.392 11.332 11.276 11.438 11.659 11.453 11.487 11.318 11.411 11.675 11.309 11.24 11.664 11.929 11.169 11.667 11.247 11.435 11.096 11.719 11.478 11.5 11.509 11.593 11.166 11.244 11.226 11.328 11.4 11.484 11.483 11.364 11.52 11.388 11.42 11.545 11.913 11.407 11.637 11.662 11.076 11.086 11.29 11.244 11.601 11.328 11.458 11.844 11.469 11.373 11.417 11.654 11.361 11.294 11.484 11.253 11.292 11.582 11.59 11.542 11.623 11.8 11.489 11.268 11.583 11.531 11.09 11.632 11.408 11.444 11.341 11.327 11.22 11.348 11.21 11.177 11.369 11.332 11.611 11.327 11.543 11.237 11.267 11.257 11.387 11.752 11.376 11.483 11.443 11.449 12.193 11.54 11.153 11.547 11.464 11.229 11.405 11.343 11.618 11.204 11.788 11.647 11.487 10.913 11.295 11.504 11.276 11.388 11.247 11.543 11.836 11.078 11.803 11.191 11.209 11.67 11.539 11.532 11.304 11.31 11.642 11.393 11.591 11.765 11.351 11.18 11.412 11.092 11.343 10.903 11.717 11.728 340.1258000_MZ Lactosamine Un 1.0 None None None None Lactosamine is a disaccharide composed of galactose b1,4-linked to N-acetylglucosamine, and is a common constituent of complex N-linked glycans in metazoans. Unmodified terminal lactosamine, however, is less typical in tissues, since it is often further modified by additional substitutions, such as fucose, sialic acid, or sulfate to form a number of significant receptor and signaling molecules. Lactosamine-containing glycans are also required for proper targeting and maintenance of olfactory axons, and may also function in other sensory regions.(PMID: 17111357). C12H23NO10 None None None 10.873 10.723 11.345 10.893 10.8 10.605 10.779 11.317 10.633 10.884 10.65 10.804 10.772 13.154 11.107 10.978 11.16 11.225 11.114 11.38 10.577 10.872 10.86 11.525 10.861 11.298 11.077 10.993 11.119 11.49 11.403 11.278 10.909 11.008 11.202 10.706 10.943 10.862 11.501 10.906 10.904 10.815 10.792 10.782 11.597 11.062 11.287 10.989 11.253 11.191 11.341 11.386 10.963 11.02 10.747 10.842 10.507 10.81 10.804 10.415 11.185 10.902 10.838 10.829 10.675 10.747 11.019 10.869 10.974 10.475 10.637 11.218 10.821 11.157 11.468 11.023 11.305 11.334 10.775 11.299 10.82 11.474 11.394 11.137 11.019 11.164 11.265 11.382 11.101 11.379 11.435 11.401 10.76 10.872 10.861 10.897 10.735 10.849 11.138 10.813 10.855 10.965 10.709 12.0 10.718 10.837 10.644 12.745 11.081 10.879 11.221 11.228 10.862 11.203 11.002 11.023 11.196 10.796 10.852 11.494 10.735 10.793 10.721 11.343 10.883 12.953 12.453 10.779 11.239 11.367 11.133 11.193 11.298 10.756 10.669 11.339 10.669 11.707 11.906 10.847 11.386 10.829 11.124 10.824 11.258 11.037 10.831 11.702 11.089 11.752 11.893 10.858 10.78 10.637 10.943 10.746 11.0 11.02 10.847 10.993 10.646 11.059 11.528 11.111 10.805 11.171 11.349 11.018 10.906 11.22 11.26 10.875 10.823 10.582 11.203 11.035 11.126 11.523 11.172 11.399 11.145 10.977 10.97 11.072 10.954 11.043 11.213 10.881 11.053 10.926 10.92 10.704 11.063 10.832 10.966 10.893 11.385 10.989 11.069 10.649 10.768 10.959 11.107 11.055 10.79 10.763 11.156 10.916 10.904 11.245 10.875 10.91 10.892 11.17 10.724 11.06 11.354 10.866 10.698 10.647 12.643 12.48 10.771 10.826 10.877 10.979 12.316 12.398 11.251 11.241 11.313 10.897 11.203 10.795 11.2 10.77 10.776 11.166 11.07 10.547 11.081 11.58 10.938 11.027 10.998 10.96 10.96 10.775 10.574 10.775 10.625 10.861 10.897 10.893 10.762 11.321 11.288 10.926 11.263 10.839 11.251 11.086 11.146 10.832 10.927 10.718 10.758 10.908 10.878 11.296 11.109 10.957 10.902 11.341 11.246 10.682 10.396 10.889 10.863 11.025 10.995 10.942 11.331 10.972 11.027 10.604 10.304 10.896 10.798 11.091 10.998 11.057 10.999 10.837 11.16 11.064 10.686 10.824 11.022 10.757 11.162 10.938 11.773 11.308 10.859 11.072 10.823 10.924 11.169 10.864 11.033 11.348 10.743 10.739 11.313 10.784 10.8 11.101 11.079 11.17 12.658 11.137 10.711 10.89 10.96 11.041 11.18 10.762 10.59 11.646 10.672 10.979 10.886 10.984 10.753 11.51 10.622 10.737 10.999 11.126 11.087 10.996 11.292 10.965 11.23 10.922 10.776 11.356 10.799 11.322 11.162 11.101 11.181 10.924 11.294 11.028 10.936 10.562 11.023 11.167 11.131 11.291 10.698 11.048 11.175 11.034 11.04 10.484 10.644 10.635 11.117 10.623 10.799 10.752 10.849 10.849 10.739 11.247 11.16 11.236 10.94 10.655 10.669 11.179 10.926 10.811 11.345 11.068 11.017 10.971 11.323 10.938 11.153 10.947 10.81 10.513 11.24 11.06 11.046 10.709 10.9 10.698 10.913 10.785 10.685 10.84 11.083 10.9 10.973 11.055 11.028 11.356 10.79 11.191 11.181 10.731 10.752 11.074 10.996 10.424 10.67 10.883 10.861 10.858 11.063 10.886 10.822 11.114 10.732 10.88 11.092 10.935 10.75 10.932 10.829 11.036 10.769 11.009 10.93 10.659 11.289 11.364 11.011 11.025 11.176 10.878 11.131 11.304 11.728 11.063 10.965 11.014 11.067 11.079 11.183 11.07 10.716 11.091 10.975 11.795 11.334 11.097 11.004 11.1 14.889 10.888 10.806 13.979 12.403 10.933 10.884 10.832 10.847 10.635 10.649 10.86 10.936 11.149 11.403 11.144 11.075 10.76 11.142 10.735 10.584 10.818 10.995 11.174 10.967 10.481 11.001 10.781 10.707 11.016 11.29 10.854 11.131 10.702 10.976 10.534 11.111 11.526 11.194 10.764 10.966 10.694 11.113 11.027 10.781 10.863 11.134 11.13 10.889 11.125 11.125 10.978 10.808 11.19 11.042 10.96 11.0 11.1 11.332 11.072 11.325 11.308 11.152 10.959 11.203 10.721 11.057 11.059 11.06 11.024 11.117 11.171 11.376 10.716 10.875 10.726 11.728 10.878 10.646 11.19 11.046 11.496 11.096 11.384 11.142 11.146 11.135 11.125 11.017 10.948 11.288 11.171 10.964 10.996 11.37 11.353 11.131 10.92 11.267 11.141 10.884 11.408 10.898 11.266 11.321 10.449 11.212 11.021 10.983 10.639 10.717 10.962 10.914 11.295 11.307 11.362 10.701 10.483 11.193 10.954 11.356 10.869 10.836 10.953 11.224 11.366 11.171 11.215 10.742 11.101 11.267 10.684 10.529 11.391 10.673 10.585 10.726 11.138 11.12 11.382 11.237 11.455 10.748 10.748 341.1083159_MZ D-Maltose Un 1.0 None None None None Maltose, or malt sugar, is a primary disaccharide in the human diet formed from two units of glucose joined with an alpha (1->4) linkage. It is the second member of an important biochemical series of glucose chains. The addition of another glucose unit yields maltotriose, Further additions will produce dextrins, also called maltodextrins, and eventually starch. Maltose can be broken down into two glucose molecules by hydrolysis in living organisms. At the surface of the small intestine, the brush border enzymes maltase, breaks down maltose. (PMID: 14522745). C12H22O11, Melibiose, Cellobiose, Alpha-Lactose, Sucrose, Lactulose, Trehalose, Isomaltose, Galactinol, 3-b-Galactopyranosyl glucose, Epimelibiose, Turanose, Kojibiose None None None 19.679 15.649 14.902 14.891 14.913 19.82 14.056 15.378 15.339 16.07 18.376 15.406 16.426 14.436 15.925 16.954 15.852 14.862 14.488 14.881 15.702 15.821 15.547 14.497 16.113 15.602 16.12 12.827 17.219 14.244 15.398 16.702 14.856 15.244 14.989 18.826 19.438 14.141 14.688 16.37 14.596 13.322 15.201 16.049 15.399 16.458 19.883 14.737 15.669 14.531 15.705 20.972 19.339 16.286 18.88 16.559 14.716 15.027 15.382 15.733 15.58 15.52 21.583 15.19 15.643 16.285 16.026 16.765 15.456 15.694 20.804 19.613 15.632 19.603 19.299 16.492 14.747 14.521 17.466 17.095 14.791 20.448 19.253 18.77 18.422 13.539 20.541 15.455 15.092 14.848 14.301 18.497 19.048 19.113 13.827 16.318 19.249 20.538 15.016 14.857 15.334 18.927 14.984 18.379 19.683 19.959 19.638 16.269 15.41 16.604 15.05 15.82 16.51 15.952 13.979 15.402 18.32 17.922 20.989 14.552 18.697 19.277 15.027 14.747 19.012 16.394 15.269 18.802 18.401 18.691 19.386 18.694 16.671 15.435 15.276 20.566 18.786 17.756 18.015 16.573 16.251 15.567 19.987 14.826 19.695 20.361 19.177 19.965 14.033 15.846 14.06 18.145 14.499 14.974 17.518 16.341 14.91 18.942 15.628 15.196 15.793 15.236 15.88 15.849 20.05 18.208 15.994 18.937 18.533 14.691 15.883 14.721 14.309 14.457 15.076 17.086 15.18 15.628 16.043 15.2 17.778 16.886 15.231 16.707 15.919 15.623 19.022 19.249 18.858 20.085 19.358 19.626 16.541 16.423 17.883 19.345 20.253 19.404 14.537 15.186 15.995 14.695 14.032 15.132 18.746 18.978 14.395 15.527 17.935 19.693 18.335 15.172 14.984 15.607 16.204 14.975 14.901 15.777 14.735 14.944 15.524 15.265 14.663 17.19 13.924 18.606 15.864 16.43 20.03 19.145 18.966 20.149 15.28 15.036 19.672 19.47 19.659 20.136 14.385 19.946 15.447 16.907 15.488 16.594 16.119 15.872 15.759 14.86 15.15 14.86 16.931 19.892 20.211 18.653 14.918 16.281 15.533 16.901 15.334 19.224 15.259 18.827 16.36 18.592 18.986 14.975 15.679 15.376 13.837 14.043 14.696 15.148 14.857 15.082 17.361 16.488 15.073 15.891 16.096 19.136 19.61 15.913 16.352 14.559 14.888 15.436 16.144 15.958 15.855 14.989 14.848 15.298 15.423 18.839 18.676 18.534 16.698 17.248 16.148 19.738 13.796 16.159 14.948 16.64 16.786 14.722 15.318 17.866 17.281 14.264 16.587 17.167 15.713 15.65 16.311 15.075 14.586 16.042 13.31 14.997 15.177 15.6 18.731 20.559 20.446 19.632 19.685 14.437 13.913 19.901 14.589 18.449 17.23 15.487 17.031 16.064 16.844 18.665 15.617 19.61 19.937 19.768 19.002 14.742 14.572 19.492 20.144 14.432 14.411 15.315 20.096 20.169 19.844 18.742 22.9 19.843 14.665 14.917 20.678 16.059 14.053 14.679 14.483 18.118 17.131 14.218 15.291 15.535 15.247 16.124 14.786 17.156 19.902 19.24 14.907 16.981 14.708 15.724 16.704 14.69 18.396 15.774 16.092 15.826 14.808 14.116 14.649 14.002 19.599 19.294 19.188 19.792 14.466 14.914 14.341 14.271 19.003 19.171 14.594 15.202 14.785 15.089 17.298 18.997 18.8 15.066 16.015 18.049 16.201 15.956 18.485 14.281 17.496 18.457 19.876 18.342 14.971 15.502 17.129 15.205 18.431 20.185 20.242 18.537 15.188 18.945 19.699 19.669 15.392 14.083 19.919 19.861 19.174 19.493 19.815 18.891 19.113 18.925 19.222 19.722 20.904 19.431 19.641 19.862 14.039 20.06 19.696 20.204 18.681 16.363 15.777 14.331 19.368 19.771 19.478 16.786 15.813 15.017 15.444 15.135 17.059 15.339 18.815 14.447 15.882 16.52 15.266 15.633 14.883 16.471 18.973 15.074 13.83 15.274 19.401 19.822 15.064 14.653 16.271 14.091 13.884 21.248 14.921 15.622 15.247 14.289 18.853 18.134 15.661 15.769 15.995 16.962 15.945 14.648 21.369 16.666 15.136 16.237 14.459 15.108 15.253 14.52 16.593 15.296 14.782 14.723 15.722 17.395 15.454 14.996 14.581 16.032 19.143 19.196 20.156 14.995 14.179 14.089 14.729 14.861 14.531 15.274 14.285 19.735 15.003 14.873 14.462 14.574 15.557 14.703 14.968 19.018 19.017 14.345 13.994 15.358 16.323 18.852 18.839 18.954 17.106 15.281 14.374 14.628 15.434 15.792 14.77 14.585 19.817 14.644 19.252 19.39 15.104 16.487 16.731 15.055 17.767 17.888 15.237 20.3 13.515 14.921 17.513 18.718 16.155 18.978 14.005 15.145 20.317 14.506 20.37 20.498 18.366 20.782 19.174 16.363 16.232 17.377 17.565 14.765 16.156 15.35 15.98 16.307 15.591 15.652 15.998 18.573 15.344 14.98 15.147 15.32 14.904 15.233 14.643 18.864 15.031 15.08 13.794 15.956 14.536 18.741 19.137 18.379 19.274 18.915 14.642 14.757 343.0656219_MZ Thiamine monophosphate Un 1.0 None None None None C12H17N4O4PS None None None 11.7 11.35 11.391 11.749 11.432 11.706 11.224 11.293 11.289 11.688 11.357 11.158 11.352 11.688 11.934 11.839 11.463 11.221 11.285 11.643 11.336 11.344 11.326 11.179 11.268 11.414 11.554 12.052 11.376 11.144 12.184 11.744 11.369 11.891 11.218 11.474 11.583 11.727 11.311 11.446 11.375 10.987 11.583 11.598 11.984 11.349 11.723 11.376 11.804 11.669 11.492 12.291 11.088 12.054 11.394 11.104 11.583 11.214 11.523 11.516 11.86 11.555 11.994 11.471 11.551 11.255 11.587 11.526 12.074 11.327 12.016 11.608 11.976 11.443 11.723 11.432 11.012 11.112 10.969 11.111 11.681 12.077 11.686 11.601 11.255 11.093 11.673 11.616 11.415 11.467 11.427 11.574 11.551 11.554 12.045 11.212 11.837 12.285 11.396 11.141 11.74 12.002 11.095 11.487 11.523 11.809 12.205 11.403 11.511 11.368 11.735 11.918 11.361 11.441 12.177 11.908 11.543 11.51 11.218 11.633 11.477 11.574 11.582 11.32 11.583 11.674 11.54 11.375 11.333 11.306 11.65 11.628 12.028 11.578 11.865 12.141 11.635 11.476 11.788 11.39 11.382 11.587 12.021 11.584 11.661 11.959 12.008 11.622 11.226 11.314 11.487 11.145 11.321 11.403 11.193 11.362 11.759 11.36 11.471 11.396 11.143 11.234 11.751 11.759 11.779 11.468 11.539 11.446 11.393 11.207 11.449 11.45 11.302 11.531 11.696 11.483 11.507 11.433 11.342 11.499 11.278 11.203 11.526 11.402 11.445 11.107 11.555 11.782 11.614 11.846 11.559 11.466 11.309 11.667 11.22 11.469 11.83 11.711 11.166 11.073 11.631 11.38 11.049 11.418 11.361 11.776 11.898 11.185 11.529 11.486 11.535 11.513 11.096 11.553 11.352 11.428 11.28 11.652 11.508 11.741 11.508 11.579 11.411 11.844 11.158 11.981 11.879 11.74 11.611 11.238 11.378 11.703 11.366 11.264 11.776 11.484 11.643 12.041 11.126 11.773 11.45 11.678 11.374 11.633 11.668 11.978 11.365 11.331 11.341 11.569 11.451 11.761 12.0 11.55 11.766 11.28 11.393 11.403 10.754 11.183 11.163 11.354 11.388 11.141 11.449 11.33 11.55 11.378 12.02 11.864 10.937 12.079 11.727 11.444 11.827 11.127 11.697 11.815 11.697 11.707 11.693 11.345 11.35 11.235 11.291 11.107 11.11 11.312 11.236 11.339 11.993 11.611 11.512 11.891 11.694 11.783 11.311 11.872 11.614 11.989 11.234 11.54 11.512 11.903 11.575 11.304 11.55 11.904 12.088 11.459 12.325 11.86 11.38 11.534 11.337 11.593 11.672 11.264 11.527 11.67 11.607 11.698 11.534 12.163 12.143 11.71 11.593 11.302 10.972 11.619 11.368 11.681 11.542 11.529 11.513 12.003 11.855 11.83 11.492 11.686 11.671 11.934 12.001 11.637 11.611 11.619 11.908 11.59 11.682 11.506 11.692 11.615 11.787 11.323 11.905 11.649 11.558 11.298 12.856 11.444 11.462 11.364 11.527 11.771 12.06 11.566 11.387 11.178 11.208 11.086 11.56 11.226 11.782 11.935 12.092 11.427 11.416 11.327 11.692 11.382 11.343 11.29 11.272 11.254 11.294 11.777 11.32 11.172 12.213 11.701 11.537 11.621 11.47 11.353 11.133 11.081 11.724 11.563 11.448 11.278 11.227 11.583 11.098 11.521 11.229 11.222 11.246 11.333 11.375 12.304 11.593 11.587 11.239 11.993 11.839 11.634 11.166 11.656 11.244 11.334 11.479 11.894 11.734 11.457 11.212 11.684 11.898 11.932 11.167 11.417 12.129 11.533 11.665 11.622 11.536 11.803 11.63 11.627 12.189 11.864 12.17 11.487 11.998 11.761 11.217 11.889 11.879 12.071 11.584 11.148 11.382 11.56 11.403 11.923 11.588 11.187 12.011 11.455 11.248 11.53 11.637 11.294 11.16 11.232 11.946 12.18 11.575 11.582 11.612 11.418 11.957 11.289 10.903 11.219 11.913 11.912 11.715 11.804 11.477 11.587 11.305 11.613 11.431 11.482 11.2 11.464 11.474 11.156 11.444 11.169 11.668 11.361 11.914 11.43 11.466 11.124 11.475 11.184 11.026 11.111 11.391 11.437 11.475 10.908 11.311 11.638 11.709 11.939 11.802 11.817 11.543 11.593 11.798 11.539 11.862 11.844 11.312 11.514 11.447 11.454 11.475 11.329 11.563 11.745 11.603 11.569 11.181 11.719 11.292 11.228 11.617 11.182 11.77 11.402 11.942 11.341 11.652 11.591 11.54 11.396 11.644 11.523 11.873 11.537 11.494 11.632 11.28 11.41 12.027 11.86 11.714 11.503 11.365 11.945 11.513 11.682 11.437 11.337 11.184 11.585 11.26 11.667 12.018 11.606 11.25 11.459 10.87 11.415 11.389 11.448 12.107 11.841 11.781 11.493 11.603 11.197 11.873 11.38 11.59 11.474 11.498 11.523 11.691 11.433 11.253 11.801 11.923 11.59 11.348 11.384 11.312 11.63 11.555 11.584 11.466 11.53 11.58 11.496 11.467 11.633 11.515 11.685 11.697 11.776 11.734 11.356 11.241 11.266 344.0391853_MZ cGMP Un 1.0 None None None None C10H12N5O7P None None None 12.977 15.876 13.342 14.405 13.62 12.566 13.04 13.418 15.043 12.416 13.734 13.46 13.164 13.928 15.036 13.374 13.289 13.003 13.12 13.632 12.818 12.127 12.303 13.427 13.129 13.757 12.509 15.865 13.261 14.3 14.445 14.308 13.605 14.301 13.656 13.034 14.793 14.453 13.494 13.208 13.307 13.784 15.012 15.401 14.094 13.431 12.25 13.576 13.606 13.796 13.612 13.425 13.185 14.504 13.527 12.572 15.124 13.591 14.156 15.116 14.93 14.118 13.561 13.488 14.352 12.994 13.502 13.32 14.772 14.857 12.83 14.017 14.929 13.304 13.097 13.504 13.25 12.739 14.749 12.493 14.051 12.873 13.166 13.338 13.003 13.209 13.053 12.984 13.033 12.887 14.371 13.302 13.541 14.447 14.89 12.688 13.231 14.814 13.122 13.442 14.939 14.93 13.53 13.197 13.344 15.817 15.898 12.73 13.431 13.706 14.755 15.005 12.859 13.478 15.282 13.61 12.944 12.325 12.372 13.131 12.659 13.145 13.841 12.878 13.098 12.724 12.417 15.834 12.803 12.303 12.698 13.254 12.459 13.18 12.775 12.821 14.232 11.655 11.911 14.859 13.567 14.963 12.872 15.14 12.575 13.642 14.304 13.152 13.631 13.643 14.089 12.771 15.261 15.658 13.607 12.962 13.863 13.21 14.167 13.417 13.392 13.156 14.483 14.649 12.95 13.251 12.579 13.249 13.371 13.721 13.146 13.259 13.395 14.206 13.673 14.003 13.609 13.494 13.035 13.481 12.876 12.931 13.618 13.208 13.382 13.146 14.274 13.897 13.06 14.563 13.239 13.518 13.564 14.351 13.453 13.124 12.695 13.387 13.325 13.259 14.025 13.68 12.976 13.298 13.449 13.15 14.908 13.413 13.448 13.526 13.66 13.491 12.773 12.863 14.451 13.19 12.915 13.729 14.246 14.578 12.561 12.845 13.514 13.979 13.972 14.455 12.298 12.25 12.904 12.849 12.409 13.853 13.544 13.132 14.275 13.436 13.035 13.954 13.286 14.248 13.37 13.281 13.053 13.003 14.447 15.89 12.96 12.879 13.223 13.11 13.276 13.618 12.877 14.565 15.419 12.88 13.265 12.752 12.853 13.07 13.253 13.288 15.467 12.999 13.557 14.105 13.938 13.671 15.493 13.734 12.845 15.38 15.095 13.647 13.317 12.735 15.104 14.214 14.571 14.085 13.494 13.484 13.15 12.856 13.36 13.703 13.612 13.3 13.329 13.35 14.653 14.443 13.876 15.02 14.039 14.497 13.069 14.585 14.441 13.548 12.958 13.545 13.256 13.984 14.908 13.911 14.64 14.389 14.787 13.467 15.074 14.368 13.022 13.278 13.192 14.035 14.119 13.363 13.216 13.724 13.443 13.447 13.107 14.165 14.056 13.852 13.812 15.669 15.059 12.272 13.603 14.783 14.718 14.895 13.875 14.581 12.979 13.357 13.233 13.393 13.085 12.993 13.9 14.833 13.679 13.075 13.216 13.101 13.421 14.529 12.863 13.204 13.093 13.224 13.094 13.798 13.572 12.841 12.651 12.865 13.46 14.881 14.581 14.623 13.826 13.31 13.4 13.628 13.477 13.283 13.414 14.736 14.168 13.767 15.31 13.878 14.423 12.85 14.495 13.83 13.62 13.174 14.671 12.99 12.891 15.18 13.369 14.307 15.111 13.674 13.636 12.432 13.236 13.668 14.549 13.286 13.971 12.596 13.185 13.569 12.991 16.057 12.973 12.64 12.645 13.616 12.588 13.239 12.871 14.408 13.276 13.811 13.082 13.93 13.371 14.443 13.316 13.19 13.24 15.123 15.071 13.506 12.998 12.727 13.203 13.306 12.699 13.034 13.457 13.491 14.591 13.342 13.16 13.074 13.202 13.202 13.14 13.868 13.575 13.503 14.522 13.251 14.743 14.095 12.952 13.626 13.533 13.021 12.818 13.069 13.52 13.136 12.53 13.057 12.677 12.836 14.52 13.025 13.294 12.822 12.941 12.888 12.888 12.86 14.376 14.883 13.679 12.841 14.73 13.639 12.9 13.073 12.994 13.485 13.366 13.443 14.061 13.844 13.072 13.018 13.234 14.786 13.454 15.63 13.703 13.052 13.331 12.922 13.804 13.31 15.047 14.355 14.732 13.518 13.198 13.206 13.435 12.872 12.85 13.298 13.626 13.086 13.112 12.085 13.589 14.436 14.326 15.043 14.59 14.609 14.396 13.667 13.422 13.98 14.131 14.084 13.312 13.889 13.736 14.417 13.617 12.947 13.807 14.264 13.891 14.467 13.6 14.877 13.248 13.237 13.944 11.829 14.865 13.271 14.663 13.304 12.973 14.644 14.265 14.072 15.199 16.129 13.472 13.699 13.381 13.343 13.547 14.214 14.011 14.34 13.781 12.994 13.659 14.47 12.908 15.062 13.236 13.932 13.12 13.422 13.199 14.535 13.683 12.922 12.83 13.656 12.535 13.18 13.937 14.91 15.034 13.564 15.067 15.067 14.946 13.639 14.038 13.88 13.103 13.953 15.155 16.191 15.981 13.28 12.859 15.255 15.787 14.173 14.763 13.518 13.758 13.466 14.578 14.216 13.782 14.251 14.87 14.526 14.855 15.609 14.707 13.695 14.472 13.121 13.25 13.376 13.651 13.562 346.0560069_MZ Adenosine monophosphate Un 1.0 None None None None Adenosine monophosphate, also known as 5'-adenylic acid and abbreviated AMP, is a nucleotide that is found in RNA. It is an ester of phosphoric acid with the nucleoside adenosine. AMP consists of the phosphate group, the pentose sugar ribose, and the nucleobase adenine. AMP can be produced during ATP synthesis by the enzyme adenylate kinase. AMP has recently been approved as a 'Bitter Blocker' additive to foodstuffs. When AMP is added to bitter foods or foods with a bitter aftertaste it makes them seem 'sweeter'. This potentially makes lower calorie food products more palatable. C10H14N5O7P, 2'-Deoxyguanosine 5'-monophosphate, 3'-AMP, Adenosine 2'-phosphate None None None 18.324 17.045 16.627 19.177 18.319 14.872 15.691 18.197 18.195 17.294 19.967 17.493 18.746 17.861 18.813 17.613 17.761 17.67 17.942 17.756 17.219 14.752 18.004 18.267 18.405 18.692 16.38 19.233 16.477 16.149 18.153 17.755 17.898 18.004 17.087 17.973 18.127 17.781 17.235 17.746 18.028 15.663 17.763 18.55 18.627 17.428 17.054 16.549 19.108 19.095 17.358 17.998 17.044 18.273 17.922 16.909 18.3 17.507 16.127 17.571 18.908 18.789 18.305 18.485 18.674 18.222 18.539 17.482 17.734 15.872 15.653 17.447 17.775 17.073 17.384 17.736 15.568 17.171 16.889 18.382 15.313 18.315 16.877 16.895 16.535 15.885 16.44 17.162 17.696 18.349 17.086 17.479 17.885 18.088 17.821 17.498 18.748 17.283 18.591 17.626 18.979 18.309 14.591 17.421 18.413 17.485 18.361 18.678 17.768 18.118 17.708 17.601 17.104 17.225 19.253 18.031 16.037 14.223 16.211 16.424 17.766 18.117 17.712 18.14 18.72 14.692 15.255 15.022 18.546 17.44 19.706 18.857 16.448 16.455 18.215 17.231 17.506 15.309 15.336 17.066 17.641 19.405 15.777 17.654 17.656 17.485 17.596 17.551 16.885 16.873 17.035 17.667 18.198 18.385 17.635 14.513 17.319 18.431 17.825 17.652 15.904 17.889 18.426 18.074 17.796 18.765 17.604 17.184 16.92 17.328 16.229 17.677 17.815 16.721 17.787 17.873 14.889 16.941 16.168 18.463 16.215 15.185 16.605 16.701 18.115 17.648 17.637 17.646 17.4 17.422 17.501 18.122 18.037 18.503 17.216 17.789 18.358 17.754 17.721 17.676 16.887 17.89 16.517 16.55 17.929 18.017 18.313 17.075 17.754 17.441 17.619 17.524 16.6 19.273 18.221 17.468 18.398 16.463 18.684 18.499 14.912 15.126 17.734 18.813 19.037 18.778 15.274 15.024 17.573 16.277 15.348 16.154 17.11 16.692 18.514 17.691 17.678 18.331 16.904 18.291 17.14 17.915 17.231 17.625 18.139 18.992 16.212 17.539 17.179 17.588 17.064 18.162 18.625 17.61 18.775 17.22 17.889 17.165 16.188 18.522 17.746 17.171 17.029 17.489 17.636 18.09 16.657 14.108 19.019 19.841 16.888 18.154 19.521 18.061 17.061 14.892 15.239 19.438 18.536 17.605 18.191 16.972 15.258 15.768 18.49 18.223 17.758 16.674 16.515 17.052 16.366 16.952 17.224 16.63 17.49 16.99 18.067 18.828 18.392 18.373 14.932 14.57 14.37 18.159 17.218 17.353 17.389 18.845 17.849 15.146 19.354 17.11 18.522 17.483 17.511 17.633 17.367 15.964 17.193 17.386 18.498 18.798 17.647 18.028 18.296 18.297 18.581 19.052 18.108 17.618 17.553 18.136 17.674 17.252 18.082 18.099 17.591 14.602 18.177 17.683 17.898 18.112 18.533 17.702 17.947 17.392 17.98 18.211 18.397 17.663 17.257 16.842 17.362 17.699 18.482 18.129 17.756 17.91 19.756 17.532 17.741 18.322 17.564 18.291 17.812 17.611 17.666 16.469 18.911 17.809 14.79 17.423 17.481 17.878 18.38 16.014 16.772 18.106 18.477 17.841 17.733 16.531 18.749 16.95 17.234 17.827 18.176 17.856 17.891 17.755 17.755 17.628 17.799 17.72 17.33 17.331 17.859 16.209 17.862 18.164 17.6 17.766 17.247 17.73 17.116 18.017 16.34 17.019 17.602 17.92 15.435 18.198 17.11 18.552 18.52 18.118 15.847 17.253 17.537 15.539 17.36 19.146 17.643 17.238 17.572 17.378 17.838 17.639 16.575 17.901 18.279 17.456 18.058 16.519 17.991 17.661 17.856 17.701 17.889 17.707 18.777 16.101 17.499 18.071 16.161 17.841 17.673 18.588 17.694 16.764 17.266 15.406 16.221 17.916 17.425 16.41 19.019 16.961 18.424 17.603 16.989 16.981 16.782 17.041 18.411 18.023 16.02 17.456 18.427 16.946 17.664 17.165 15.068 14.803 18.139 18.45 17.895 17.918 16.636 17.727 17.526 17.103 16.454 16.734 17.89 18.263 17.021 17.259 16.863 17.744 17.411 16.576 16.898 14.866 14.601 17.754 17.284 17.593 17.36 17.546 15.949 17.529 17.284 14.934 16.79 18.263 17.106 17.578 17.381 17.361 17.758 17.79 18.34 17.581 17.092 17.28 16.946 17.199 16.975 17.12 17.29 16.136 17.579 17.212 17.613 17.6 17.744 17.296 15.556 17.733 18.008 13.737 17.238 18.908 19.356 17.348 17.689 17.768 17.87 18.063 17.389 18.069 17.865 17.9 17.444 17.759 17.815 17.828 17.846 17.801 16.825 17.211 17.427 18.083 16.881 17.969 17.71 16.921 17.899 17.543 19.319 17.054 15.33 17.382 18.094 18.342 17.182 18.143 17.263 16.836 18.294 17.527 18.372 17.113 17.423 17.609 18.241 17.825 16.995 17.829 17.615 18.083 18.483 17.025 19.215 19.666 19.454 17.027 16.654 17.26 17.648 17.963 18.287 17.742 18.283 17.54 17.42 17.446 17.695 17.359 17.874 17.504 17.467 18.302 18.39 17.304 18.152 17.692 347.0398567_MZ Inosine 2'-phosphate Un 1.0 None None None None Inosine 2'-phosphate is an inosine nucleotide containing a pyrophosphate group esterified to C2 of the sugar moiety. Inosine 2'-phosphate is a product of 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2',3'-cyclic phosphate + H2O <-> nucleoside 2'-phosphate. 2',3'-cyclic nucleotide 3'-phosphodiesterase is a myelin-associated enzyme that makes up 4% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration. C10H13N4O8P, Inosinic acid None None None 15.528 15.513 15.136 15.892 15.759 12.482 14.731 16.033 16.177 16.164 16.733 15.663 16.219 15.854 15.943 14.852 14.139 15.279 14.667 15.269 15.015 12.71 15.473 16.353 15.709 15.499 13.826 15.801 15.299 15.132 15.569 15.59 16.135 15.919 15.606 14.428 15.52 14.89 14.636 15.253 14.492 14.282 15.937 15.814 15.507 15.443 14.388 15.462 16.005 16.0 14.979 15.065 14.915 15.767 15.096 15.192 15.437 15.819 15.291 15.438 16.488 15.567 15.549 15.762 15.301 15.99 15.544 15.017 16.266 14.467 14.081 15.209 15.148 14.411 14.767 15.138 14.058 15.015 15.023 16.068 13.476 15.886 14.985 15.054 13.934 14.755 13.798 15.356 15.527 15.36 15.16 15.118 15.235 14.779 15.311 15.118 15.847 15.256 16.236 16.02 16.055 15.618 13.892 14.072 15.79 14.847 15.379 15.827 15.489 15.577 15.106 14.592 15.332 14.83 16.207 15.656 14.164 12.219 13.932 14.488 15.708 15.919 15.101 14.99 14.966 12.864 13.235 12.545 15.579 15.523 15.438 15.989 14.669 14.299 15.655 15.224 15.058 12.618 12.612 13.999 15.438 15.665 13.799 14.596 15.985 15.417 15.523 15.627 14.922 15.685 15.565 15.04 15.784 16.013 15.482 14.253 16.156 15.916 15.234 15.214 15.185 15.73 14.733 15.729 16.004 15.443 15.909 15.598 15.173 15.866 13.836 16.001 15.777 15.16 15.453 15.259 13.524 15.389 15.288 15.971 14.774 13.558 14.698 14.005 15.774 15.604 15.604 15.362 15.011 15.508 15.225 14.955 15.508 15.427 15.075 15.479 16.271 15.877 15.6 15.162 14.747 15.676 15.412 15.332 15.91 15.43 16.608 15.498 16.593 15.303 16.052 15.901 15.424 16.652 15.681 15.185 16.014 14.372 15.916 15.548 12.215 13.181 15.456 16.579 16.008 16.272 13.429 13.628 15.87 15.273 13.509 14.241 15.614 15.112 15.543 14.534 15.932 16.145 15.243 15.451 15.117 14.921 15.825 15.325 15.538 15.373 14.24 15.259 15.609 15.357 14.854 16.498 16.392 15.69 16.293 14.711 16.213 15.222 15.647 16.546 15.661 15.354 14.882 14.819 14.091 15.782 15.302 13.596 15.651 16.726 15.131 15.106 15.931 15.838 15.013 14.088 13.609 15.833 14.931 16.017 15.975 14.09 12.957 14.868 16.405 15.817 15.765 14.71 14.933 15.228 14.564 15.504 14.548 14.947 15.509 15.45 14.248 16.155 15.992 16.501 13.307 12.956 13.505 15.38 14.757 15.154 14.956 15.624 15.497 14.075 15.806 14.493 15.797 14.053 14.204 15.135 15.057 14.858 16.031 14.77 15.171 16.469 16.136 15.582 15.588 15.582 15.586 16.16 16.146 14.442 15.869 15.43 15.687 15.123 15.639 15.198 15.529 12.727 15.702 14.278 14.723 15.539 15.419 15.485 15.568 16.054 15.401 15.86 15.84 14.666 14.978 14.469 14.771 14.371 15.883 14.807 15.303 15.065 15.169 15.423 14.946 14.464 13.968 15.814 15.519 14.497 15.302 14.3 16.509 16.044 12.731 16.076 15.662 16.249 16.049 14.588 15.372 15.963 15.968 15.343 15.568 15.285 16.015 15.286 15.383 15.656 15.375 15.755 15.793 15.895 16.205 15.369 14.498 14.689 16.202 15.848 16.513 15.295 15.793 15.555 15.708 15.999 14.875 16.199 15.199 15.734 15.024 15.626 15.592 14.735 13.193 14.644 14.997 15.772 15.262 15.608 14.618 15.196 14.896 14.402 14.651 15.911 15.947 15.742 15.697 15.541 15.88 15.536 15.401 15.481 16.259 14.989 16.148 15.821 15.995 15.343 15.031 15.023 15.41 14.845 15.721 14.728 15.101 15.069 14.946 14.942 15.089 15.696 15.508 14.645 14.484 14.361 15.09 15.417 15.158 14.237 16.349 15.112 15.905 16.162 15.588 15.564 14.361 15.271 15.657 15.563 13.8 15.864 15.83 14.292 15.345 14.682 14.223 13.721 16.724 16.368 15.73 15.965 14.879 15.594 15.712 16.036 15.683 14.738 15.672 16.713 15.49 15.268 14.998 15.647 15.312 14.944 14.643 13.399 13.216 14.446 16.135 15.957 15.425 15.73 14.369 15.408 14.514 14.028 14.408 15.685 15.32 15.178 15.641 15.627 15.578 15.164 15.664 15.411 15.804 15.602 14.884 15.734 15.531 15.69 15.873 14.81 15.556 14.197 15.039 15.032 15.916 15.811 14.267 16.048 15.631 12.295 15.228 16.058 16.287 15.823 15.887 14.626 14.54 15.297 15.039 16.197 15.82 15.881 15.485 14.784 14.321 14.863 15.475 15.295 14.92 14.997 15.657 15.935 14.529 15.606 15.115 15.594 15.571 14.853 16.78 14.672 14.198 15.062 14.563 16.216 12.84 16.252 15.832 14.783 15.143 15.329 16.021 15.031 15.04 15.174 15.259 15.776 15.32 15.552 15.071 15.532 15.521 15.116 16.594 16.036 16.108 15.341 15.238 15.578 15.408 16.002 15.801 15.639 14.946 15.262 14.727 15.36 15.599 15.014 14.671 15.689 16.14 15.248 16.078 14.113 15.155 15.78 347.2224794_MZ 3a,21-Dihydroxy-5b-pregnane-11,20-dione Un 1.0 None None None None C21H32O4 None None None 12.061 11.855 11.803 11.674 12.144 12.254 11.989 13.084 12.12 12.176 11.873 11.797 11.492 11.841 11.607 11.61 11.908 12.662 12.415 11.92 12.118 12.429 12.503 12.097 11.959 12.251 11.581 11.696 11.49 12.383 11.398 11.715 11.783 11.719 11.936 12.059 11.588 11.46 11.88 12.007 12.293 12.976 11.463 12.016 11.999 11.9 12.67 11.87 11.862 12.389 11.571 11.413 11.652 11.846 11.759 12.66 12.358 12.039 11.87 11.636 12.008 12.365 11.823 11.882 11.974 11.689 12.091 11.518 11.486 12.018 12.611 11.812 11.807 12.087 12.745 11.677 12.528 11.831 12.478 12.18 12.723 11.62 11.97 11.94 12.57 12.358 11.985 11.837 12.004 12.174 11.457 11.563 11.766 11.587 12.365 11.931 11.727 11.988 11.806 11.725 11.84 11.341 12.118 11.898 11.596 11.507 11.748 12.132 11.708 11.992 12.43 11.547 12.017 12.207 11.787 12.365 12.341 14.164 12.232 12.095 12.598 12.263 12.836 13.661 13.015 12.167 12.051 11.337 11.303 12.007 11.861 11.293 11.445 11.452 11.995 11.833 12.294 12.472 11.706 11.355 11.443 11.834 11.88 11.553 11.696 11.452 11.864 11.476 11.488 11.919 11.987 11.802 12.286 12.087 12.087 12.564 11.941 12.135 11.764 11.981 11.912 11.88 11.79 11.988 11.636 12.084 11.401 12.221 12.194 12.22 12.356 11.702 12.264 12.454 11.799 11.981 12.429 12.501 12.646 12.0 11.697 11.694 11.576 12.082 11.676 11.887 11.59 11.958 11.631 11.531 11.835 11.853 11.546 11.65 11.859 11.971 11.621 11.686 11.904 12.164 11.242 12.226 11.644 11.339 11.452 11.729 11.89 12.129 11.757 11.954 11.622 11.626 12.834 12.323 11.686 11.919 12.116 11.154 11.489 11.968 12.285 12.515 11.639 12.534 12.18 11.942 12.263 12.11 11.495 11.987 12.641 12.152 11.42 11.646 11.547 12.283 11.77 11.691 11.63 11.733 12.016 12.345 11.884 12.452 12.135 12.346 11.555 12.416 12.398 11.881 12.008 11.816 12.32 12.234 12.093 11.04 12.222 11.995 12.22 11.784 12.05 12.271 12.404 11.939 12.104 12.159 11.478 11.718 11.362 11.881 11.862 11.95 11.93 11.753 11.733 12.351 11.792 11.674 11.877 11.895 11.617 12.308 12.173 11.805 12.134 11.652 11.837 11.376 11.816 11.74 11.691 11.941 12.26 11.668 12.089 11.995 11.755 11.753 11.711 11.925 11.913 11.803 11.91 11.824 11.794 11.825 11.818 11.58 11.68 11.707 11.802 12.131 12.488 11.414 11.89 11.887 11.882 12.266 11.943 12.589 12.744 12.551 11.748 11.795 12.195 11.819 11.72 12.131 12.349 12.823 11.987 12.262 11.632 11.701 11.532 12.157 11.706 11.424 11.934 11.28 11.545 11.819 11.73 11.319 11.604 11.419 11.408 11.813 11.853 11.851 11.505 12.139 12.187 12.606 11.98 11.969 12.234 12.734 11.929 11.538 12.028 11.992 11.704 11.248 12.02 11.831 11.565 12.318 11.569 12.049 11.155 11.804 11.533 11.696 11.884 11.386 11.875 11.425 11.566 11.514 11.826 11.66 12.188 11.814 12.275 11.874 11.692 11.769 11.719 11.797 12.019 12.238 11.625 12.078 12.003 11.863 11.638 11.987 11.474 11.71 11.932 11.676 12.141 12.145 11.991 12.322 12.23 12.046 12.38 11.569 11.205 11.749 11.909 11.461 12.015 11.603 11.874 11.595 11.774 11.273 11.52 12.041 11.841 12.302 12.23 12.539 12.191 12.289 12.155 12.688 11.781 12.296 12.343 13.204 12.982 12.743 11.68 12.4 11.787 12.292 11.443 12.008 11.561 11.726 11.921 11.579 11.61 11.551 12.083 11.852 11.632 11.906 12.087 11.656 11.902 11.614 12.027 11.705 11.949 12.044 11.685 11.981 12.362 12.598 11.37 11.278 11.265 11.209 11.588 11.34 11.737 11.941 11.964 11.709 11.722 11.611 11.256 12.031 11.627 11.69 11.758 11.551 11.35 12.195 11.831 12.37 11.956 12.47 12.141 12.03 11.679 11.787 11.885 11.367 12.146 11.595 11.506 12.1 12.077 11.8 11.887 11.99 11.666 12.56 11.572 11.975 11.347 11.647 11.62 12.354 11.649 11.559 11.792 11.905 11.44 11.609 12.247 11.774 11.804 11.697 11.527 11.973 11.972 11.461 11.623 12.121 11.602 11.462 11.69 11.775 11.442 11.431 11.398 11.451 11.709 11.9 11.637 12.019 11.884 12.095 11.955 11.818 12.382 11.587 11.706 11.136 11.626 11.49 11.52 11.387 11.791 12.23 12.252 11.324 11.674 11.772 11.699 12.034 12.035 11.62 11.87 11.399 11.621 12.013 11.87 12.108 12.246 11.857 11.895 11.916 11.812 11.467 11.497 11.799 12.527 12.351 11.809 11.723 11.776 11.845 11.586 11.643 11.942 11.743 12.175 11.776 12.307 12.028 11.576 11.833 11.889 11.842 12.262 11.692 12.354 11.657 11.678 11.534 11.195 11.101 11.922 11.921 11.959 11.766 11.839 12.25 11.309 11.674 348.0871223_MZ S-(Formylmethyl)glutathione Un 1.0 None None None None C12H19N3O7S None None None 12.574 14.038 12.483 14.032 12.823 11.584 11.996 12.723 14.405 11.937 13.277 12.275 12.28 13.147 13.761 12.745 12.22 12.261 12.24 12.333 12.831 12.135 11.655 12.795 12.197 12.674 11.772 15.482 12.207 12.846 14.014 13.687 12.606 12.95 12.323 12.138 13.985 13.28 13.267 12.464 12.674 13.277 14.584 13.975 12.734 12.306 11.483 12.328 12.927 12.665 12.956 12.668 12.57 13.432 13.023 11.337 13.613 12.464 13.238 14.07 13.739 13.456 12.338 12.258 13.045 12.021 12.45 12.625 14.357 13.541 11.755 12.958 14.258 13.234 12.432 13.138 12.439 12.248 13.474 11.855 13.711 12.085 11.954 12.551 12.25 12.324 12.394 12.032 12.257 11.991 12.754 12.227 12.474 13.468 14.229 12.463 12.503 13.017 12.717 12.835 13.906 14.512 12.971 11.949 12.3 14.624 15.111 12.186 12.645 12.658 14.179 14.012 12.717 13.165 14.348 13.134 13.023 12.639 11.736 12.45 12.496 12.828 14.186 12.253 12.467 13.062 12.488 11.445 11.774 11.756 11.977 12.559 11.707 12.966 13.239 12.234 13.079 12.091 12.612 14.47 13.051 14.692 11.662 13.403 12.177 12.428 13.689 12.885 12.413 12.947 13.822 12.101 15.01 15.081 13.36 12.594 13.676 12.81 13.396 12.783 12.933 12.435 13.483 13.914 11.97 12.207 11.831 12.609 12.71 13.042 13.066 12.576 12.318 13.278 13.201 13.608 12.588 12.055 13.452 12.595 12.021 12.237 12.664 11.958 12.501 11.953 13.74 13.699 13.353 13.514 12.249 12.49 13.47 13.641 13.224 12.665 12.406 12.786 12.231 12.69 12.876 13.197 12.047 12.342 13.527 13.639 14.442 12.616 12.372 13.041 13.46 13.112 12.726 12.396 14.156 12.148 12.198 12.449 13.709 13.587 12.849 12.758 13.109 12.732 13.342 13.836 12.667 12.472 13.433 13.006 11.971 12.647 12.462 12.091 13.168 12.694 12.149 13.053 11.98 14.017 12.495 12.455 11.797 11.999 13.82 14.556 12.187 12.667 13.558 12.515 13.035 12.182 12.577 13.997 14.797 11.662 12.679 12.168 12.183 12.674 12.37 12.09 13.969 11.959 12.421 14.161 12.859 12.668 15.017 12.846 11.839 14.302 14.518 12.569 12.017 11.946 14.678 13.8 14.496 12.411 12.205 12.803 13.826 12.529 12.638 12.757 12.865 12.373 12.131 12.038 13.798 13.577 13.345 14.767 12.81 13.702 12.194 14.058 14.388 12.46 11.83 13.527 12.779 13.339 13.817 12.848 13.724 13.387 13.585 12.614 14.283 13.361 12.331 12.321 12.798 13.843 13.779 12.247 12.859 13.465 12.375 12.732 12.632 13.585 13.483 13.085 12.874 14.855 14.201 11.565 12.668 14.057 14.091 13.881 13.123 14.055 11.786 12.602 12.394 12.658 12.062 12.336 13.417 14.085 12.855 12.365 12.487 12.234 12.671 13.655 12.231 12.194 12.573 12.548 12.346 13.158 12.964 11.978 11.964 13.384 12.427 12.981 13.669 14.2 12.829 12.87 12.447 13.168 13.564 12.57 12.766 13.722 12.217 12.548 14.345 12.729 13.815 12.18 13.741 12.767 12.889 12.139 13.916 12.653 12.282 14.585 12.478 13.021 14.212 13.181 12.267 12.139 12.52 12.885 13.469 12.421 12.845 12.593 12.908 12.82 12.029 15.395 12.738 12.748 12.184 13.282 12.277 12.993 13.329 13.717 12.91 12.886 12.813 13.831 13.334 14.196 12.645 12.863 13.222 14.484 14.438 13.404 12.927 13.378 12.989 13.52 12.432 12.569 12.822 13.146 14.258 12.862 13.161 12.598 12.479 12.757 12.565 12.538 12.838 12.576 14.177 13.081 13.924 13.201 12.03 13.163 13.401 12.255 12.026 11.839 12.23 12.365 11.732 12.626 11.897 12.44 13.401 12.52 12.449 12.544 12.2 12.263 12.045 12.259 13.623 14.229 12.312 12.169 13.519 12.533 11.875 12.595 11.944 12.093 12.506 12.526 13.145 13.144 12.273 12.167 12.536 14.445 12.47 15.297 13.389 11.881 12.751 12.035 12.49 12.518 14.519 13.401 13.777 12.34 11.949 12.45 12.672 12.191 11.956 12.337 12.659 13.215 11.913 11.301 12.685 14.721 13.133 14.578 13.716 14.301 14.066 13.162 12.917 12.7 13.531 13.332 12.495 13.132 12.809 13.57 12.594 11.9 12.971 12.72 12.669 13.907 12.561 14.241 12.083 12.455 12.353 11.473 14.207 12.406 14.108 12.978 12.594 14.375 14.039 14.143 14.588 14.996 13.299 13.123 12.763 12.618 12.698 12.403 13.145 13.688 13.412 12.169 12.801 13.958 12.106 13.802 12.424 14.279 12.237 12.507 12.458 14.45 12.554 12.42 11.994 13.104 12.681 12.71 13.729 14.374 14.558 13.12 14.307 14.16 13.781 13.525 13.775 13.161 12.889 13.851 14.558 15.386 14.815 12.745 12.75 15.206 15.659 13.74 14.103 13.003 13.196 12.632 13.628 13.51 12.681 14.222 14.301 12.897 13.702 13.735 14.018 12.816 13.611 12.233 12.567 12.354 12.1 12.59 349.2392000_MZ Tetrahydrocorticosterone Un 1.0 None None None None Tetrahydrocorticosterone is one of the major urinary metabolites from corticosterone. Premenopausal patients with early breast cancer excrete subnormal amounts of tetrahydrocorticosterone as compared with the normal subjects of corresponding ages. (PMID 1133844). C21H34O4 None None None 13.248 12.533 13.127 12.321 12.71 13.511 12.474 13.155 13.187 15.075 12.85 12.854 12.309 12.358 12.173 11.89 12.138 12.788 12.777 12.347 12.42 12.316 12.522 12.419 12.457 12.531 12.152 11.768 12.757 13.388 12.027 12.363 12.545 12.247 12.548 12.381 12.213 11.802 12.463 12.613 12.921 13.525 12.107 12.694 12.462 12.282 12.768 11.931 12.494 12.743 12.108 12.227 12.292 12.672 12.45 12.922 12.779 12.216 12.357 12.391 12.314 13.009 11.962 12.292 12.275 12.224 12.466 12.197 12.135 12.538 12.483 12.272 11.962 12.313 12.076 12.055 12.364 12.22 12.889 12.791 12.569 12.227 12.611 12.597 13.056 12.354 12.349 12.146 12.436 12.179 11.972 12.043 12.109 11.81 12.82 12.447 12.241 12.53 12.305 12.205 12.367 11.646 12.559 12.73 12.021 12.465 12.461 12.78 12.46 12.741 12.611 11.736 12.218 12.789 11.93 12.542 13.55 13.465 12.66 12.456 12.643 12.581 13.159 13.348 13.225 12.152 12.269 12.042 11.967 12.919 12.398 12.263 12.841 11.96 12.502 12.405 12.693 12.549 12.035 12.359 12.049 12.293 12.75 12.483 12.588 12.43 12.55 12.242 12.267 12.889 12.842 12.745 12.311 12.866 12.713 13.291 12.949 12.957 12.026 12.393 12.371 12.359 12.381 12.442 12.379 12.433 12.333 13.252 12.968 12.551 12.856 12.469 13.192 13.157 12.159 12.169 12.738 12.688 12.917 12.741 12.26 12.242 12.194 12.935 12.15 12.379 12.753 12.397 12.347 12.244 13.387 12.886 12.15 12.366 12.573 12.511 12.63 12.352 12.399 12.589 12.33 12.336 12.391 12.006 12.103 12.568 11.768 12.593 12.443 13.574 12.184 12.242 13.306 12.826 12.191 12.473 12.801 11.799 12.284 12.886 12.485 12.72 11.916 12.862 12.17 12.395 12.382 12.341 12.542 12.587 12.767 12.79 12.044 12.069 12.217 12.421 12.503 12.243 12.62 12.339 12.202 12.196 12.471 12.764 12.677 12.69 12.214 12.778 12.775 12.515 12.468 12.41 12.614 12.707 12.523 11.867 12.643 12.342 12.745 12.302 12.489 13.018 13.641 12.3 13.139 12.637 12.083 12.124 11.738 12.156 12.551 12.063 12.271 12.158 12.206 12.62 12.307 12.316 12.408 12.415 12.147 12.754 13.106 12.61 12.826 12.408 12.783 12.064 12.691 12.627 12.455 12.592 13.542 12.45 12.653 12.504 12.488 12.594 12.469 12.4 12.776 12.529 12.633 12.245 12.347 12.605 12.588 12.208 12.656 12.581 12.505 12.515 13.396 12.342 12.872 12.703 12.633 12.813 12.436 13.296 13.301 12.993 12.65 12.366 12.929 12.394 12.737 12.454 12.949 13.443 12.551 12.819 12.44 12.143 12.216 12.559 12.0 12.01 12.158 11.935 12.472 12.522 12.503 11.87 12.548 11.983 12.359 12.939 12.783 12.729 12.454 13.124 13.132 13.0 12.855 13.118 13.053 13.676 12.625 12.022 12.477 12.145 12.412 12.263 12.196 12.513 12.116 12.559 12.579 12.588 11.673 12.403 12.53 12.205 11.922 12.231 12.134 12.023 12.025 12.281 12.608 12.375 12.748 12.775 12.994 12.428 12.234 12.309 12.553 13.18 12.419 13.421 11.991 12.731 12.376 12.708 12.026 12.681 12.329 12.403 12.611 12.36 12.693 12.864 12.799 12.844 12.725 12.527 12.912 11.963 11.689 12.222 12.596 11.835 12.591 12.164 12.209 12.485 12.471 11.896 11.972 12.273 12.354 12.943 12.87 13.191 12.932 12.987 12.633 13.45 12.49 13.001 12.991 13.147 13.601 12.881 12.287 12.819 12.282 12.818 12.266 12.51 12.228 12.244 12.562 12.393 12.586 13.089 12.753 12.451 12.414 12.458 12.75 12.851 12.666 12.143 12.629 12.307 12.596 12.49 12.152 12.488 12.996 13.307 11.869 12.009 11.979 11.831 11.99 11.96 12.383 12.393 12.428 12.388 12.097 11.913 12.235 12.347 12.4 12.174 11.886 12.292 12.599 13.001 12.784 13.017 12.707 12.509 12.237 12.538 12.159 12.937 12.818 11.894 12.872 12.266 11.984 12.56 12.685 12.284 12.205 12.249 12.396 12.775 12.133 12.515 12.252 12.638 12.238 12.972 11.958 11.893 11.815 12.387 12.11 12.02 12.367 12.138 12.21 12.494 11.937 12.46 12.796 12.128 11.969 12.46 12.153 11.897 12.577 12.232 12.037 11.828 12.302 12.23 12.277 12.432 12.617 12.701 12.494 12.616 12.48 12.372 13.193 11.76 12.185 11.672 12.116 12.055 12.196 11.855 12.951 12.942 12.506 12.241 12.131 12.686 12.505 12.16 12.203 12.398 12.12 11.943 12.338 12.564 12.31 12.076 12.688 12.101 12.528 12.199 12.132 12.05 12.246 12.4 12.886 12.392 12.249 12.489 12.316 12.5 11.838 12.116 12.556 12.294 12.512 12.532 12.225 12.353 12.13 12.206 12.505 12.166 12.567 12.155 12.537 12.376 12.298 12.115 11.75 11.765 12.349 12.27 12.315 12.04 11.999 12.953 12.029 11.893 351.2174000_MZ Prostaglandin E2 Un 1.0 None None None None The naturally occurring prostaglandin E2 (PGE2) is known in medicine as dinoprostone. It has important effects in labour and also stimulates osteoblasts to release factors which stimulate bone resorption by osteoclasts (a type of bone cell that removes bone tissue by removing the bone's mineralized matrix). PGE2 is also the prostaglandin that ultimately induces fever. PGE2 has been shown to increase vasodilation and cAMP production, to enhance the effects of bradykinin and histamine, induction of uterine contractions and of platelet aggregation. PGE2 is also responsible for maintaining the open passageway of the fetal ductus arteriosus; decreasing T-cell proliferation and lymphocyte migration and activating the secretion of IL-1α and IL-2. PGE2 exhibits both pro- and anti-inflammatory effects, particularly on dendritic cells (DC). Depending on the nature of maturation signals, PGE2 has different and sometimes opposite effects on DC biology. PGE2 exerts an inhibitory action, reducing the maturation of DC and their ability to present antigen. PGE2 has also been shown to stimulate DC and promote IL-12 production when given in combination with TNF-alpha. PGE2 is an environmentally bioactive substance. Its action is prolonged and sustained by other factors especially IL-10. It modulates the activities of professional DC by acting on their differentiation, maturation and their ability to secrete cytokines. PGE2 is a potent inducer of IL-10 in bone marrow-derived DC (BM-DC), and PGE2-induced IL-10 is a key regulator of the BM-DC pro-inflammatory phenotype (PMID: 16978535). Dinoprostone is a naturally occurring prostaglandin E2 (PGE2) and the most common and most biologically active of the mammalian prostaglandins. It has important effects in labour and also stimulates osteoblasts to release factors which stimulate bone resorption by osteoclasts (a type of bone cell that removes bone tissue by removing the bone's mineralized matrix). PGE2 has been shown to increase vasodilation and cAMP production, to enhance the effects of bradykinin and histamine, to induce uterine contractions and to activate platelet aggregation. PGE2 is also responsible for maintaining the open passageway of the fetal ductus arteriosus; decreasing T-cell proliferation and lymphocyte migration and activating the secretion of IL-1alpha and IL-2. PGE2 exhibits both pro- and anti-inflammatory effects, particularly on dendritic cells (DC). Depending on the nature of maturation signals, PGE2 has different and sometimes opposite effects on DC biology. PGE2 exerts an inhibitory action, reducing the maturation of DC and their ability to present antigen. PGE2 has also been shown to stimulate DC and promote IL-12 production when given in combination with TNF-alpha. PGE2 is an environmentally bioactive substance. Its action is prolonged and sustained by other factors especially IL-10. It modulates the activities of professional DC by acting on their differentiation, maturation and their ability to secrete cytokines. PGE2 is a potent inducer of IL-10 in bone marrow-derived DC (BM-DC), and PGE2-induced IL-10 is a key regulator of the BM-DC pro-inflammatory phenotype (PMID: 16978535). Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. C20H32O5 None None None 13.223 13.416 14.338 13.069 13.031 13.007 13.307 12.723 13.04 14.069 13.079 13.901 12.834 12.805 13.594 13.023 13.932 14.035 14.042 14.379 13.042 13.912 12.908 13.863 13.545 13.524 14.145 12.601 13.592 14.613 14.358 14.435 13.117 13.958 13.816 12.926 12.59 12.607 12.962 12.769 13.37 13.321 12.883 12.911 13.498 14.223 13.277 14.0 14.596 14.489 14.01 13.739 14.093 13.949 12.991 13.062 13.649 12.718 12.861 12.874 12.972 13.313 12.533 13.979 13.445 13.875 13.454 12.954 14.25 13.03 12.954 14.03 14.024 13.663 13.806 13.949 14.024 14.059 13.155 13.797 12.608 13.539 14.226 14.137 14.629 13.954 13.474 13.876 13.413 13.829 14.1 14.148 13.364 13.718 14.418 13.804 13.277 14.312 14.318 12.815 12.984 14.045 13.327 13.079 12.922 12.816 13.137 12.837 13.652 13.302 14.055 13.763 13.656 14.395 12.707 14.063 14.51 13.233 12.998 13.068 13.783 13.246 13.988 13.681 13.121 14.298 13.962 14.5 13.481 14.127 14.011 13.403 14.175 12.874 13.072 13.775 12.783 15.045 13.668 13.423 13.826 12.705 13.385 13.381 13.496 13.714 13.638 13.787 13.767 13.737 13.416 13.331 12.581 12.74 13.756 13.918 13.179 13.065 13.699 13.469 13.066 13.548 13.205 14.103 13.552 13.819 13.833 13.902 13.77 14.096 13.736 12.771 13.291 13.428 14.234 13.372 14.408 13.896 12.911 12.615 14.085 13.552 13.702 14.66 13.595 13.486 13.992 13.706 13.739 13.431 13.607 13.396 13.122 12.902 13.596 13.599 13.392 13.416 14.444 13.682 12.946 13.08 12.713 13.735 13.768 13.182 13.736 12.969 13.248 13.761 13.627 13.115 13.083 13.25 13.386 13.509 14.141 13.024 13.082 13.668 14.974 14.067 13.871 13.638 12.96 13.918 13.371 13.386 13.211 13.773 13.249 13.757 13.525 13.867 13.716 13.41 13.317 13.319 12.841 12.966 13.799 13.224 13.332 13.436 13.861 13.554 12.789 13.419 13.717 13.164 13.312 13.066 13.188 13.103 12.765 13.952 14.408 13.444 13.684 13.318 13.723 13.684 13.247 13.215 12.878 13.195 13.509 13.99 12.787 14.011 13.502 14.42 12.807 13.696 14.419 13.462 12.398 12.253 13.878 13.102 12.963 13.379 13.075 13.854 13.634 13.054 13.081 13.647 13.703 13.854 14.365 13.879 13.598 13.567 13.783 13.719 13.423 13.232 13.073 13.078 14.074 13.787 13.583 13.953 13.461 13.849 13.828 14.176 13.852 13.666 13.608 13.758 13.615 12.718 12.871 13.39 13.255 13.489 13.718 13.555 13.583 13.047 12.832 13.439 13.558 13.536 13.589 12.478 12.738 13.536 13.013 12.642 13.308 13.591 13.054 14.341 12.698 13.91 14.139 13.672 13.699 13.217 13.308 13.536 13.873 13.805 13.193 13.455 13.213 13.675 13.651 13.741 13.525 13.191 13.043 13.232 12.933 13.241 12.935 13.083 13.846 13.702 13.645 13.523 13.708 12.678 13.61 12.964 12.927 13.064 14.662 12.819 13.013 12.77 14.167 13.789 13.191 14.197 13.431 14.196 13.652 13.453 12.707 13.424 13.025 13.695 14.065 13.562 13.261 13.373 14.037 13.431 14.226 13.119 12.907 13.448 13.213 12.918 12.706 12.894 13.027 13.011 13.719 12.92 13.047 12.929 13.731 12.648 12.828 14.343 13.888 14.339 13.763 14.102 13.83 12.5 13.119 12.756 13.499 12.671 12.555 13.482 13.596 13.245 13.999 13.356 13.678 13.506 14.122 13.994 12.843 13.331 13.249 13.191 13.191 12.901 13.341 13.266 13.249 13.347 13.625 13.983 13.794 13.834 14.587 13.043 12.816 13.729 14.334 13.545 13.346 13.763 13.969 13.036 13.415 14.065 13.161 13.952 13.298 13.457 13.141 13.643 14.098 13.954 14.173 14.487 13.074 14.524 12.835 13.694 12.869 13.015 13.361 13.134 13.048 12.817 13.518 14.451 14.874 13.971 13.594 12.645 13.617 13.065 12.999 13.364 13.02 13.501 13.593 12.751 13.589 13.133 14.1 13.79 13.946 12.943 13.438 13.105 13.027 12.879 13.233 13.299 13.93 13.184 13.307 13.969 13.917 14.581 13.763 14.257 13.945 13.764 12.711 13.394 13.264 13.571 13.806 14.042 14.022 13.715 13.754 13.899 14.006 12.511 13.983 13.744 13.763 12.991 14.52 12.935 13.452 13.897 14.047 13.769 14.175 13.816 13.995 12.897 13.038 13.278 13.064 13.126 13.287 13.767 14.112 14.007 14.009 14.076 13.618 13.703 13.432 13.973 13.435 13.499 13.544 13.745 13.649 13.376 13.982 13.92 14.039 14.003 14.351 13.864 13.338 13.972 13.998 13.505 14.026 14.001 13.739 14.199 13.325 12.796 12.786 13.776 13.208 13.264 15.823 14.533 14.441 12.491 12.713 13.548 13.757 13.534 13.945 13.497 13.331 14.182 13.883 13.92 13.381 14.009 14.153 13.308 12.678 14.212 12.916 13.481 13.633 14.179 13.704 14.788 14.083 14.754 12.426 12.813 353.2326000_MZ Prostaglandin F2a Un 1.0 None None None None Prostaglandin F2a (PGF2) is one of the earliest discovered and most common prostaglandins. It is actively biosynthesized in various organs of mammals and exhibits a variety of biological activities, including contraction of pulmonary arteries. It is used in medicine to induce labor and as an abortifacient. PGF2a binds to the Prostaglandin F2 receptor (PTGFR) which is a member of the G-protein coupled receptor family. PGF2-alpha mediates luteolysis. Luteolysis is the structural and functional degradation of the corpus luteum (CL) that occurs at the end of the luteal phase of both the estrous and menstrual cycles in the absence of pregnancy. PGF2 may also be involved in modulating intraocular pressure and smooth muscle contraction in the uterus and gastrointestinal tract sphincters. PGF2 is mainly synthesized directly from PGH2 by PGH2 9,11-endoperoxide reductase. A small amount of PGF2 is also produced from PGE2 by PGE2 9-ketoreductase. A PGF2 epimer has been reported to exhibit various biological activities, and its levels are increased in bronchoalveolar lavage fluid, plasma, and urine in patients with mastocytosis and bronchial asthma. PGF2 is synthesized from PGD2 by PGD2 11-ketoreductase. (PMID: 16475787). Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. C20H34O5 None None None 12.594 12.712 13.147 12.409 12.78 12.777 12.757 12.515 13.049 12.779 12.495 12.854 12.259 12.457 12.859 12.694 13.346 13.285 13.404 13.433 12.399 13.072 13.392 13.296 12.757 12.496 12.884 12.471 12.549 13.005 13.302 13.357 12.794 13.31 12.982 12.938 12.203 11.836 12.697 12.322 13.096 13.05 12.448 12.559 12.76 13.083 13.761 13.077 13.474 13.581 13.044 12.735 13.795 13.181 12.726 12.772 13.186 12.43 12.617 12.174 12.5 12.856 12.038 13.773 13.184 13.139 13.22 12.639 13.336 12.641 12.598 13.111 13.272 13.581 12.554 13.063 13.082 13.212 12.538 12.903 12.149 12.561 13.301 13.388 13.716 13.291 12.786 13.186 12.717 13.249 13.408 13.077 12.971 13.397 13.864 13.269 13.204 13.528 13.34 12.826 12.348 13.254 12.897 13.266 12.492 12.599 12.829 12.933 12.951 13.863 13.375 13.542 13.033 13.551 12.227 12.811 13.38 12.417 12.914 12.958 13.108 13.193 13.393 13.659 13.379 14.459 14.1 13.206 12.74 13.451 13.529 12.436 13.108 12.777 12.865 12.998 12.127 14.438 13.594 12.858 12.947 12.481 12.706 13.153 13.107 12.85 12.631 12.93 13.441 13.022 12.513 12.6 12.303 12.704 12.965 13.055 12.492 12.42 13.028 12.619 12.397 12.47 12.352 13.237 13.354 13.421 13.1 12.879 13.461 13.421 13.392 12.521 12.479 13.264 13.078 12.529 13.509 12.95 11.958 12.111 12.789 12.735 12.779 13.371 13.101 13.105 13.242 12.801 12.324 12.743 13.173 12.359 12.56 12.495 13.023 13.008 12.702 12.809 13.52 13.148 12.694 12.564 12.493 12.673 13.016 12.602 12.859 12.949 13.024 13.328 12.743 12.546 12.73 12.919 12.527 13.132 13.077 12.243 12.527 12.994 14.663 14.031 12.971 12.605 12.505 12.932 14.019 13.942 12.607 13.211 13.073 12.929 12.841 13.009 13.03 12.851 12.968 12.768 12.396 12.627 13.2 13.125 12.605 12.862 13.429 13.243 12.574 12.789 12.651 12.626 12.739 12.889 13.147 12.646 12.39 12.685 13.474 12.693 12.927 12.389 13.056 13.093 12.116 12.782 12.953 13.007 12.947 13.237 12.409 12.909 12.881 13.626 12.678 13.244 13.607 12.883 12.725 12.199 13.202 12.561 12.996 12.594 12.513 12.843 12.833 12.205 12.335 12.606 13.178 13.054 13.241 13.498 13.203 12.879 13.176 13.03 12.625 12.719 12.508 12.854 12.917 12.839 12.966 13.329 12.646 13.144 13.109 13.062 13.119 13.005 12.907 12.997 12.988 12.153 12.335 12.797 12.706 12.952 12.786 12.985 13.849 13.006 12.074 12.648 12.874 12.669 12.903 12.156 12.452 14.145 12.206 12.19 12.798 13.174 12.447 13.881 12.588 12.952 13.227 12.59 13.125 12.347 12.44 13.133 12.874 12.729 12.349 12.533 12.799 13.189 12.679 12.853 12.717 12.333 12.845 12.99 12.567 13.253 12.567 12.614 13.625 13.904 12.971 12.808 12.784 12.766 12.973 12.854 12.285 12.538 13.44 12.145 12.247 12.441 13.112 12.922 12.587 12.996 12.717 12.898 13.037 12.844 12.395 12.752 12.485 13.294 13.282 13.113 13.109 13.311 13.227 13.091 12.97 12.623 12.703 13.06 12.417 12.434 12.431 12.829 13.072 12.529 12.976 12.681 12.667 12.718 12.918 12.614 13.557 13.364 13.52 13.348 12.876 13.17 13.336 12.508 12.816 12.167 12.627 12.412 12.779 12.736 12.828 12.619 13.208 12.767 13.455 13.134 13.439 13.428 12.203 12.86 12.556 12.832 13.128 12.656 12.873 13.035 12.429 12.778 12.62 12.894 13.049 13.004 13.562 12.736 12.646 12.74 13.429 13.171 13.288 13.122 12.717 12.605 12.595 13.13 12.522 13.039 12.914 12.765 12.957 13.101 13.228 13.024 13.059 13.272 12.77 14.105 12.702 12.919 12.591 12.797 12.813 13.001 12.581 12.541 12.729 13.316 13.594 13.174 12.356 12.525 12.561 12.7 12.851 13.081 12.824 13.1 13.422 12.353 12.955 12.473 13.111 12.932 13.448 12.031 12.781 12.477 12.607 12.544 12.623 12.616 13.128 12.707 12.894 13.593 13.428 13.5 12.642 13.35 13.051 12.761 12.154 12.971 12.351 12.835 13.165 13.052 13.268 12.91 12.807 13.312 13.152 12.336 12.812 12.917 13.16 12.625 13.463 12.653 12.489 12.938 13.16 13.216 13.511 12.732 12.828 13.051 13.337 12.859 13.123 13.017 12.621 12.874 13.202 12.637 13.022 12.931 12.941 12.792 13.169 13.353 12.748 12.703 12.989 13.466 12.473 12.81 13.011 12.871 13.254 13.062 13.322 12.955 13.208 13.133 14.162 12.855 13.113 13.245 12.734 13.39 12.934 12.482 12.268 12.725 12.566 12.525 14.531 13.321 13.357 11.877 12.424 12.694 13.049 13.055 13.416 13.077 12.496 13.546 12.843 13.041 12.957 13.146 13.57 12.423 11.929 12.841 12.201 12.551 13.624 13.506 13.083 13.577 13.795 13.489 12.274 12.661 357.0928000_MZ Pantetheine 4'-phosphate Un 1.0 None None None None Pantetheine 4'-phosphate, or 4'-phosphopantetheine, is a metabolite in the pantothenate and coenzyme A biosynthesis pathway. It can be generated from Pantatheine (via pantothenate kinase 1) or R-4'-Phospho-pantothenoyl-L-cysteine (via phosphopantothenoylcysteine decarboxylase) or Dephospho-CoA (via 4'-phosphopantetheine adenylyl-transferase and ectonucleotide pyrophosphatase). In most mammals, coenzyme A can be hydrolyzed to pantetheine and pantothenate in the intestinal lumen via the following series of reactions: coenzyme A leads to phosphopantetheine leads to pantetheine leads to pantothenate. The conversion of 4'-phosphopantetheine (4'-PP) to dephospho-CoA, is catalyzed by 4'-phosphopantetheine adenylyl-transferase. In mammalian systems, this step may occur in the mitochondria or in the cytosol. (PMID: 1746161) It has been identified as an essential cofactor in in the biosynthesis of fatty acids, polyketides, depsipeptides, peptides, and compounds derived from both carboxylic and amino acid precursors. In particular it is a key prosthetic group of acyl carrier protein (ACP) and peptidyl carrier proteins (PCP) and aryl carrier proteins (ArCP) derived from Coenzyme A. Phosphopantetheine fulfils two demands. Firstly, the intermediates remain covalently linked to the synthases (or synthetases) in an energy-rich thiol ester linkage. Secondly, the flexibility and length of phosphopantetheine chain (approximately 2 nm) allows the covalently tethered intermediates to have access to spatially distinct enzyme active sites. C11H23N2O7PS None None None 12.204 12.745 11.685 12.85 12.279 11.839 11.843 13.48 12.207 11.582 12.382 11.877 11.834 12.864 14.074 12.594 11.94 12.116 12.023 12.366 12.278 11.868 12.222 11.984 11.864 12.112 11.729 14.127 11.633 11.941 12.466 11.863 12.131 12.237 11.713 12.06 11.97 11.772 12.118 12.192 12.436 12.142 12.513 12.489 12.125 11.896 11.391 12.164 12.287 12.5 12.209 12.053 11.568 11.757 11.843 12.449 14.118 12.127 12.194 12.183 14.287 12.762 11.706 12.387 13.354 12.098 12.755 12.137 12.811 12.637 12.281 12.27 12.41 11.947 11.962 12.517 11.723 11.819 11.967 11.539 13.746 11.727 11.842 11.919 11.802 11.841 11.864 11.739 12.062 12.225 11.725 11.753 11.974 11.893 13.768 11.631 11.641 12.121 12.224 11.753 14.594 12.218 12.079 12.464 11.873 13.112 12.237 12.156 12.158 12.352 12.275 12.14 12.171 12.236 15.16 14.57 12.023 12.025 11.736 12.616 11.996 11.83 13.362 12.14 12.244 12.432 12.388 11.164 11.484 11.935 12.172 11.699 11.849 12.177 12.645 12.067 12.54 12.081 12.774 12.446 12.05 13.711 11.921 12.117 11.958 12.331 12.224 11.859 11.694 12.547 12.438 11.611 12.552 12.929 12.11 11.762 12.91 11.962 13.293 12.342 12.023 12.162 12.574 12.966 12.048 12.34 11.762 12.025 11.902 12.095 12.036 12.291 12.012 14.196 12.309 12.525 11.514 11.616 11.924 12.292 11.535 11.45 11.942 11.783 11.852 11.651 12.144 12.083 12.002 13.129 12.103 12.055 12.352 13.946 11.967 11.993 11.838 12.038 12.072 11.89 12.213 12.409 11.981 11.959 11.902 12.266 12.553 11.868 12.214 11.794 12.36 12.33 11.856 12.033 13.201 12.119 11.945 12.702 12.737 13.636 12.401 12.691 11.885 12.18 12.345 12.765 13.136 12.965 11.581 11.622 11.775 12.775 12.267 11.795 12.203 12.029 12.146 12.293 11.978 13.164 12.387 12.531 12.023 11.864 13.011 14.428 12.17 12.457 12.593 12.415 12.363 12.187 12.176 13.091 13.91 11.215 11.876 11.874 11.639 11.651 12.006 12.072 13.734 11.558 11.935 12.82 12.233 12.033 14.483 12.095 11.771 13.583 14.241 11.916 12.357 11.85 14.753 12.928 12.906 12.276 12.346 12.73 11.712 12.058 11.911 12.164 12.125 11.878 11.798 12.206 13.472 12.613 12.469 12.535 11.861 12.873 11.929 13.052 12.984 12.253 12.591 12.135 12.145 12.75 12.541 12.244 12.226 12.187 11.939 12.354 13.853 13.237 12.009 12.086 12.41 13.179 12.985 11.79 13.013 14.199 13.184 12.741 11.824 12.291 12.278 11.899 11.812 12.366 12.265 11.674 11.985 12.374 12.157 12.337 11.888 12.171 12.633 11.914 12.059 11.873 11.751 11.985 11.893 12.192 12.148 12.223 12.279 12.323 12.505 13.504 11.859 11.753 11.972 12.129 12.017 11.902 12.82 12.698 11.744 12.046 12.246 12.371 12.127 12.438 11.757 12.738 12.079 11.69 12.039 12.208 12.137 12.734 12.439 12.468 14.592 11.638 12.307 11.529 11.874 11.814 12.143 12.047 12.141 11.977 12.137 13.304 12.316 12.224 12.25 11.892 12.168 11.927 12.053 12.033 12.095 11.899 12.11 12.238 12.31 12.306 12.088 12.591 11.926 12.226 11.977 12.901 11.97 11.995 12.271 12.284 12.783 12.397 12.091 12.599 12.583 12.324 12.031 12.277 11.93 12.938 12.903 12.094 12.024 12.164 12.286 12.326 12.043 12.246 11.948 12.186 12.227 11.94 12.461 12.364 12.488 12.629 12.121 13.26 12.315 12.246 13.208 11.854 11.976 11.864 12.188 11.868 12.097 11.834 11.906 11.616 11.982 12.534 11.725 12.669 12.161 11.8 14.375 12.167 12.082 12.576 12.525 12.268 11.8 12.255 12.695 12.506 12.121 12.019 12.341 12.093 12.099 12.44 12.025 12.111 12.524 12.533 11.918 12.556 11.965 12.453 11.764 12.646 12.118 13.624 12.705 11.978 12.249 11.423 12.041 12.338 12.52 11.983 12.662 11.865 11.368 12.793 12.269 11.795 12.103 12.374 11.76 12.041 11.702 11.698 11.756 13.656 12.33 12.958 12.267 12.705 12.248 12.172 12.207 12.172 12.44 12.46 11.74 12.212 11.943 12.371 12.329 12.144 12.41 12.3 12.24 12.306 12.329 12.862 12.354 12.19 12.333 11.551 12.24 12.172 13.576 11.805 12.266 12.503 12.186 12.16 13.734 12.578 12.128 12.419 12.176 12.303 12.111 12.402 12.063 12.521 12.641 12.12 12.371 12.008 11.626 12.382 11.862 12.017 12.099 12.237 12.299 12.674 11.679 11.894 11.682 11.957 12.619 11.885 12.039 12.796 12.286 12.356 12.213 12.444 12.853 12.052 13.405 12.443 11.919 12.242 12.132 12.248 14.806 11.993 11.717 13.828 14.318 12.209 12.175 12.312 11.66 12.456 12.502 12.445 12.255 11.954 12.238 12.027 11.891 12.216 12.35 12.355 12.533 12.28 12.506 12.044 11.765 12.079 359.1864000_MZ Aldosterone Un 1.0 None None None None Aldosterone is a steroid hormone produced by the adrenal cortex in the adrenal gland to regulate sodium and potassium balance in the blood. Specifically it regulates electrolyte and water balance by increasing the renal retention of sodium and the excretion of potassium. It is synthesized from cholesterol by aldosterone synthase, which is absent in other sections of the adrenal gland. It is the sole endogenous member of the class of mineralocorticoids. Aldosterone increases the permeability of the apical (luminal) membrane of the kidney's collecting ducts to potassium and sodium and activates their basolateral Na+/K+ pumps, stimulating ATP hydrolysis, reabsorbing sodium (Na+) ions and water into the blood, and excreting potassium (K+) ions into the urine. C21H28O5 None None None 11.962 12.135 12.503 11.748 11.932 12.31 11.812 11.786 11.737 12.027 11.619 11.526 11.213 11.42 11.647 11.652 12.276 12.442 12.401 12.632 11.683 11.934 12.084 12.104 11.735 11.943 12.2 11.623 11.73 12.523 11.917 12.31 11.986 12.138 11.735 11.999 11.746 11.603 11.662 11.892 11.824 12.184 11.483 11.473 12.227 11.613 12.659 12.338 11.904 12.074 12.051 11.981 12.012 12.108 11.834 12.087 12.18 11.729 11.876 11.432 11.586 11.723 11.988 12.229 11.959 12.309 12.471 11.473 11.576 11.932 11.641 11.849 12.046 12.404 12.368 12.133 13.081 12.19 11.916 12.267 12.731 11.857 12.499 12.165 12.451 11.896 11.803 12.066 12.312 12.338 11.858 12.155 11.965 11.579 11.896 11.844 11.688 12.206 11.722 11.65 11.611 11.393 12.068 11.833 11.612 11.521 11.647 11.66 11.59 11.648 11.843 11.655 12.103 12.362 11.791 12.415 12.421 13.373 11.942 11.616 12.061 11.935 12.355 11.884 11.967 12.565 12.933 12.026 11.896 12.308 12.102 11.568 12.197 11.654 11.94 11.734 11.603 12.139 12.001 11.838 11.863 11.478 12.232 11.829 11.762 11.825 12.221 12.084 12.068 12.173 12.234 12.128 11.724 11.492 11.724 11.919 11.682 11.626 12.125 12.126 11.461 11.752 11.362 11.948 11.855 11.996 12.285 12.69 12.196 11.857 12.153 11.53 12.276 12.274 11.849 12.179 12.493 12.133 12.172 11.874 11.881 12.199 12.185 12.274 11.918 11.734 12.052 11.551 11.822 11.612 11.365 11.582 11.834 11.749 12.136 12.173 11.839 11.604 11.87 11.826 11.796 11.715 11.734 11.58 11.569 11.894 11.348 11.93 11.424 12.145 11.402 11.377 12.454 12.049 12.273 12.099 12.264 11.666 11.688 12.045 12.655 12.741 11.709 11.687 11.892 11.774 12.618 12.597 11.772 12.07 12.453 12.194 11.635 11.929 12.066 12.208 12.029 11.721 11.966 11.67 12.215 12.362 12.427 12.638 12.485 12.189 11.858 12.412 12.549 11.712 11.915 11.774 11.698 11.28 11.497 11.977 12.174 12.238 12.407 11.857 11.852 12.301 11.745 11.693 11.971 11.932 11.7 12.124 11.582 11.857 12.259 12.086 12.054 12.168 11.857 12.445 11.267 11.547 11.641 11.985 11.806 12.384 12.263 12.053 12.008 11.457 11.584 11.678 12.199 12.161 11.844 12.239 12.508 12.087 12.306 12.323 11.765 11.391 11.643 11.714 12.297 12.507 12.524 12.48 12.357 12.431 11.975 12.128 12.218 12.163 11.661 12.003 12.391 11.339 11.999 11.831 11.77 11.824 11.862 12.123 11.785 11.777 12.215 11.82 12.018 11.763 11.785 11.632 11.716 13.116 11.55 11.361 11.926 11.989 11.786 12.43 11.765 11.778 12.143 11.827 12.365 12.353 11.984 12.055 12.001 11.764 11.75 11.946 11.706 12.353 12.276 12.571 12.128 12.18 11.886 11.762 11.769 12.269 12.059 12.145 11.882 12.249 11.921 11.677 12.047 11.807 11.775 12.263 11.809 11.612 11.582 11.672 11.581 11.767 11.856 11.624 12.078 11.843 11.973 11.706 11.921 11.75 11.633 11.718 12.045 12.001 11.808 11.829 11.673 11.879 11.924 11.901 11.589 12.009 11.713 11.582 11.454 11.953 11.283 11.518 11.666 11.43 11.84 11.775 11.529 12.123 11.51 11.792 12.004 11.67 11.896 11.919 11.91 11.805 11.864 11.595 11.614 11.683 11.626 11.239 11.528 11.861 12.033 12.574 12.43 12.378 11.821 12.251 12.075 12.362 11.526 11.805 12.191 12.156 12.072 11.889 11.933 12.458 11.699 12.011 11.64 12.412 12.125 12.108 12.269 11.8 11.441 11.568 12.535 12.098 11.966 12.146 11.9 11.476 11.978 11.833 12.222 11.962 11.941 11.931 11.66 11.803 11.886 11.998 11.546 11.604 11.504 11.586 11.455 11.4 11.771 11.969 11.791 11.564 11.909 11.507 11.727 12.034 11.913 11.988 11.541 11.439 11.452 11.626 11.749 11.926 11.697 12.371 12.311 11.554 11.93 12.072 12.189 12.386 12.467 12.181 11.641 11.732 11.859 11.713 12.534 12.328 12.33 12.677 11.791 11.609 11.504 12.36 11.304 11.857 11.978 11.996 11.678 12.14 12.155 11.787 12.281 12.122 12.37 12.062 11.756 11.877 12.075 11.543 11.585 11.696 11.548 11.435 11.957 11.48 11.55 12.067 11.92 11.626 11.642 12.013 11.671 11.854 11.549 12.029 11.469 11.616 12.072 11.895 12.393 11.595 12.149 12.104 12.023 11.835 12.212 12.464 11.842 11.37 11.75 11.676 11.402 11.862 11.882 12.099 12.047 11.536 12.088 11.641 11.589 11.737 12.065 12.009 12.425 11.629 11.48 12.023 11.652 11.388 11.74 12.039 11.749 11.421 11.951 12.338 11.83 11.443 11.738 11.776 12.388 11.559 11.673 12.226 11.731 11.563 12.158 11.57 11.651 11.43 12.119 11.624 11.803 11.818 11.096 11.157 11.511 12.262 12.061 12.095 11.814 12.227 11.701 11.602 361.2034545_MZ Cortisol Un 1.0 None None None None Cortisol is a corticosteroid hormone produced by the adrenal cortex that is involved in the response to stress; The main glucocorticoid secreted by the adrenal cortex. Its synthetic counterpart is used, either as an injection or topically, in the treatment of inflammation, allergy, collagen diseases, asthma, adrenocortical deficiency, shock, and some neoplastic conditions. As an oral or injectable drug, cortisol is also known as hydrocortisone. It is used as an immunosuppressive drug, given by injection in the treatment of severe allergic reactions such as anaphylaxis and angioedema, in place of prednisolone in patients who need steroid treatment but cannot take oral medication, and peri-operatively in patients on long-term steroid treatment to prevent an Addisonian crisis. Cortisol or Hydrocortisone is a corticosteroid hormone produced by the adrenal cortex that is involved in the response to stress. It increases blood pressure, blood sugar levels, may cause infertility in women, and suppresses the immune system. Its synthetic counterpart (hydrocortisone) is used, either as an injection or topically, in the treatment of inflammation, allergy, collagen diseases, asthma, adrenocortical deficiency, shock, and some neoplastic conditions. Cortisol is synthesized from pregnenolone. The amount of cortisol present in the serum undergoes diurnal variation, with the highest levels present in the early morning, and lower levels in the evening, several hours after the onset of sleep. Cortisol is a corticosteroid hormone produced by the adrenal cortex that is involved in the response to stress; it increases blood pressure, blood sugar levels, may cause infertility in women, and suppresses the immune system. Synthetic cortisol, also known as hydrocortisone, is used as a drug mainly to fight allergies and inflammation; it increases blood pressure, blood sugar levels, may cause infertility in women, and suppresses the immune system. Synthetic cortisol, also known as hydrocortisone, is used as a drug mainly to fight allergies and inflammation. C21H30O5, 18-Hydroxycorticosterone, 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione None None None 13.16 13.544 14.034 12.85 13.171 13.62 12.929 13.274 13.188 13.522 12.899 13.157 12.512 12.834 13.068 12.547 13.499 13.986 14.013 13.662 12.657 14.161 14.076 13.319 12.485 13.336 13.884 12.457 12.611 15.41 12.949 13.769 13.603 14.625 14.424 13.98 13.434 12.667 13.429 13.509 13.822 14.084 12.685 13.533 13.583 13.992 13.793 16.148 13.525 13.537 12.917 12.71 13.049 14.04 13.435 13.53 14.027 13.087 13.494 12.553 12.589 13.245 13.449 13.211 13.129 13.15 13.76 12.566 12.521 13.569 13.169 14.974 14.685 13.521 14.118 13.366 15.219 14.757 12.867 15.06 15.102 12.853 14.268 13.088 14.029 14.183 13.949 15.112 13.919 13.644 13.102 13.679 13.416 12.759 13.453 13.493 12.386 13.085 13.013 12.462 12.783 14.292 13.948 13.401 12.672 12.458 12.645 13.294 12.848 13.277 12.837 13.138 12.903 13.638 11.859 14.274 13.838 15.947 13.751 12.898 13.594 13.6 14.41 13.574 14.199 12.99 12.419 12.625 13.39 13.184 13.37 12.404 13.68 13.022 13.791 14.479 13.089 12.733 12.133 12.604 12.894 12.667 13.986 12.984 12.978 12.913 13.538 14.509 12.759 13.441 13.9 13.162 12.549 12.654 13.176 13.53 12.159 12.934 13.246 13.509 12.757 13.168 12.941 14.076 12.589 13.229 13.594 14.709 13.947 14.37 14.725 12.856 14.473 13.894 12.734 13.606 14.26 15.266 13.681 13.65 13.295 13.534 13.344 13.9 13.565 12.816 12.953 12.382 13.548 13.018 12.41 13.765 13.199 12.359 13.135 13.444 12.408 12.894 12.597 13.054 13.062 12.99 12.487 12.429 12.414 12.957 11.942 13.078 12.653 13.169 12.584 12.321 13.954 14.136 13.476 13.595 13.476 12.874 13.251 13.736 12.99 13.322 14.419 13.257 13.21 13.941 13.49 13.512 13.676 13.924 13.718 13.55 13.029 12.78 12.992 13.037 12.582 13.278 12.373 12.804 14.383 13.685 13.813 14.525 13.451 13.602 12.974 14.326 14.473 13.212 13.677 12.412 13.075 12.963 12.141 12.687 15.135 13.939 14.91 13.27 13.432 14.109 12.66 13.772 14.185 12.511 13.377 13.926 12.355 13.897 14.727 13.851 13.216 13.683 13.626 13.946 12.333 12.935 13.669 13.415 13.157 14.516 13.214 13.895 13.399 12.687 13.257 13.068 13.53 13.65 13.012 13.308 13.917 13.417 13.868 13.081 13.448 12.619 12.781 12.296 13.669 14.073 14.116 13.366 13.592 13.274 13.415 13.445 12.978 13.284 12.492 12.715 13.882 13.362 14.054 13.685 13.761 13.693 13.222 13.93 13.341 13.234 13.247 12.342 13.616 12.695 12.895 12.971 13.435 13.874 12.47 13.08 13.209 12.834 12.16 14.937 12.184 12.732 13.495 13.397 13.554 13.701 13.291 12.807 13.033 12.524 12.862 13.451 13.549 13.125 13.453 14.128 13.6 14.214 13.091 13.247 13.195 13.669 12.681 13.307 13.564 13.288 13.381 12.215 12.826 14.124 13.403 13.769 12.612 12.971 12.578 12.444 11.83 12.608 13.682 13.322 13.68 12.442 12.625 13.042 13.182 13.123 13.082 14.487 13.362 13.498 13.308 13.592 12.486 12.853 13.045 13.064 12.923 13.763 13.047 13.416 13.289 13.518 12.652 13.011 13.21 12.719 13.459 13.004 13.185 13.122 13.563 13.54 14.11 12.735 13.16 13.29 13.345 13.688 13.77 12.972 13.565 12.748 13.196 11.939 12.924 13.081 13.01 14.055 13.805 13.682 12.751 13.429 13.713 14.07 12.552 13.34 13.58 13.306 13.113 13.063 12.631 13.971 12.554 13.511 12.509 14.154 13.372 13.169 13.518 12.893 12.369 12.207 14.32 13.42 13.554 13.367 14.631 12.62 13.923 13.849 13.708 13.557 13.196 13.763 12.459 13.331 13.875 13.75 13.151 13.004 13.015 12.378 12.754 12.684 12.516 13.117 12.944 12.87 12.524 12.671 12.883 13.021 13.4 13.069 13.665 12.08 13.895 12.528 12.57 13.313 12.817 13.355 14.091 13.714 13.144 13.084 13.29 13.742 14.833 13.933 12.896 13.358 12.906 13.161 14.096 13.806 13.682 14.337 13.681 12.619 12.924 13.56 12.564 14.271 13.956 13.506 13.369 13.346 13.078 13.16 14.323 13.308 13.455 12.97 13.928 14.47 13.425 12.945 13.7 14.609 12.946 11.781 13.17 12.686 12.469 12.734 13.465 11.89 12.23 13.796 12.908 13.458 13.006 14.086 12.358 12.919 13.458 13.163 13.751 12.563 13.621 13.428 12.678 13.085 12.959 14.278 13.503 12.618 12.581 13.315 12.668 12.845 13.572 13.302 14.108 12.973 12.205 14.135 13.371 13.697 14.046 14.581 15.066 12.201 12.297 12.986 14.439 13.387 13.14 14.035 12.912 13.412 13.521 13.66 14.013 13.304 13.042 13.048 14.278 12.733 13.16 13.554 12.355 12.546 14.121 13.27 14.229 12.873 13.791 13.2 13.667 13.973 12.255 11.959 14.216 13.567 13.477 13.49 13.264 14.073 12.642 13.523 362.0497559_MZ Guanosine monophosphate Un 1.0 None None None None Guanosine 5'-monophosphate. A guanine nucleotide containing one phosphate group esterified to the sugar moiety and found widely in nature. C10H14N5O8P, 8-Oxo-dGMP None None None 15.218 13.924 13.804 15.47 14.977 12.712 13.786 15.187 14.631 13.65 15.796 14.702 15.412 14.789 15.245 14.346 14.465 14.213 14.263 14.969 14.145 13.005 14.755 14.382 15.238 15.019 13.179 15.807 13.648 13.844 14.218 13.43 14.2 14.136 13.836 14.264 14.298 14.246 14.275 14.505 14.875 13.949 14.104 14.597 14.238 13.51 13.05 13.236 15.222 15.371 13.756 14.391 13.554 13.918 14.252 14.087 15.138 14.027 13.195 14.161 15.307 14.728 14.258 15.231 15.194 14.349 15.119 14.1 14.363 13.359 13.385 14.184 14.008 13.873 14.432 14.791 13.079 13.533 13.551 14.229 13.348 14.604 13.784 13.576 13.467 13.62 13.316 13.966 14.696 14.731 13.898 14.066 14.125 14.069 14.746 13.916 14.88 13.754 15.3 14.426 15.416 14.763 12.507 14.186 14.654 14.224 14.431 15.0 14.795 14.849 13.736 13.806 14.142 14.047 15.738 15.013 13.348 12.614 13.116 13.913 14.19 14.452 14.281 14.533 14.869 12.679 12.995 13.646 14.349 14.134 15.575 14.49 13.712 13.777 14.815 14.15 14.272 12.382 12.375 14.043 14.197 15.176 13.143 13.981 14.641 14.155 13.983 13.818 13.602 14.013 14.71 14.392 15.21 15.187 14.285 12.023 14.634 15.062 14.726 14.2 13.355 14.261 14.761 14.448 14.141 15.132 13.921 13.814 13.663 14.24 13.252 14.124 14.106 14.531 14.407 14.569 12.666 13.548 13.976 15.215 13.143 12.787 13.843 13.838 15.174 14.605 14.09 14.118 14.538 14.623 14.081 14.353 14.765 15.11 13.923 14.199 14.563 13.954 15.051 15.029 13.74 14.687 14.058 13.952 14.573 14.73 14.827 13.987 14.294 13.704 14.178 14.145 14.038 15.005 14.523 14.097 14.584 13.628 14.885 15.092 12.707 12.707 14.67 14.759 15.733 15.262 12.749 12.495 14.176 13.576 13.163 13.631 13.815 13.598 14.29 14.708 14.328 14.169 13.905 14.737 13.975 14.551 14.331 14.165 14.805 15.277 13.721 14.663 14.655 14.916 13.958 14.559 14.56 14.268 15.416 13.87 14.602 14.048 13.597 14.785 13.977 13.746 14.184 14.003 14.396 14.44 13.793 11.938 15.439 15.841 13.651 14.874 15.566 14.302 14.127 12.498 12.986 15.509 14.392 13.83 14.496 14.086 12.425 13.853 15.344 15.112 14.807 13.556 13.575 14.325 13.938 13.436 13.665 13.638 14.02 14.204 14.438 14.934 14.778 14.473 13.041 12.391 12.498 14.743 13.991 14.015 13.974 15.185 14.059 12.77 15.386 14.069 15.089 14.619 14.629 14.987 14.818 13.355 14.719 14.485 14.93 15.435 14.255 14.026 14.032 14.373 14.714 15.04 14.598 13.695 13.871 14.606 13.756 14.028 13.926 14.118 14.635 13.413 14.795 14.124 14.269 14.039 14.406 13.96 14.158 14.199 14.35 14.722 14.854 14.597 13.421 13.312 13.572 14.584 14.083 14.102 14.3 14.553 15.802 14.483 14.299 14.299 14.037 14.911 13.847 14.715 14.198 14.306 14.945 14.31 12.81 14.289 13.479 14.551 15.194 12.912 13.945 14.418 14.353 13.755 14.335 13.533 15.162 14.309 14.17 14.888 14.51 14.37 14.047 14.151 15.285 15.077 14.675 14.588 14.262 13.988 14.876 13.997 14.573 14.506 14.3 14.313 13.953 15.08 14.622 14.736 13.458 13.749 14.296 14.2 14.765 15.135 14.229 15.35 15.278 14.833 13.395 14.365 14.029 13.263 14.145 15.395 13.592 14.567 14.605 14.419 13.979 13.827 13.631 15.128 14.099 13.949 14.564 13.845 14.53 14.838 14.715 14.043 15.048 14.274 14.983 13.912 13.782 13.855 13.729 13.884 14.205 14.988 14.418 13.237 13.564 13.327 13.329 14.513 14.29 13.474 15.437 14.56 15.331 14.732 14.144 13.751 13.176 14.355 14.92 14.734 13.138 13.871 14.581 13.633 14.297 13.908 13.093 12.873 14.405 14.533 14.133 14.936 14.022 14.79 14.423 13.887 13.984 13.809 14.824 14.654 13.709 13.259 13.589 14.556 14.071 13.334 14.115 12.736 12.265 14.599 13.89 13.916 14.407 14.257 13.204 14.746 13.904 12.431 13.97 15.142 13.764 13.815 14.027 14.331 14.351 14.208 15.219 14.433 13.925 14.074 13.662 14.051 13.638 13.877 14.239 13.584 14.265 13.999 13.967 14.208 14.409 14.05 13.05 14.448 14.498 12.928 14.018 15.547 15.615 14.268 15.011 14.525 14.495 14.396 14.368 14.503 14.827 14.394 14.111 14.321 14.224 14.296 14.088 14.431 14.131 14.272 14.324 14.123 13.481 14.215 14.045 13.912 14.632 14.551 15.441 14.051 12.876 13.802 14.569 14.361 17.272 13.939 13.696 13.631 13.769 14.552 14.471 13.96 14.16 14.183 14.531 14.101 13.695 14.331 13.743 14.171 15.34 13.745 14.957 15.586 15.753 13.751 13.316 13.826 13.848 14.168 14.432 13.953 14.43 14.1 14.33 13.869 14.069 13.913 14.155 13.913 13.761 14.603 14.74 14.347 14.707 14.091 363.0182405_MZ 6-Thioinosine-5'-monophosphate Un 1.0 None None None None C10H13N4O7PS None None None 11.412 12.481 12.63 11.925 11.819 11.354 11.634 11.505 11.344 10.857 11.582 11.623 11.527 11.641 12.152 11.788 12.365 11.928 12.553 12.248 11.436 11.429 11.497 11.239 11.33 11.597 11.043 12.249 11.904 11.951 12.271 12.528 11.792 11.57 11.261 10.993 11.351 11.567 11.236 11.614 11.114 11.501 11.367 11.453 11.084 11.264 11.178 11.45 11.489 11.623 12.669 11.974 11.782 11.696 11.03 11.303 11.459 11.523 11.748 11.476 12.213 11.331 11.99 12.096 12.067 11.282 11.995 11.612 11.231 11.38 11.629 11.771 11.336 11.524 11.664 13.132 13.054 11.441 11.258 11.887 11.845 11.551 11.347 11.654 11.387 11.185 11.54 11.582 11.569 11.332 11.517 11.378 11.663 11.567 11.399 11.172 11.81 11.214 11.279 11.383 11.752 11.201 11.593 11.939 11.395 11.345 11.224 11.601 11.359 11.539 11.906 11.431 11.698 11.905 12.008 11.639 11.848 11.461 11.376 11.762 11.249 11.41 11.489 11.408 11.389 11.995 11.849 11.828 12.25 11.352 11.199 11.897 11.671 11.619 11.388 11.449 11.294 11.689 11.894 11.657 11.488 11.479 11.489 11.896 11.701 11.561 12.499 12.585 12.054 11.501 11.86 11.234 11.696 11.621 11.318 11.247 11.592 11.247 11.76 11.867 11.245 11.402 11.224 11.068 11.421 11.223 11.293 11.289 11.302 11.284 11.371 11.639 11.63 11.727 12.436 12.512 12.447 11.42 11.045 11.462 12.527 11.845 12.61 11.638 12.047 11.546 12.221 11.4 11.387 11.549 11.362 11.45 12.612 12.573 12.007 12.47 11.55 11.428 11.245 11.432 11.586 11.447 11.393 11.593 11.175 11.162 11.346 11.309 11.53 11.923 11.449 11.344 11.43 11.428 12.513 11.361 11.197 11.677 11.24 11.319 11.752 11.79 11.711 11.734 11.672 11.427 11.831 11.656 11.331 11.173 11.825 11.467 12.063 11.853 11.479 11.514 11.217 11.219 11.543 11.61 11.889 11.618 11.339 11.389 11.521 11.505 11.365 11.163 11.2 11.353 11.545 11.577 11.457 11.429 11.784 11.359 11.75 12.215 11.7 11.38 11.953 11.854 11.091 11.195 11.33 11.227 11.566 12.058 12.395 11.442 11.369 11.714 11.757 12.671 12.137 11.773 11.7 11.649 11.197 11.553 11.49 11.326 11.911 11.777 11.578 11.712 11.509 12.351 12.158 11.777 12.309 12.946 12.013 12.215 11.893 11.704 11.177 11.442 11.558 11.554 11.901 12.841 12.342 12.657 12.277 12.279 12.44 12.405 11.991 11.821 11.943 11.666 11.574 11.27 11.14 11.288 11.45 11.466 11.527 11.655 11.185 11.647 11.567 11.06 11.251 11.597 11.647 11.535 11.408 11.197 11.413 11.645 11.573 11.697 12.321 12.896 11.674 11.335 11.879 12.165 11.922 11.263 11.762 12.423 12.377 11.207 11.249 11.577 11.559 11.848 11.862 11.85 12.317 11.398 11.337 11.245 11.478 11.249 11.947 12.571 12.384 11.377 11.914 11.843 11.17 11.357 12.401 11.153 11.366 11.398 11.216 11.359 11.281 11.453 11.84 11.507 11.974 11.726 12.296 12.528 11.623 11.435 11.654 11.857 11.225 11.856 11.432 11.698 11.409 11.258 11.401 11.182 11.393 11.176 11.323 11.215 11.615 11.33 11.764 11.399 11.36 11.33 11.318 11.66 11.339 11.395 11.406 11.601 11.427 11.902 12.097 11.699 11.5 11.598 11.593 11.698 11.727 11.711 11.504 11.68 11.711 11.703 11.611 11.798 11.502 11.544 11.134 11.145 11.491 11.431 11.321 11.148 11.235 11.42 11.287 11.332 11.412 11.197 11.52 11.409 11.643 11.851 12.061 12.476 11.568 11.27 11.354 11.608 11.311 12.29 11.766 11.783 11.505 11.649 11.697 11.758 11.752 11.662 11.507 11.358 11.675 11.2 11.47 11.581 11.481 11.99 11.46 11.169 11.82 11.485 11.284 11.367 11.723 11.745 11.399 11.609 13.71 11.463 11.567 11.545 11.468 11.465 11.542 11.498 11.471 11.682 11.62 11.66 11.762 11.374 11.763 11.185 11.236 12.073 11.581 11.187 11.241 11.084 11.554 11.559 12.089 11.733 12.558 11.586 12.398 11.434 11.332 13.136 11.261 11.441 12.421 12.088 11.95 11.811 11.99 12.951 12.218 12.198 11.949 12.872 11.857 11.555 12.305 11.234 11.314 11.09 11.369 11.234 11.098 11.339 11.188 11.512 12.598 11.669 12.112 11.668 11.66 11.24 11.226 11.125 11.656 11.68 11.328 12.103 12.253 12.321 12.589 13.118 11.708 13.154 12.359 12.632 11.255 11.324 11.29 11.445 11.414 10.933 12.765 13.318 11.399 11.339 11.886 11.186 11.166 11.352 11.634 11.986 12.838 11.242 11.443 12.508 12.847 11.288 11.255 13.129 11.789 11.503 11.018 11.69 12.015 11.251 11.427 11.696 11.498 11.18 11.413 12.663 12.835 11.218 12.928 11.43 11.295 11.823 11.649 11.55 11.254 11.303 11.42 11.429 11.342 12.195 11.914 11.36 11.666 11.092 11.626 11.548 363.2177091_MZ Un 1.0 None None None None C21H32O5 None None None 13.078 12.333 12.386 11.987 12.259 12.524 12.231 12.807 12.574 14.349 12.324 12.355 11.898 12.083 11.666 12.219 12.773 13.951 13.163 13.385 12.487 13.118 12.683 13.314 13.013 13.337 12.151 11.896 12.248 13.633 12.189 12.514 12.421 12.5 12.451 12.384 11.8 11.387 12.685 12.308 12.373 13.247 12.349 12.143 12.446 12.487 12.962 12.706 12.564 12.612 12.234 12.019 12.485 12.49 12.276 12.565 13.019 12.203 12.128 11.997 12.269 12.364 12.288 12.41 12.236 12.404 12.804 11.88 12.247 12.575 12.438 12.441 12.323 12.152 12.328 12.319 12.918 12.792 12.493 13.115 13.314 12.158 12.618 12.657 13.131 12.823 12.108 12.2 12.265 12.55 11.935 12.099 12.039 11.872 12.457 12.104 12.247 12.413 11.999 11.904 12.269 11.889 12.363 12.318 11.781 12.024 11.979 12.396 11.992 12.214 13.278 12.069 13.081 12.813 12.221 13.307 13.689 14.848 13.134 12.33 13.584 13.363 13.697 14.231 13.564 12.812 12.231 12.181 12.194 12.999 12.509 12.205 12.569 11.941 12.813 12.463 12.685 12.597 12.207 12.057 11.873 11.887 13.145 11.999 12.493 12.481 13.106 12.328 12.346 12.696 13.175 12.354 12.475 12.673 12.792 13.167 12.43 12.798 12.396 12.814 12.538 12.332 11.761 12.542 12.075 12.855 12.483 13.035 12.654 12.769 12.763 12.012 12.849 13.259 12.58 12.605 13.608 13.248 13.844 13.036 12.445 12.523 12.183 12.673 12.328 12.804 12.262 12.464 12.654 12.121 12.3 12.483 12.598 12.274 12.581 12.618 12.495 12.156 12.606 12.813 12.008 12.478 12.236 12.224 12.382 12.624 12.222 12.619 12.302 12.529 11.975 11.799 13.763 12.763 12.554 12.596 12.891 12.144 12.238 12.58 13.091 13.175 12.186 12.181 12.616 12.287 12.707 12.577 12.002 12.438 13.431 13.088 11.804 12.143 12.011 13.096 12.188 12.263 12.113 12.163 12.303 12.436 12.612 12.957 12.737 12.606 12.374 13.574 13.691 12.367 12.773 12.654 12.68 12.342 12.508 11.693 12.69 12.878 13.042 12.031 13.053 12.869 12.192 12.604 12.604 12.914 12.319 12.066 11.724 12.08 12.461 12.382 12.256 12.499 12.134 12.851 12.246 11.849 12.225 12.671 11.716 12.702 13.04 12.728 12.605 12.037 12.386 12.031 12.425 12.392 12.007 12.553 13.343 12.551 12.94 12.792 12.292 12.525 12.398 12.62 12.633 13.315 13.346 12.581 12.166 12.967 12.792 12.101 12.327 12.329 12.185 12.618 13.541 12.125 12.936 13.112 13.033 13.415 13.135 13.971 13.592 13.174 12.594 12.548 12.553 12.391 12.078 12.46 12.808 13.347 12.277 12.395 12.384 12.145 11.899 12.8 12.363 11.946 12.412 12.051 12.462 12.68 12.399 12.171 12.271 12.141 12.012 12.927 12.706 12.681 12.341 12.843 12.954 12.958 13.098 12.746 13.222 13.741 12.358 12.185 12.127 12.308 12.012 11.878 11.769 12.822 12.141 12.514 12.458 12.376 11.386 12.091 12.158 12.439 12.423 12.083 12.53 11.933 12.224 12.285 12.316 12.3 12.474 12.601 13.053 12.429 12.081 12.369 12.356 12.446 12.488 12.823 12.184 13.016 12.347 12.612 11.716 12.805 11.78 11.954 12.445 12.16 12.397 12.782 12.754 13.155 12.886 12.204 12.619 12.069 11.945 11.884 12.228 11.985 12.18 11.983 11.909 11.747 12.459 11.711 11.872 12.603 12.492 13.229 13.061 13.124 12.925 12.892 12.772 13.271 12.32 13.005 13.317 13.728 13.55 13.288 12.418 12.758 12.324 12.684 12.008 12.557 12.384 12.414 12.631 12.271 12.242 12.084 12.79 12.26 12.282 12.272 12.761 12.26 12.636 12.495 12.595 12.443 12.755 13.149 12.385 12.708 13.235 13.506 11.282 11.787 11.379 11.863 12.025 11.97 12.286 12.692 12.318 12.409 12.57 11.89 12.198 12.522 12.388 12.414 12.183 12.343 12.076 12.425 12.4 12.983 12.712 12.408 12.201 12.139 12.246 12.242 12.556 12.215 12.866 12.76 12.205 12.45 12.613 12.701 12.479 12.474 12.54 12.705 11.876 12.634 11.96 12.345 12.377 13.244 12.437 12.294 11.831 12.637 12.307 12.226 12.87 12.623 12.944 12.586 12.338 12.613 12.67 11.593 12.377 12.662 11.907 11.677 12.372 12.57 11.942 12.12 12.311 11.825 11.952 12.471 12.064 12.501 12.369 13.15 12.052 12.305 13.334 12.221 12.673 11.943 12.584 12.737 12.119 12.452 12.476 12.854 12.161 11.932 12.209 12.396 12.001 12.839 12.943 12.662 12.516 12.709 12.211 12.72 13.094 12.452 12.943 12.424 13.605 12.375 12.106 12.585 12.318 12.68 12.737 13.125 12.446 11.999 12.209 12.838 12.278 12.216 12.396 12.186 12.91 12.335 12.199 12.62 11.842 12.092 12.608 11.986 12.473 12.196 12.573 11.984 12.372 12.871 11.468 11.206 12.404 12.52 12.392 12.288 12.138 13.029 11.628 11.958 365.0510000_MZ Phosphoribosyl formamidocarboxamide Un 1.0 None None None None This compound is an intermediate in purine metabolism, where it is the byproduct of phosphoribosylaminoimidazolecarboxamide formyltransferase (EC 2.1.2.3) and IMP cyclohydrolase (EC 3.5.4.10). It is also a byproduct of Ligases (EC 6.3.4.-). C10H15N4O9P None None None 12.062 11.896 11.813 12.085 12.207 12.276 12.313 12.461 11.798 11.433 11.882 12.44 12.227 12.491 12.641 12.975 12.072 12.035 11.841 12.419 12.337 13.255 12.762 11.718 11.691 11.652 11.612 12.831 11.591 11.426 11.74 11.517 11.714 11.493 11.507 11.926 11.972 11.891 11.927 12.561 11.964 12.521 11.72 12.037 11.49 11.657 11.705 12.21 12.331 12.39 11.976 12.713 11.673 11.434 11.712 12.227 12.779 12.286 12.343 11.912 12.827 11.504 11.753 12.404 12.224 12.009 12.446 11.962 11.747 12.553 12.663 12.24 11.743 12.0 12.282 12.168 11.47 11.472 11.233 11.269 13.394 12.47 12.342 12.498 12.074 11.548 12.024 12.033 12.299 12.642 11.882 12.34 11.869 11.673 11.848 11.704 11.87 11.772 12.002 11.719 12.388 12.124 12.686 12.697 11.892 12.066 12.086 12.6 12.11 12.398 12.021 11.582 12.388 11.803 12.899 12.586 12.45 12.923 12.06 12.745 12.146 11.997 12.252 12.073 12.242 12.22 12.165 11.974 11.656 12.194 12.27 11.294 12.052 12.579 12.444 12.534 11.579 11.92 12.04 11.982 11.371 12.281 12.385 11.996 12.174 12.157 12.206 11.885 12.061 12.293 11.952 11.628 11.992 12.522 11.708 12.318 12.439 12.122 12.081 11.874 11.814 12.055 11.699 11.466 12.159 12.16 12.277 11.98 11.808 11.579 11.855 12.486 12.174 13.634 12.068 12.482 12.162 11.702 12.118 12.579 11.962 12.394 12.179 12.255 12.757 12.03 11.884 12.111 12.175 12.634 12.125 11.934 12.078 12.354 11.908 11.9 11.73 12.112 12.02 11.975 12.027 12.553 11.969 12.088 11.728 12.197 12.176 11.788 12.317 11.747 12.284 12.228 11.837 11.798 11.723 11.918 11.747 12.912 12.11 12.262 12.226 12.266 12.446 11.415 12.32 12.353 12.031 12.211 12.186 12.435 11.575 12.394 12.182 11.815 11.91 11.958 12.251 12.093 11.898 11.889 11.842 12.836 11.896 11.77 11.933 12.77 12.449 11.845 12.092 12.253 12.84 12.345 12.098 12.015 12.553 11.296 11.74 12.009 11.521 11.808 11.826 11.97 12.077 11.831 12.14 12.028 12.423 12.36 12.604 12.282 11.558 12.86 13.079 11.7 13.216 12.266 12.856 12.975 11.715 12.22 12.266 11.837 12.016 12.24 11.952 11.941 11.747 11.92 11.713 12.072 12.742 11.989 11.808 12.407 12.064 12.72 11.695 12.072 11.634 12.141 13.302 12.25 12.603 12.308 11.931 11.891 11.694 12.143 11.299 12.543 12.331 12.709 12.162 11.936 11.99 12.453 12.307 12.65 12.735 12.546 12.509 13.216 12.129 12.358 12.278 12.237 12.071 11.76 11.985 11.816 12.2 12.558 12.209 11.919 11.43 11.46 12.873 12.947 12.396 12.231 12.277 12.152 12.025 11.952 12.002 12.435 12.334 11.938 12.082 12.612 12.236 12.155 12.126 11.957 12.078 12.13 12.103 12.008 13.628 12.547 12.28 11.909 11.933 11.847 11.759 12.378 12.191 12.37 11.651 13.435 12.99 11.469 11.794 12.389 13.186 12.212 11.883 11.719 11.466 11.734 12.234 12.535 11.963 11.936 12.016 12.312 12.111 11.976 12.249 12.182 12.937 12.433 12.319 11.877 12.201 11.881 12.651 12.41 12.439 12.062 12.162 12.08 11.95 12.972 12.314 12.13 12.122 12.05 12.282 11.824 13.04 12.287 11.962 12.667 12.51 12.449 12.228 12.705 11.949 12.868 12.189 12.217 12.289 12.327 12.039 12.145 12.158 12.308 12.063 12.424 12.255 11.988 12.082 12.703 12.084 12.293 12.16 11.754 12.506 11.969 12.264 12.331 12.081 11.958 12.463 12.058 12.419 12.292 12.474 11.422 11.542 12.436 12.024 12.155 12.516 12.652 13.078 12.264 11.862 12.705 13.13 12.435 12.51 11.848 12.446 12.354 12.061 12.206 12.033 12.489 12.32 12.035 12.648 13.288 12.065 12.431 11.852 12.732 12.769 12.924 12.011 12.722 12.116 12.403 12.26 11.765 11.934 11.593 11.586 11.883 11.835 11.959 12.467 12.132 11.585 11.643 11.938 11.7 12.058 12.447 11.639 11.736 11.912 12.087 11.728 12.106 11.692 11.836 11.935 12.336 12.081 11.919 12.242 12.24 12.342 12.74 11.739 12.125 11.96 12.058 12.175 12.472 12.227 12.187 12.046 11.958 11.968 12.099 11.958 11.992 12.028 13.112 11.99 12.393 12.502 12.034 12.835 12.222 11.997 11.816 12.768 11.923 12.007 12.059 12.223 12.032 11.719 12.062 12.276 12.512 12.543 12.177 11.739 11.685 11.308 12.061 11.933 11.635 12.217 12.458 12.272 12.848 12.409 11.918 12.071 12.046 13.647 11.739 12.003 11.694 12.345 12.103 11.73 11.712 11.862 11.857 12.666 11.969 11.773 11.558 11.536 11.878 12.5 12.052 11.444 12.401 12.782 11.983 12.039 11.892 11.497 12.108 12.187 12.327 11.914 11.946 11.821 11.432 11.788 11.877 11.861 12.106 12.279 11.971 12.313 11.792 11.761 11.785 365.2328890_MZ Tetrahydrocortisol Un 1.0 None None None None Tetrahydrocortisol is the most powerful natural angiostatic steroid. It is involved in C21-Steroid hormone metabolism pathway (KEGG). C21H34O5, 3b-Allotetrahydrocortisol, 5a-Tetrahydrocortisol, Cortolone, Beta-Cortolone None None None 13.371 12.635 13.137 12.752 13.079 13.142 12.797 14.143 13.545 14.11 13.162 13.111 12.885 12.983 12.278 12.32 12.846 14.071 13.387 13.332 13.197 13.345 13.511 13.258 12.882 13.1 12.707 12.19 12.814 14.419 12.659 12.973 13.244 12.985 12.916 13.093 12.596 11.951 13.498 13.055 13.155 14.215 13.088 13.166 12.918 13.175 13.438 12.872 13.215 13.419 12.567 12.359 13.528 12.966 12.941 13.457 13.612 12.993 13.028 12.926 13.153 13.229 12.352 13.074 12.539 12.748 13.235 12.509 12.991 13.04 13.1 12.781 12.561 12.577 12.213 12.653 12.916 12.969 13.376 13.545 14.169 12.511 13.133 13.249 13.793 13.528 12.603 12.229 12.852 12.764 12.2 12.303 12.299 11.94 13.018 12.585 12.708 12.924 12.348 12.508 12.999 11.992 13.477 12.972 12.294 12.501 12.612 13.227 12.599 12.874 13.439 12.236 13.433 13.365 12.891 13.971 14.008 15.552 14.11 13.001 13.88 13.748 14.239 14.089 14.353 12.671 12.634 12.543 12.498 13.778 13.398 12.754 13.268 12.584 13.481 13.178 14.025 12.594 12.228 12.465 12.455 12.578 13.966 12.82 13.424 13.191 13.735 12.967 12.932 13.776 14.104 13.343 13.446 13.88 13.464 14.446 13.483 13.921 12.932 13.487 12.907 13.343 13.093 13.53 13.071 13.41 13.027 13.625 13.346 13.308 13.364 12.844 13.619 13.615 12.745 12.877 13.614 14.012 14.632 13.706 12.981 13.061 12.767 13.3 12.762 13.094 13.095 13.103 13.332 13.039 13.258 13.639 13.318 12.719 13.54 13.635 13.45 12.755 13.121 13.584 12.991 13.138 13.519 13.27 13.556 13.667 12.823 13.708 13.164 13.335 12.624 12.317 14.556 13.739 12.664 12.835 13.385 12.812 13.006 13.328 13.171 13.496 12.09 12.792 12.985 12.563 13.08 13.141 12.56 12.811 13.666 13.458 12.035 12.285 12.576 13.6 12.542 12.659 12.883 12.935 12.594 12.874 12.851 13.466 13.448 13.289 12.677 14.101 14.404 13.154 13.629 13.199 13.322 13.781 13.157 11.898 12.667 12.791 13.379 12.278 13.052 13.002 13.701 12.907 13.253 13.294 12.524 12.668 12.032 12.317 12.8 12.798 12.628 12.821 12.942 13.138 12.579 12.71 13.144 12.79 12.514 13.493 14.286 13.563 13.601 13.12 13.303 12.309 12.809 12.89 12.461 13.217 14.335 13.258 13.679 13.431 13.18 13.781 13.475 13.214 13.643 13.877 14.094 13.212 12.964 13.551 13.238 12.39 12.986 13.209 13.093 13.199 14.461 12.808 13.711 14.027 13.96 14.123 13.653 14.538 14.325 14.024 12.817 12.586 12.942 12.655 12.536 13.309 13.523 14.076 12.893 12.912 12.659 12.46 12.425 13.115 13.079 12.176 12.965 12.296 12.699 13.083 12.947 12.579 12.827 12.667 12.702 13.721 13.755 13.584 13.508 14.021 14.041 14.301 14.455 14.128 14.959 15.39 12.541 12.696 12.644 12.381 12.251 12.13 12.625 13.884 12.405 12.913 12.921 13.137 11.975 12.669 12.511 12.743 12.669 12.666 12.828 12.189 12.617 12.793 13.065 12.842 13.244 13.465 13.886 12.972 12.742 13.119 12.739 13.192 12.796 13.462 13.2 13.629 13.049 13.414 12.265 13.542 12.907 12.981 13.403 12.97 13.029 13.538 13.312 13.353 13.139 13.138 13.609 12.401 11.913 12.335 12.871 12.384 12.642 12.611 12.56 12.59 13.089 12.363 12.365 12.994 12.985 13.928 13.779 14.006 13.391 13.43 13.278 13.929 13.113 13.897 14.026 13.966 14.038 13.879 12.541 12.91 12.756 13.079 12.297 13.156 12.953 12.897 13.682 13.254 13.65 12.843 13.291 12.913 13.14 13.178 14.129 14.157 13.578 12.883 13.721 13.379 13.58 14.233 13.408 13.974 14.238 14.883 11.765 12.255 11.912 12.125 12.682 12.352 12.58 12.751 12.896 12.725 12.643 12.255 12.605 13.093 13.088 13.2 12.67 12.856 13.018 13.315 13.279 13.903 13.472 12.883 12.863 12.538 12.494 12.712 12.911 12.347 13.252 12.851 12.635 12.861 13.246 13.445 12.571 12.817 13.099 13.244 12.503 12.815 12.498 12.677 12.841 13.541 12.7 12.67 12.467 13.19 12.87 12.808 13.473 13.331 13.214 13.113 12.859 12.783 13.51 12.106 12.93 13.357 12.419 12.646 13.225 12.804 12.739 12.419 12.428 12.212 12.457 13.258 13.014 13.069 13.309 14.018 12.908 13.145 14.403 13.093 13.114 12.014 12.754 12.934 12.878 12.969 13.293 13.766 13.263 12.728 12.695 13.485 12.929 13.429 13.123 13.057 13.133 13.236 12.813 13.575 13.601 13.169 13.794 12.874 14.255 13.293 12.851 13.359 12.994 13.866 14.15 13.753 13.284 13.537 13.378 13.442 12.766 13.359 13.702 13.036 13.477 13.322 12.996 13.276 12.389 12.741 12.71 12.939 13.268 13.027 13.344 12.709 12.968 13.353 12.162 12.012 13.762 13.217 13.353 12.655 12.738 13.304 12.286 12.219 387.1645000_MZ DHEA sulfate Un 1.0 None None None None C19H28O5S None None None 10.958 11.063 11.441 11.794 11.184 10.717 10.786 10.7 12.099 11.817 10.982 10.757 10.568 10.62 10.931 10.815 11.347 11.304 11.606 11.843 11.504 11.18 11.176 11.551 12.559 11.574 11.567 10.851 11.16 11.391 11.165 11.163 11.297 11.154 11.456 10.837 10.764 10.74 10.992 10.695 11.277 10.733 10.915 10.879 11.793 11.089 12.166 11.216 11.192 11.597 11.296 11.38 12.724 11.216 10.943 12.622 11.035 10.736 11.063 10.719 10.956 11.27 11.16 10.978 11.058 10.942 11.367 10.782 10.808 11.062 10.771 11.168 10.728 11.493 11.181 11.124 12.393 11.132 11.362 11.469 10.718 11.165 11.788 11.363 11.271 11.271 11.1 11.088 11.13 11.418 11.276 11.421 11.04 10.78 11.219 11.464 11.242 11.308 11.118 10.944 11.01 10.777 10.956 11.046 10.765 11.337 12.218 11.356 11.246 11.313 11.133 10.984 11.103 11.393 11.109 11.145 14.745 10.881 11.19 11.328 10.725 10.722 10.93 10.918 10.491 11.382 11.552 11.29 11.192 11.496 11.149 11.531 11.329 10.535 11.283 11.083 10.519 11.407 11.079 10.885 11.552 10.685 11.299 10.953 11.01 10.982 10.933 11.562 11.132 12.455 11.291 11.601 11.285 11.095 11.771 11.143 11.149 11.283 11.909 11.219 10.507 10.973 10.714 10.968 11.034 11.768 12.018 11.339 11.077 11.22 10.93 10.985 11.164 10.791 11.029 11.01 11.355 11.333 11.632 10.943 11.095 11.151 11.211 11.638 11.002 10.756 11.208 11.079 11.041 10.609 11.464 11.041 11.048 11.014 11.379 11.032 11.73 11.073 11.224 13.122 10.889 10.769 11.193 11.263 10.848 10.883 10.818 11.516 10.816 11.484 10.92 10.725 11.502 11.122 11.215 11.223 11.517 10.985 10.885 10.948 12.12 11.145 10.941 11.065 10.987 11.096 11.381 11.236 11.1 11.288 12.249 11.429 11.348 11.293 11.023 10.852 11.17 10.906 11.403 10.532 11.055 11.137 11.477 12.433 11.523 10.856 10.884 11.608 11.252 10.731 10.686 11.477 10.725 10.722 11.158 11.34 11.473 11.464 11.538 11.338 11.808 12.064 11.234 10.899 11.881 11.401 10.729 11.415 10.9 11.357 11.586 13.335 10.961 11.145 11.251 11.547 10.581 10.939 10.968 11.686 11.033 11.679 12.027 11.187 11.31 10.75 10.512 11.842 11.42 11.175 10.923 11.049 11.535 11.978 11.023 11.287 10.832 10.91 10.944 10.567 11.359 11.37 11.442 11.15 11.081 11.425 10.957 11.139 11.324 12.47 10.899 12.002 10.801 10.601 11.113 10.703 10.617 11.015 10.874 11.009 10.797 10.889 11.121 11.145 10.987 10.891 10.951 10.934 10.836 13.17 11.02 10.858 11.21 11.414 11.167 11.264 10.977 10.954 10.913 11.172 11.352 11.296 10.88 11.071 11.395 11.07 11.008 11.34 11.023 11.595 10.773 10.987 11.306 11.21 10.986 11.35 10.98 10.922 11.182 11.472 11.114 11.319 11.02 11.356 11.271 10.736 11.085 11.023 10.96 10.973 11.022 11.224 11.607 11.447 10.828 10.922 11.084 11.303 11.349 11.331 11.077 10.806 11.256 11.231 11.225 11.126 11.166 10.917 10.862 13.977 11.265 11.576 11.097 11.152 11.071 10.959 10.876 11.192 11.11 11.465 10.703 11.038 11.032 10.968 10.747 11.722 11.402 11.226 11.259 11.009 10.86 11.238 10.876 11.112 10.967 10.724 10.905 12.102 11.178 10.547 10.69 10.99 10.973 11.467 11.356 11.412 10.805 10.935 11.062 11.312 10.611 10.772 10.99 10.931 11.129 10.957 11.325 12.252 11.089 10.839 11.314 11.373 11.012 12.344 11.278 10.948 10.823 12.034 12.015 11.094 10.887 11.573 11.096 10.721 11.284 10.671 10.908 11.45 11.211 11.239 11.18 10.952 11.344 11.327 10.786 11.113 10.85 11.227 10.927 10.799 11.773 11.514 10.994 10.997 11.375 11.263 10.881 10.893 11.255 11.249 10.833 10.83 11.502 10.873 12.555 10.967 10.982 11.597 11.325 11.074 10.947 11.119 10.979 11.075 11.719 11.194 10.868 10.52 11.349 10.707 11.724 11.657 11.621 11.194 11.095 11.075 11.096 11.395 11.01 11.612 11.006 11.046 10.789 11.351 11.007 11.756 11.112 11.326 11.49 10.949 11.366 11.182 11.182 10.775 11.146 10.937 11.22 10.727 11.08 11.042 10.737 11.134 10.831 10.995 11.281 11.12 11.115 10.856 10.683 10.85 11.531 10.931 11.063 11.145 11.117 11.288 11.489 11.058 11.083 10.996 11.369 11.412 12.361 11.503 11.928 10.809 10.98 11.102 11.465 11.008 11.036 10.742 11.059 11.265 11.07 10.885 10.959 11.005 11.111 10.665 10.728 10.924 10.867 10.674 10.806 11.255 10.836 11.032 11.259 11.292 10.799 10.856 10.824 11.234 11.25 11.47 10.659 10.923 10.97 11.163 11.37 11.316 10.755 11.109 11.13 10.711 10.615 11.02 10.59 10.75 10.66 11.04 10.848 11.226 11.184 11.431 11.037 10.905 367.2119523_MZ 19-Hydroxy-PGE2 Un 1.0 None None None None 19-Hydroxy-PGE2 is a derivative of PGE2. Both 19-Hydroxy-PGE1 and 19-hydroxy-PGE2 are formed from PGE1 and PGE2 by prostaglandin 19-hydroxylase, a cytochrome P-450 enzyme, in seminal vesicles (PMID: 3196735). 19-Hydroxy-PGE2 is a selective prostanoid EP2-receptor agonist; it doesn't stimulate FP-receptors, and is devoid of activity on thromboxane A2, prostaglandin D2 and prostacyclin sensitive receptors. 19-OH PGE2 is formed in large quantities from PGE2 in human seminal plasma. PGE2 is the most common and most biologically active of the mammalian prostaglandins. It has important effects in labour and also stimulates osteoblasts to release factors which stimulate bone resorption by osteoclasts (a type of bone cell that removes bone tissue by removing the bone's mineralized matrix). (PMID: 16978535, 8248550, 817207). Dinoprostone is a naturally occurring prostaglandin E2 (PGE2) and the most common and most biologically active of the mammalian prostaglandins. It has important effects in labour and also stimulates osteoblasts to release factors which stimulate bone resorption by osteoclasts (a type of bone cell that removes bone tissue by removing the bone's mineralized matrix). PGE2 has been shown to increase vasodilation and cAMP production, to enhance the effects of bradykinin and histamine, to induce uterine contractions and to activate platelet aggregation. PGE2 is also responsible for maintaining the open passageway of the fetal ductus arteriosus; decreasing T-cell proliferation and lymphocyte migration and activating the secretion of IL-1alpha and IL-2. PGE2 exhibits both pro- and anti-inflammatory effects, particularly on dendritic cells (DC). Depending on the nature of maturation signals, PGE2 has different and sometimes opposite effects on DC biology. PGE2 exerts an inhibitory action, reducing the maturation of DC and their ability to present antigen. PGE2 has also been shown to stimulate DC and promote IL-12 production when given in combination with TNF-alpha. PGE2 is an environmentally bioactive substance. Its action is prolonged and sustained by other factors especially IL-10. It modulates the activities of professional DC by acting on their differentiation, maturation and their ability to secrete cytokines. PGE2 is a potent inducer of IL-10 in bone marrow-derived DC (BM-DC), and PGE2-induced IL-10 is a key regulator of the BM-DC pro-inflammatory phenotype. (PMID: 16978535)Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. C20H32O6, 6,15-Diketo,13,14-dihydro-PGF1a, Prostaglandin G2, 20-Hydroxy-PGE2, 6-Ketoprostaglandin E1, 11-Dehydro-thromboxane B2, Thromboxane B3, 5(6)-Epoxy Prostaglandin E1 None None None 12.568 12.728 13.668 12.108 12.634 12.029 12.141 11.811 12.005 12.716 11.924 12.36 11.984 11.905 12.751 12.516 13.344 13.342 13.423 13.878 12.025 12.973 12.071 13.091 12.538 12.465 13.187 11.885 12.613 13.346 13.335 13.491 12.667 13.071 12.59 12.177 11.753 11.569 12.247 11.929 12.428 12.2 11.754 11.701 12.42 12.848 13.343 13.097 13.492 13.453 13.248 12.774 13.219 13.24 11.944 12.622 12.267 11.943 11.856 11.703 11.835 12.25 12.111 13.193 12.64 13.807 13.55 12.055 12.705 12.049 12.055 13.137 12.9 13.158 13.057 13.045 13.249 13.558 11.894 12.99 11.502 12.639 13.487 13.375 13.521 12.894 12.299 12.919 12.721 13.159 13.142 13.006 12.63 12.975 13.048 13.009 12.982 13.204 12.878 12.222 12.062 12.514 12.341 12.128 12.042 11.936 12.025 12.183 12.433 12.418 13.152 12.903 13.307 13.725 12.93 13.291 13.742 12.29 12.317 11.874 12.927 12.521 12.692 12.667 12.172 13.542 13.529 13.576 12.969 13.69 13.27 12.544 13.553 11.923 12.268 12.662 11.745 14.327 13.033 12.519 12.404 11.826 12.844 12.562 13.065 12.835 12.854 13.071 13.234 12.967 12.643 12.747 11.851 11.745 12.775 12.986 12.023 12.171 13.02 12.759 11.825 12.486 11.842 12.523 12.539 13.023 13.112 13.354 13.16 12.73 12.358 11.737 12.319 12.24 13.401 13.244 13.472 12.946 11.872 11.598 13.156 13.155 13.404 13.773 13.032 12.481 13.639 12.305 12.587 12.077 12.39 12.142 12.486 12.253 13.019 13.101 12.981 12.802 13.839 13.02 11.952 12.096 11.919 12.588 12.521 11.972 12.403 12.476 12.337 13.216 12.573 12.053 12.17 12.449 12.754 13.045 13.301 12.28 11.905 12.309 14.216 13.215 12.995 12.542 12.429 12.746 12.548 12.625 12.582 12.814 13.499 13.085 12.818 13.092 12.76 12.461 12.826 12.772 12.096 11.753 13.13 12.89 13.025 13.086 13.353 12.675 11.929 12.021 12.088 12.057 12.012 12.184 12.301 11.753 11.882 12.715 13.512 12.967 12.831 12.35 13.115 13.283 11.932 12.402 11.999 12.392 12.229 13.728 12.337 12.834 12.986 13.101 12.391 13.456 13.241 13.065 11.488 11.331 12.372 12.236 12.042 12.292 12.673 12.875 12.831 11.731 11.779 12.641 13.039 13.378 13.205 13.23 12.914 12.876 13.232 13.164 12.203 11.725 12.335 12.129 13.331 13.495 13.193 13.296 12.998 13.256 12.96 13.007 13.192 12.785 12.559 12.752 12.807 11.762 11.877 11.999 11.884 12.197 12.519 12.433 12.484 12.045 12.488 13.236 13.07 12.747 12.829 11.636 11.791 13.688 11.8 11.555 12.744 12.963 12.573 13.641 11.76 12.509 13.479 12.688 13.115 12.252 12.6 13.206 13.014 12.66 12.102 12.765 11.989 13.428 13.379 13.407 12.91 11.823 12.297 11.939 12.027 12.51 12.418 12.799 13.207 12.752 12.645 12.49 12.317 11.62 12.823 11.973 12.18 12.246 13.39 11.83 12.481 11.962 12.604 12.863 12.714 12.997 12.593 13.417 13.018 12.431 11.666 12.434 11.836 13.176 13.238 12.717 12.551 12.651 13.305 12.921 13.248 11.87 12.167 12.229 12.257 11.868 11.774 11.652 11.992 11.892 12.588 12.09 12.121 12.367 12.715 11.692 12.103 13.243 12.906 13.399 12.934 13.041 13.067 11.63 12.329 12.023 12.212 11.612 11.85 12.561 13.004 12.765 13.2 12.707 12.719 12.501 13.244 13.116 11.61 12.306 11.936 12.148 12.161 11.922 12.899 13.953 12.118 12.25 12.522 13.347 12.813 12.883 13.579 11.916 11.628 12.769 13.64 13.156 13.037 13.629 13.001 12.009 12.623 12.8 12.805 13.266 12.731 12.458 12.297 12.878 13.2 13.126 12.674 13.223 12.121 13.751 11.995 12.495 12.006 12.009 12.548 12.061 12.245 11.939 12.595 13.197 13.881 13.421 12.242 11.617 12.299 12.224 12.161 12.323 12.279 13.549 12.968 11.311 12.775 12.354 12.927 13.323 13.242 12.145 12.161 11.87 12.101 11.86 12.932 12.712 13.278 12.769 12.516 12.728 12.495 13.495 12.231 12.676 12.987 12.744 11.984 12.799 12.886 12.7 13.092 13.465 13.64 13.087 13.438 13.633 13.437 11.388 12.559 12.316 12.445 12.004 13.137 11.795 12.078 13.472 13.285 12.699 12.962 13.084 12.899 11.95 11.936 12.161 11.868 12.042 12.426 12.818 13.245 13.09 13.19 13.368 12.82 12.989 13.207 13.267 12.525 12.138 12.672 12.645 12.496 12.645 12.988 12.791 12.966 12.41 13.338 12.521 12.3 12.741 13.301 12.966 13.104 12.498 12.388 13.279 12.619 11.69 11.678 12.9 12.239 12.132 14.22 13.325 13.153 11.662 11.823 12.581 13.063 12.694 13.061 13.053 12.54 13.055 13.39 12.724 11.959 12.957 13.394 12.154 11.599 13.051 11.727 11.881 12.373 13.5 13.047 13.826 13.499 13.951 11.636 11.536 375.1301259_MZ Riboflavin Un 1.0 None None None None Riboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide. C17H20N4O6 None None None 10.951 11.221 11.746 11.275 11.285 10.686 11.14 11.207 10.914 11.71 11.215 11.088 11.17 11.521 11.027 11.127 11.481 11.097 11.527 11.842 11.212 11.534 11.591 11.594 11.326 11.282 12.035 10.896 11.045 11.155 11.86 11.885 11.298 11.492 11.541 11.47 11.533 11.078 11.218 11.196 11.17 11.271 11.652 12.091 11.701 11.456 11.911 12.031 11.38 11.483 11.639 11.166 11.463 11.736 11.393 11.713 11.816 11.211 11.288 11.773 11.396 11.252 11.002 11.503 11.616 11.645 11.962 11.251 11.643 11.368 11.251 11.148 11.099 11.071 11.398 11.366 11.207 11.648 11.186 11.454 11.378 11.203 11.576 11.575 11.216 11.417 11.167 10.945 10.983 11.39 11.292 11.21 11.144 11.445 11.18 11.277 11.013 11.546 11.404 10.938 11.124 11.047 11.096 11.188 11.165 10.921 11.322 11.542 10.986 11.214 11.22 11.394 11.397 11.66 11.398 11.099 11.52 11.187 11.271 11.579 11.264 11.361 11.016 11.645 11.447 12.205 11.98 11.078 11.257 11.442 11.263 11.443 11.368 11.443 12.14 11.164 12.329 11.932 12.056 10.92 11.698 10.746 11.061 11.436 11.117 10.94 10.891 11.401 11.09 11.063 11.093 11.483 11.469 11.267 11.09 11.282 11.454 11.467 11.118 11.146 11.293 11.392 11.486 11.582 11.047 11.514 12.268 11.03 11.115 11.288 11.328 11.539 11.585 11.235 11.401 11.085 11.222 11.057 11.126 11.007 11.084 11.215 11.202 11.518 11.14 11.02 11.424 11.264 10.76 10.931 11.951 11.463 11.108 11.121 10.835 11.212 11.132 10.975 11.449 11.264 10.967 11.067 11.592 11.405 11.007 11.075 11.309 11.471 11.769 11.173 11.28 11.409 11.087 11.647 10.974 11.332 11.593 11.314 11.356 11.499 12.239 12.16 10.963 10.949 11.045 11.665 12.191 12.053 11.256 11.105 11.641 11.189 11.258 10.848 11.518 10.889 11.084 11.378 11.413 11.004 11.63 11.604 11.249 11.319 11.518 11.41 10.856 11.222 11.344 11.427 11.296 11.76 11.668 11.519 11.12 11.312 11.329 11.159 11.061 11.094 11.622 11.086 11.292 10.913 10.767 11.119 10.981 11.262 11.146 11.131 11.602 11.637 11.251 11.08 11.488 11.139 11.282 11.27 12.241 11.226 11.087 11.221 11.278 11.436 11.385 11.314 11.232 11.213 11.293 11.616 11.383 11.472 11.44 11.529 11.543 11.324 11.313 11.626 11.408 11.731 11.557 11.054 11.039 11.67 11.416 11.256 11.65 11.969 11.589 11.257 11.209 11.315 11.106 11.378 11.148 11.488 11.198 11.567 11.641 11.519 11.862 12.025 11.175 11.149 11.318 11.277 11.248 10.881 10.94 12.372 11.186 11.388 11.011 11.245 11.202 11.489 11.187 11.136 11.135 11.235 11.27 11.393 11.236 11.085 11.536 11.415 11.363 11.324 11.384 11.633 11.198 11.157 11.545 11.227 11.28 11.098 11.746 11.472 10.87 11.315 11.505 11.145 11.098 11.325 11.394 11.476 11.38 11.024 11.164 11.146 11.322 11.328 11.214 11.641 10.998 11.031 10.947 11.326 11.31 11.56 10.949 11.135 10.961 11.504 11.052 11.093 11.359 11.076 11.195 11.169 11.115 11.025 11.576 11.202 10.961 10.968 11.294 11.597 11.14 11.38 10.979 11.16 11.081 11.28 11.029 11.262 11.424 11.352 11.497 11.337 12.513 11.377 10.985 11.195 11.092 11.104 11.145 11.062 11.143 10.998 11.039 11.04 11.152 11.395 11.774 11.476 11.378 11.298 11.436 11.854 11.352 11.454 11.967 12.055 12.116 11.782 11.135 11.23 11.353 11.417 10.814 10.925 11.08 10.999 11.452 11.216 11.17 11.195 11.858 11.417 11.514 11.63 11.355 11.007 11.324 11.093 10.963 11.565 11.096 11.325 11.107 11.073 11.336 11.517 11.1 11.346 11.512 11.527 11.388 10.904 11.31 11.271 11.082 11.215 11.49 11.591 10.952 11.245 11.441 11.341 11.039 11.156 11.231 11.054 11.489 11.422 11.294 11.118 11.605 11.521 11.18 10.854 11.181 11.292 11.342 11.116 11.305 10.927 11.72 11.822 10.836 11.203 11.408 10.827 11.281 11.23 11.18 11.433 11.536 11.487 11.013 11.171 11.193 11.141 11.329 11.779 11.221 11.142 11.149 11.25 11.193 11.374 11.154 11.323 11.825 11.309 11.145 11.454 11.624 10.924 11.227 11.212 11.12 11.141 11.309 11.137 11.304 11.045 11.285 11.363 11.173 11.378 11.422 11.405 11.411 11.557 11.305 11.316 11.443 11.436 11.28 11.265 11.43 11.225 11.889 11.594 11.036 11.279 11.647 11.221 11.682 11.358 11.2 11.979 11.338 11.63 13.225 11.643 11.518 11.411 11.537 11.718 11.536 12.022 12.148 11.052 11.465 11.285 11.962 11.383 11.612 11.911 11.494 11.197 11.642 11.46 11.203 11.783 11.558 11.735 11.241 12.629 11.91 12.502 12.21 11.044 11.307 11.424 11.475 11.611 11.595 12.522 12.319 11.702 11.735 11.324 11.204 11.286 375.2191795_MZ Resolvin D2 Un 1.0 None None None None Resolvin D2 is an autacoid resolvin. Autacoids are chemical mediators including the families of resolvins and protectins, defined by their potent bioactions and novel chemical structures. The bioactive local mediators, or autacoids, that require enzymatic generation from the omega-3 essential fatty acid EPA were first identified in resolving inflammatory exudates in vivo and carry potent stereoselective biological actions. Resolvins of the E (RvE) series are derived from eicosapentaenoic acid (EPA). Those derived from docosahexaenoic acid (DHA) were termed resolvins of the D series, for example resolvin D1 (RvD1).Resolvins and protectins have specific stereoselective actions which evoke biological actions in the nanogram range in vivo and are natural exudate products. Resolvins and protectins as distinct chemical families join the lipoxins as potent agonists of endogenous anti-inflammation and are proresolving chemical mediators of interest in human disease as potential new approaches to treatment. The term resolvins (resolution-phase interaction products) was first introduced to signify that these new structures were endogenous mediators, biosynthesized in the resolution phase of inflammatory exudates, possessing very potent anti-inflammatory and immunoregulatory actions. These actions include reducing neutrophil traffic, regulating cytokine and reactive oxygen species, and lowering the magnitude of the response. In recent years, investigators have recognized inflammation as playing a key role in many prevalent diseases not previously considered to be of inflammatory etiology. These include Alzheimer's disease, cardiovascular disease, and cancer, which now join those well-appreciated inflammatory disorders such as arthritis and periodontal disease. Identifying the molecular mechanism(s) that underlie the many reports of the benefits of dietary omega-3 PUFAs remains an important challenge for nutrition and medicine. Thus, that these new mediator families, resolvins and protectins, are biosynthesized from EPA and DHA, act locally, and possess potent, novel bioactions is of interest to researchers. (PMID: 17090225). C22H32O5, Resolvin D1, 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid None None None 12.661 12.452 13.193 11.939 11.982 12.378 12.354 12.689 12.149 11.844 11.928 12.599 11.597 11.865 12.718 11.965 12.863 12.983 12.906 13.258 11.709 13.227 12.483 13.012 12.637 12.342 12.922 11.767 12.188 12.903 12.994 13.15 11.889 13.133 12.83 12.153 11.612 11.352 11.89 11.595 12.512 12.681 11.925 11.716 12.062 13.005 12.634 12.894 13.467 13.548 12.625 12.922 12.742 12.653 11.984 11.989 13.2 11.597 11.882 11.964 12.176 12.325 11.397 12.765 12.371 12.618 12.534 11.899 13.132 12.207 11.841 12.81 12.832 12.69 12.861 13.084 13.038 13.094 12.742 12.601 11.628 12.414 13.235 13.288 13.878 12.754 12.435 13.099 12.947 13.415 12.735 13.331 12.381 12.591 13.873 12.622 11.942 13.868 13.243 11.757 11.768 13.111 12.368 12.466 12.051 11.757 11.974 11.913 12.674 12.123 12.924 13.04 12.32 13.81 11.758 13.465 13.589 12.021 11.968 12.047 12.751 12.274 13.188 12.558 12.22 13.672 13.368 13.432 12.333 13.068 12.962 12.107 13.09 12.044 12.396 12.944 11.759 14.447 12.979 12.377 13.108 11.761 12.578 11.98 12.539 12.853 12.574 12.333 12.38 12.695 12.342 12.23 12.075 11.819 12.589 12.465 12.319 12.12 12.896 12.278 11.72 12.53 11.808 12.867 12.184 12.944 12.949 13.119 13.019 13.36 12.974 11.713 12.12 12.887 13.4 11.936 13.277 12.704 11.935 11.55 12.695 12.315 12.855 13.971 12.566 12.988 13.08 12.119 12.144 12.49 12.053 11.797 11.997 11.701 12.271 12.297 12.53 12.452 13.68 12.794 11.459 12.145 11.846 12.436 12.227 12.066 12.515 12.071 12.077 12.661 12.586 12.196 12.328 12.536 12.261 12.47 13.139 11.864 12.244 12.84 14.388 13.785 12.777 12.122 12.291 13.134 13.11 13.168 12.278 13.067 12.752 12.738 12.363 12.589 12.79 12.972 12.184 12.564 11.639 11.674 13.225 12.676 12.436 12.472 12.796 12.881 11.914 12.723 12.407 12.014 12.223 12.348 12.353 12.012 11.876 12.507 13.214 12.558 12.939 12.428 12.706 12.823 11.727 12.163 11.951 12.467 13.004 12.496 11.802 12.879 12.354 13.909 11.894 12.268 13.733 12.518 11.687 11.466 13.03 12.142 12.091 12.429 12.305 12.922 12.551 11.646 11.637 12.331 12.559 12.854 13.779 12.834 12.777 12.629 12.913 13.011 12.2 12.223 11.958 12.117 13.052 12.478 12.715 12.93 11.987 12.775 12.5 13.034 12.657 12.528 12.849 13.117 12.706 11.488 11.753 12.59 12.385 12.797 12.651 12.665 12.724 12.042 11.804 12.785 12.764 12.924 12.877 11.417 11.546 13.194 11.652 11.611 12.068 12.912 11.466 13.226 12.186 13.09 13.118 12.595 12.711 12.014 12.447 12.311 12.833 12.856 11.784 12.615 12.191 11.594 12.195 12.301 12.182 11.871 11.961 11.944 12.035 12.418 11.582 12.017 12.622 12.711 12.444 12.585 13.591 12.031 12.598 11.893 11.717 12.145 13.351 12.147 12.017 12.039 13.796 12.739 12.134 12.713 12.35 12.535 12.843 12.631 11.709 12.254 12.171 12.751 13.041 12.517 12.304 12.174 13.603 12.711 13.054 12.187 12.277 12.583 12.235 12.313 11.623 11.808 11.995 12.116 12.734 12.252 12.426 11.936 12.644 11.594 12.072 12.855 13.159 13.68 12.823 13.156 13.053 11.541 12.123 11.916 12.48 11.536 11.5 12.121 12.558 12.654 13.199 12.513 12.378 12.373 12.978 13.335 11.609 12.028 11.916 12.363 12.266 12.135 12.565 12.616 12.244 12.319 12.488 12.732 12.561 12.378 13.445 12.009 11.802 12.71 13.398 12.209 12.0 12.837 11.962 11.705 12.426 13.281 12.474 13.274 12.249 12.314 12.367 12.571 13.126 12.964 13.095 12.99 12.211 13.49 11.971 12.651 12.188 12.253 12.528 12.152 12.249 11.958 12.328 13.455 13.615 13.601 12.573 11.807 12.629 12.208 11.899 12.018 12.0 12.011 12.62 11.748 12.538 12.126 13.391 12.779 12.842 11.826 12.612 11.617 12.172 11.697 12.215 12.353 12.616 12.281 12.38 13.536 13.385 13.192 12.601 13.308 12.705 12.271 11.471 12.417 12.189 12.571 12.742 13.301 12.901 12.411 12.819 13.241 13.066 11.495 12.796 12.904 12.706 11.754 13.453 12.078 12.277 12.843 13.097 12.812 13.391 12.969 13.195 12.231 12.344 12.279 12.283 12.323 12.57 12.594 12.695 12.367 12.72 12.587 12.533 12.489 12.157 13.242 12.432 12.353 12.466 12.443 12.204 12.202 12.319 12.619 13.304 12.941 13.13 12.922 12.184 12.867 13.249 12.191 12.593 13.072 12.453 13.278 12.158 11.799 12.011 12.069 12.131 11.946 14.631 13.021 13.409 11.227 11.608 12.412 12.793 11.427 11.433 12.422 12.16 13.123 12.566 12.806 12.273 13.035 13.109 12.103 11.614 12.851 11.666 12.963 12.386 13.2 12.484 13.67 12.737 13.508 11.336 11.735 381.1552403_MZ 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid Un 1.0 None None None None Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. C19H26O8 None None None 11.082 11.049 11.588 11.058 11.344 11.472 11.069 11.131 10.88 12.061 10.827 11.088 10.7 11.209 11.247 11.221 11.439 11.349 11.591 11.845 11.281 11.315 11.596 11.401 11.306 11.289 11.759 10.951 11.079 11.458 11.281 11.268 11.172 11.221 11.266 11.143 11.095 11.466 11.203 11.303 11.258 10.841 11.266 10.985 11.968 11.404 12.226 11.282 11.282 11.085 11.398 11.553 11.406 11.401 11.288 11.739 11.127 11.129 11.051 10.808 11.228 11.236 11.444 11.342 11.138 11.045 11.348 10.89 11.168 10.759 11.404 11.298 11.039 11.714 11.87 11.391 11.697 11.548 11.193 11.608 11.491 11.207 11.547 11.141 11.287 11.331 11.3 11.423 11.189 11.53 11.385 11.362 10.909 11.155 11.129 11.33 11.051 11.239 11.21 11.348 11.005 11.161 11.294 11.216 11.188 10.951 11.371 11.233 11.225 11.374 11.32 11.261 11.191 11.358 11.238 11.184 11.647 11.124 11.509 11.522 11.256 11.107 11.17 11.359 11.426 11.715 11.445 11.425 11.393 11.545 11.473 11.23 11.612 11.447 11.092 11.401 10.875 11.743 11.33 11.064 11.624 11.127 11.505 11.219 11.353 11.176 11.263 11.815 11.014 11.187 11.32 11.689 11.43 11.12 11.078 11.24 11.112 11.125 11.052 11.095 11.19 11.064 11.01 11.389 11.198 11.299 12.111 11.341 11.298 11.388 11.495 10.87 11.033 10.937 11.511 11.287 11.344 11.346 11.449 11.132 11.078 11.311 11.397 11.289 11.133 11.306 11.379 11.014 11.078 10.97 11.416 11.259 11.29 10.908 11.198 11.163 11.537 11.211 11.469 11.202 11.239 10.939 11.231 11.189 10.983 11.037 11.023 11.644 10.987 11.363 11.14 10.932 11.553 11.345 11.089 11.229 11.492 11.044 10.936 11.074 12.055 11.644 11.18 10.959 10.965 11.133 11.442 11.544 11.476 11.177 12.03 11.205 11.223 11.286 11.228 11.399 11.118 10.992 11.495 10.939 11.263 11.565 11.337 11.246 11.405 10.974 11.468 11.808 11.586 11.207 11.194 11.24 11.431 11.198 11.119 11.685 11.517 11.418 11.417 11.321 11.443 11.371 10.888 11.54 11.276 11.036 11.04 11.213 10.8 11.065 11.44 11.239 11.282 11.256 11.468 11.087 11.078 11.204 11.327 11.206 11.156 11.357 11.569 11.369 11.219 10.904 11.087 11.224 11.608 11.292 11.381 11.307 11.295 11.162 11.175 11.073 11.152 10.925 11.447 11.079 11.462 11.293 11.468 11.291 11.171 11.361 11.153 11.316 11.405 10.952 11.065 11.441 11.127 11.258 11.101 11.194 11.107 11.208 11.113 11.536 11.453 11.245 11.394 11.262 11.192 11.257 11.285 10.952 10.756 12.954 11.07 11.03 11.008 11.388 11.225 11.708 11.219 11.281 11.358 11.165 11.532 11.386 11.084 10.98 11.263 11.302 11.136 11.403 11.901 11.595 11.273 11.211 11.43 11.606 11.259 11.509 11.153 11.252 11.524 11.54 11.381 11.155 11.338 11.357 11.186 11.206 11.317 11.009 11.043 11.034 11.604 11.167 11.067 10.976 11.1 11.11 11.069 11.513 11.25 11.32 11.187 11.154 11.036 11.31 11.458 11.262 11.222 11.097 11.134 11.295 11.463 11.471 11.411 11.132 11.175 10.875 11.111 11.423 10.839 10.859 11.043 11.196 11.097 11.29 11.293 11.56 11.405 11.269 11.351 11.369 11.046 11.364 11.123 11.355 11.392 10.963 10.992 11.476 11.101 10.659 10.882 11.303 11.12 11.409 11.294 11.293 11.139 11.189 11.373 11.45 10.932 11.168 11.176 11.499 11.289 11.391 11.492 11.576 11.245 11.052 11.233 11.381 11.326 11.124 11.538 11.401 11.206 11.373 11.75 11.281 11.149 11.573 11.415 11.143 11.381 11.034 10.772 11.65 11.005 11.345 11.235 11.321 11.272 11.546 11.204 11.215 11.309 11.784 11.279 11.823 11.115 11.38 11.076 11.042 11.099 11.167 10.981 11.267 11.78 11.525 11.148 10.832 11.312 11.23 11.196 11.057 11.145 11.471 11.478 10.953 11.205 11.126 11.219 11.215 11.655 11.608 11.198 10.826 11.387 10.932 11.256 11.563 11.605 11.412 11.691 11.074 11.303 11.916 11.076 11.163 11.484 11.344 11.24 11.16 11.241 11.236 11.295 11.511 11.358 11.14 11.253 11.476 11.326 11.208 11.315 11.31 11.155 10.959 11.609 11.1 11.076 11.218 11.57 11.31 11.144 11.267 11.243 11.108 11.132 10.962 11.197 10.779 11.197 11.309 11.197 11.375 11.247 11.282 11.302 11.089 11.48 11.674 11.169 11.128 11.444 11.252 11.208 11.284 11.652 11.439 11.488 11.156 11.261 11.289 11.249 11.365 11.368 11.377 11.591 10.862 11.208 11.314 11.053 10.961 10.93 11.232 11.216 10.943 12.011 11.445 11.284 10.875 11.193 11.387 11.463 11.039 11.018 11.435 11.218 11.38 11.283 11.32 10.924 11.292 11.548 10.996 11.007 11.392 10.742 11.079 11.047 11.355 11.212 11.555 11.272 11.456 11.099 10.876 403.3404000_MZ 7-Dehydrocholesterol Un 1.0 None None None None C27H44O None None None 10.628 10.554 10.624 10.621 11.094 10.775 10.597 10.56 10.533 11.872 11.093 10.714 10.849 10.487 10.74 10.599 10.518 10.754 10.958 10.569 10.827 10.637 10.491 10.845 10.957 10.988 10.61 10.506 10.946 10.841 10.631 10.627 10.836 10.694 10.71 10.905 10.758 10.785 10.396 10.833 10.843 10.703 11.345 10.686 10.13 10.713 11.386 10.774 10.823 10.363 10.198 11.021 10.784 10.78 10.506 10.838 10.404 10.488 10.709 10.661 10.514 10.683 10.318 10.765 10.616 10.613 10.337 10.878 10.856 10.568 10.859 10.811 10.802 10.8 10.47 10.681 10.503 11.015 10.762 10.926 10.446 10.868 10.825 10.681 10.768 10.635 10.745 10.702 10.613 10.558 10.763 10.604 10.713 10.589 10.963 10.87 10.852 10.6 10.85 10.647 10.94 10.926 10.734 10.813 10.639 10.786 10.796 10.544 10.647 10.506 10.282 11.63 10.682 10.563 10.449 10.741 10.916 10.352 10.829 10.571 10.728 10.497 10.683 10.656 10.526 10.252 10.49 10.608 10.597 10.854 10.779 10.869 10.971 10.407 10.583 10.82 10.797 10.674 10.844 10.704 10.85 10.86 10.813 10.606 10.765 11.025 10.783 10.807 10.313 10.976 10.822 11.32 10.645 10.618 10.995 10.724 10.982 10.757 10.515 10.449 10.531 10.851 10.575 10.543 10.974 10.704 10.616 10.856 11.016 10.878 10.813 10.674 10.657 10.678 10.759 10.575 10.402 10.703 10.755 10.485 11.193 10.508 10.446 10.91 10.758 13.284 10.539 10.814 10.716 10.859 10.425 10.421 10.755 10.635 10.694 10.706 11.002 10.809 11.725 11.912 10.381 10.464 10.685 10.487 10.613 10.835 10.491 10.517 10.545 11.045 10.539 10.566 10.738 10.717 10.679 10.789 10.708 10.365 10.419 10.48 10.178 10.064 11.978 10.769 10.718 10.656 10.404 10.412 10.947 11.132 10.638 10.748 10.345 10.941 10.612 10.762 10.881 10.557 10.698 10.989 10.71 10.368 10.611 10.635 10.39 10.566 10.71 10.782 10.614 10.782 10.675 10.807 10.706 10.564 10.644 10.761 11.068 10.707 10.881 11.028 10.633 10.613 10.792 10.932 10.8 10.482 10.735 10.657 10.514 10.616 10.733 10.337 10.442 10.709 10.421 10.764 10.461 10.416 10.633 10.878 10.781 10.949 10.606 10.964 11.085 10.813 10.684 10.593 10.769 10.842 10.571 10.414 10.646 10.492 10.503 10.618 10.958 10.69 10.736 10.697 10.5 10.547 10.528 10.487 10.679 10.771 10.58 10.827 10.94 10.856 10.735 10.508 10.819 10.577 10.655 10.581 10.571 10.72 10.609 10.547 10.66 10.188 10.785 10.728 10.832 10.729 10.641 10.674 10.716 11.479 11.019 10.673 10.836 10.693 10.919 10.684 10.709 10.796 10.4 10.555 10.68 10.704 10.521 10.458 10.486 10.554 10.588 10.56 10.547 10.411 10.562 10.668 10.866 10.61 10.56 10.629 10.399 10.703 11.141 10.601 10.689 10.638 10.632 10.823 10.964 10.585 10.549 10.598 11.144 10.629 10.728 10.817 10.627 10.712 10.684 10.869 10.737 10.923 10.72 10.587 10.948 10.549 10.671 10.89 10.729 10.851 10.59 10.525 10.586 10.955 10.816 11.175 10.578 11.025 10.958 10.658 10.814 10.761 10.698 10.502 10.741 10.302 11.382 10.636 11.071 10.335 10.507 10.595 10.405 10.626 11.006 10.765 11.286 10.743 10.604 10.548 10.592 10.683 11.128 10.48 10.638 10.725 10.62 10.817 10.644 10.405 10.601 10.639 10.705 10.687 10.552 10.832 10.521 10.371 10.521 10.566 11.101 10.436 10.867 10.879 11.24 10.838 10.694 10.813 10.651 10.535 10.607 11.14 11.074 10.965 10.651 10.85 10.847 10.837 10.749 10.932 10.461 10.812 10.63 10.398 10.58 10.433 10.907 10.993 10.621 10.907 10.57 13.19 10.345 10.861 10.968 10.907 10.619 10.667 10.534 10.581 10.5 10.598 11.918 10.516 10.605 10.766 10.55 10.577 10.6 10.362 10.538 11.507 10.563 10.823 10.837 10.858 10.811 10.749 11.085 10.654 10.711 11.202 10.588 10.311 10.577 10.723 10.646 10.692 10.676 10.469 10.628 10.535 10.485 10.597 10.792 10.53 10.517 10.552 10.23 10.675 10.78 10.585 10.477 10.783 10.684 10.725 10.855 10.331 10.788 10.726 10.584 10.439 10.761 10.64 10.696 10.87 10.761 10.53 10.596 10.837 10.885 10.89 10.653 10.554 10.619 10.748 10.655 10.583 10.686 10.771 11.04 10.612 10.596 10.548 10.89 10.727 10.686 10.866 10.916 10.619 11.216 10.584 10.985 11.073 10.613 10.56 10.523 10.597 10.59 10.784 10.512 10.66 10.859 10.573 11.029 10.767 10.77 10.837 10.749 10.829 10.434 11.168 10.798 10.821 12.958 10.68 10.671 10.683 10.829 10.662 10.512 10.481 10.728 10.876 10.585 10.954 10.75 10.443 10.828 11.125 10.605 10.701 10.632 10.692 10.733 10.585 10.371 10.48 10.465 11.114 10.43 10.403 386.0157422_MZ dCDP Un 1.0 None None None None dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. C9H15N3O10P2 None None None 12.615 12.845 12.431 13.912 13.249 11.655 13.183 13.117 13.195 12.177 13.761 12.96 13.644 12.76 13.462 13.348 13.187 12.598 13.105 12.64 12.588 12.128 12.652 12.765 12.947 13.435 12.551 14.036 12.625 12.144 12.696 12.448 13.148 13.067 12.892 13.063 13.407 13.054 12.873 13.151 12.661 13.077 13.32 13.756 13.283 12.964 11.571 13.292 13.216 13.192 12.877 12.18 12.55 12.769 13.219 12.866 12.962 14.108 12.991 13.346 13.525 12.824 13.222 13.401 13.707 12.96 13.337 13.169 13.15 13.336 11.988 12.257 12.755 12.365 12.635 12.699 12.833 12.095 12.633 12.524 13.263 12.673 12.084 13.089 11.913 12.924 12.376 12.732 12.885 13.103 12.751 12.181 13.245 13.483 12.807 12.86 12.937 12.79 12.871 13.663 13.444 13.253 13.311 12.233 13.399 12.982 13.589 12.93 12.918 13.887 13.183 12.73 13.122 12.646 13.87 12.679 11.506 11.557 12.1 12.371 12.733 13.197 12.939 12.996 13.177 11.606 11.685 12.154 12.807 12.038 13.428 12.878 12.203 12.867 12.83 12.166 12.704 11.823 11.819 13.287 12.642 13.918 11.937 13.422 12.346 12.143 12.802 12.127 13.936 12.75 12.293 12.533 13.323 13.741 12.487 12.471 12.345 13.527 13.335 13.24 12.914 13.148 13.281 13.008 12.87 12.753 12.43 12.696 12.426 12.623 12.707 13.241 13.468 12.954 12.72 13.12 12.688 12.733 12.755 12.912 12.0 12.102 12.755 11.866 13.005 12.629 12.953 13.134 12.627 12.757 12.939 13.284 13.094 13.543 12.937 12.895 12.276 13.099 12.505 12.714 14.051 13.147 13.003 12.979 13.414 12.891 13.548 12.562 13.525 12.621 13.311 13.036 12.074 13.408 13.368 13.529 12.941 13.211 13.805 13.236 11.753 11.94 12.833 13.022 13.423 13.506 11.884 11.846 12.194 12.358 11.617 11.809 13.334 12.304 13.341 12.534 12.718 13.073 13.283 13.258 12.428 12.964 13.197 13.001 12.835 13.794 12.896 12.615 12.455 12.716 12.533 12.983 12.958 13.017 13.834 12.301 12.34 12.677 12.407 13.048 12.901 12.902 13.206 12.755 12.645 12.831 12.712 13.435 13.992 13.676 12.976 13.378 14.073 13.294 12.3 12.456 14.658 13.859 12.972 12.896 13.452 12.643 12.717 12.24 13.612 13.487 13.219 12.668 12.532 12.902 12.596 13.077 12.446 12.744 12.92 12.735 13.217 13.758 13.098 13.421 13.193 12.162 11.946 13.026 13.573 12.911 13.084 13.401 12.608 12.724 13.567 12.686 13.165 13.359 12.621 13.116 13.133 12.246 12.711 12.52 12.69 12.924 12.745 12.803 12.912 13.17 13.232 14.01 13.077 12.265 13.164 13.585 13.255 12.646 12.874 12.486 12.654 12.009 12.881 13.024 12.756 12.951 13.174 13.555 13.118 12.54 13.24 12.976 13.422 13.115 12.445 12.154 12.402 12.928 13.191 12.94 12.815 12.987 12.907 12.733 13.021 13.334 12.864 13.07 13.142 13.195 13.186 12.412 13.713 13.33 12.346 12.856 12.717 13.215 13.699 12.757 12.572 12.508 12.93 13.121 12.815 12.602 13.262 12.295 12.636 12.776 13.339 13.164 13.01 13.066 12.75 12.348 13.089 12.909 13.055 13.205 13.359 11.909 13.113 13.98 13.143 13.243 12.594 12.995 12.598 12.71 12.251 12.838 12.44 12.94 12.23 13.058 12.272 13.013 12.698 13.38 13.571 12.838 12.582 13.404 12.992 13.271 12.699 12.622 12.957 12.717 12.9 12.792 12.383 12.852 13.351 12.364 13.236 12.809 13.105 12.839 12.597 12.872 12.91 12.832 12.854 12.472 12.649 12.78 12.704 12.918 12.638 12.513 12.287 12.664 13.516 12.826 12.111 12.602 12.332 12.474 13.583 12.245 13.344 12.474 12.679 12.832 12.447 12.352 12.906 12.858 13.107 12.35 13.606 12.395 12.936 12.279 12.863 12.089 12.96 13.261 13.099 12.826 12.122 12.632 13.107 13.471 12.536 12.994 12.678 13.343 13.016 12.321 12.616 13.072 13.019 12.68 12.825 12.553 12.158 12.644 12.522 12.526 12.795 13.622 13.236 12.435 11.978 12.702 12.481 12.967 12.949 12.748 13.417 12.641 12.806 12.859 13.279 12.828 12.765 12.835 12.833 12.622 12.416 12.514 13.133 12.244 12.759 12.873 13.017 12.894 13.1 13.179 12.084 12.897 13.624 11.565 12.725 13.607 13.364 12.901 12.489 13.094 13.081 13.299 13.033 13.463 12.896 13.136 12.716 12.946 12.955 12.842 12.929 13.141 12.36 12.471 13.09 13.273 12.314 13.582 12.932 12.881 13.181 12.687 13.271 12.573 12.743 12.574 13.571 13.346 12.592 12.743 12.383 13.34 12.9 13.018 13.565 13.497 12.792 12.92 13.094 13.035 12.047 12.437 13.073 13.695 13.508 12.903 12.708 13.773 14.068 12.309 12.471 12.353 12.702 13.005 13.954 13.08 13.212 12.985 12.954 13.068 13.349 13.458 13.457 12.894 13.073 12.765 13.345 11.981 13.852 13.312 388.9442000_MZ Phosphoribosyl pyrophosphate Un 1.0 None None None None Phosphoribosyl pyrophosphate (PRPP) is a pentosephosphate. The key substance in the biosynthesis of histidine, tryptophan, and purine and pyrimidine nucleotides. It is formed from ribose 5-phosphate by the enzyme ribose-phosphate diphosphokinase. It plays a role in transferring phosphate groups in several reactions. (Wikipedia). C5H13O14P3 None None None 11.312 11.335 11.109 11.772 11.717 11.525 11.57 11.442 11.569 11.298 11.729 11.34 11.955 11.724 11.815 11.583 11.22 11.27 11.247 11.298 11.665 11.341 11.48 11.485 11.586 11.845 11.272 11.828 11.371 10.992 11.371 11.485 11.477 11.284 11.503 11.236 11.473 12.137 11.248 11.751 11.171 11.418 11.592 11.778 11.181 11.455 11.221 11.32 11.51 11.523 11.445 11.266 11.245 11.588 11.352 11.591 11.504 11.71 11.737 11.573 11.801 11.574 11.656 11.608 11.533 11.345 11.394 11.782 11.333 11.525 11.354 11.254 11.019 11.143 11.488 11.131 11.025 11.009 11.58 11.315 11.894 11.769 11.129 11.234 11.002 11.223 11.605 11.449 11.306 11.183 11.614 11.261 11.372 11.395 11.29 11.323 11.502 11.17 11.578 11.558 11.725 11.464 11.682 11.538 11.406 11.324 11.452 11.649 11.31 11.516 11.527 11.253 11.287 11.227 11.809 11.209 11.039 11.53 11.371 11.767 11.308 11.278 11.545 11.56 11.598 11.333 11.403 11.092 11.418 11.072 11.335 11.597 11.194 11.771 11.441 11.415 11.615 11.165 11.314 11.26 11.629 11.58 11.304 11.65 11.346 11.218 11.191 11.26 11.525 11.278 11.23 11.574 11.551 11.513 11.307 11.269 11.551 11.43 11.342 11.434 11.437 11.707 11.533 11.388 11.842 11.585 11.295 11.2 11.225 11.342 11.615 11.893 11.602 11.53 11.544 11.268 11.143 11.606 11.23 11.422 11.426 11.209 11.412 11.165 11.521 11.451 11.428 11.624 11.184 11.599 11.42 11.337 11.417 11.622 11.418 11.428 11.404 11.762 11.506 11.44 11.642 11.455 11.527 11.792 11.419 11.372 11.669 11.343 11.731 11.206 11.655 11.725 11.338 11.59 11.511 11.432 11.188 11.759 11.496 11.596 11.507 11.599 11.44 11.784 11.654 11.566 11.44 11.622 11.419 11.262 11.406 11.129 11.469 11.369 11.155 11.408 11.358 11.474 11.795 11.86 11.276 11.469 11.32 11.191 11.306 11.494 11.449 11.325 11.207 11.5 11.453 11.544 12.115 11.811 11.771 11.376 11.31 11.432 11.252 11.748 11.584 11.073 11.609 11.304 11.315 11.584 11.534 11.425 11.742 11.638 11.432 11.395 11.447 11.336 11.349 11.263 11.742 11.838 11.623 11.385 11.697 11.459 11.352 11.482 11.813 11.774 11.789 11.595 11.355 11.311 11.511 11.507 11.187 11.371 11.237 11.497 11.534 12.024 11.739 11.757 11.244 10.936 11.101 11.3 11.526 11.283 11.605 11.336 11.294 11.285 11.497 11.59 11.432 11.583 11.417 11.501 11.624 11.467 11.492 11.436 11.138 11.424 11.371 11.421 11.197 11.404 11.422 11.756 11.686 10.96 11.972 11.656 11.298 11.369 11.68 11.142 11.571 11.3 11.412 11.822 11.559 11.271 11.474 11.522 11.759 11.361 11.604 11.638 11.859 11.435 11.314 11.398 11.355 11.512 11.391 11.462 11.657 11.481 11.364 11.338 11.55 11.44 11.434 11.694 11.363 11.672 11.391 11.642 11.396 11.504 11.101 11.513 11.423 11.661 11.725 11.289 11.202 11.409 11.619 11.497 11.51 11.444 11.551 11.83 11.427 11.269 11.562 11.503 11.5 11.19 11.316 11.306 11.709 11.193 11.387 11.398 11.876 11.303 11.944 11.814 11.565 11.556 11.371 11.452 11.379 11.592 11.555 11.763 11.362 11.39 10.829 11.409 11.139 11.372 11.425 11.607 11.731 11.581 11.716 11.762 11.467 11.298 11.341 11.121 11.345 11.208 11.265 11.406 11.247 11.37 11.617 11.383 11.52 11.501 11.448 11.517 11.484 11.043 11.591 11.682 11.263 11.096 11.285 11.251 11.407 11.355 11.545 11.519 11.155 11.347 11.19 11.348 11.697 11.709 11.438 11.528 11.618 11.341 11.612 11.251 11.675 11.227 11.337 11.472 11.741 11.604 11.586 11.04 11.541 11.291 11.543 11.379 11.666 11.665 11.489 11.651 11.508 11.356 11.237 11.379 11.531 11.562 11.596 11.278 11.56 11.73 11.551 11.517 11.573 11.751 11.346 11.403 11.173 11.181 11.107 11.53 11.587 11.851 11.616 11.7 11.012 11.002 11.125 11.378 11.623 11.591 11.567 11.398 11.643 11.228 11.567 11.692 11.568 11.315 11.245 11.706 11.115 11.455 11.387 11.656 11.548 11.269 11.517 11.538 11.535 11.33 11.462 11.576 11.041 11.58 11.637 11.282 11.306 11.74 11.611 11.562 11.672 11.398 11.429 11.387 11.73 11.522 11.331 11.63 11.519 11.464 11.255 11.423 11.412 11.644 11.205 11.147 11.395 11.404 11.514 11.566 11.658 11.245 11.417 11.263 11.406 11.547 11.328 11.64 11.464 11.652 11.02 11.637 11.194 11.545 11.676 11.017 11.575 11.283 11.371 11.432 11.682 11.692 11.202 11.119 11.202 11.764 11.495 11.629 11.051 11.535 11.568 11.004 11.935 11.575 11.337 11.763 11.727 11.615 11.588 11.793 11.631 11.45 11.767 11.872 11.622 11.361 11.527 11.109 11.346 10.987 11.944 11.813 391.1295772_MZ Un 1.0 None None None None C22H20N2O5 None None None 11.023 10.9 11.014 10.965 10.846 10.613 10.861 11.013 10.777 10.831 10.827 10.651 10.926 11.187 10.959 11.223 11.213 11.063 11.006 11.142 10.708 11.0 11.211 11.242 10.903 11.098 11.277 10.852 10.963 11.121 11.142 11.136 10.992 11.117 11.099 10.773 11.046 11.147 11.258 10.986 10.96 10.74 10.82 10.915 11.392 11.015 11.067 11.072 11.107 11.114 11.132 11.159 10.869 11.054 11.046 10.944 10.826 10.909 10.913 10.615 11.096 10.873 10.981 10.92 10.86 10.815 11.006 11.232 11.093 10.801 10.622 11.007 11.065 10.757 11.261 10.944 11.02 11.116 10.747 11.191 11.032 10.978 11.321 11.109 10.91 10.933 11.108 11.306 10.936 11.138 11.099 11.088 10.742 10.884 11.122 10.889 10.723 11.106 11.112 11.119 10.872 11.221 10.759 11.007 10.899 10.905 11.117 11.115 10.976 11.04 11.038 11.157 10.953 11.173 11.032 11.041 10.93 10.795 10.867 11.153 10.729 10.921 10.801 10.985 10.907 11.552 11.49 10.89 11.001 11.31 10.932 11.012 11.008 11.132 10.778 10.978 10.725 11.195 11.247 10.864 11.088 10.812 11.172 10.934 11.141 10.86 11.022 11.376 10.832 11.161 11.118 10.986 10.984 10.821 10.616 10.73 10.732 10.944 11.049 10.855 10.847 10.982 10.941 10.993 11.047 11.243 11.507 10.797 10.934 11.034 11.057 11.215 10.988 10.766 11.068 11.091 11.0 11.009 11.335 11.068 10.882 10.804 11.025 10.808 10.456 10.765 11.049 10.815 10.912 11.046 10.862 10.826 11.091 10.732 10.766 10.794 11.064 10.795 11.218 10.781 11.07 11.007 11.016 10.898 10.931 10.715 11.128 10.818 11.023 10.733 11.019 11.117 11.016 11.303 10.866 11.177 11.305 10.968 11.005 10.796 11.588 11.478 11.078 13.706 10.892 11.023 11.519 11.408 10.987 10.707 11.11 10.694 11.154 10.838 10.865 10.886 10.751 10.892 11.065 10.777 11.016 11.366 10.899 11.101 11.009 11.081 11.167 11.332 11.193 10.915 10.713 11.138 11.17 10.962 11.04 11.113 11.082 10.762 11.002 10.953 11.019 10.734 10.89 10.709 10.882 10.836 10.988 10.961 10.791 11.169 11.244 11.137 10.886 10.855 10.963 10.864 10.745 10.803 11.054 11.098 11.112 10.98 11.137 10.961 11.08 10.877 10.793 10.841 10.996 11.044 11.164 11.234 11.018 10.999 10.991 10.992 10.791 11.961 10.916 10.93 11.08 11.032 11.065 11.071 11.038 11.028 11.01 11.199 11.254 10.871 10.905 10.981 10.698 11.316 11.283 11.141 11.175 11.087 11.101 11.036 11.195 11.115 10.847 11.132 11.17 10.994 10.921 10.81 10.476 11.647 10.884 11.288 10.778 11.003 10.854 11.145 10.877 10.573 10.937 11.16 11.02 11.109 10.968 10.988 11.172 11.2 10.952 11.39 11.234 10.785 10.866 10.867 10.762 11.032 10.89 10.715 11.017 10.836 10.957 11.005 11.104 11.162 11.04 11.125 11.038 11.006 11.226 10.793 10.77 10.971 11.175 10.811 10.933 11.026 11.097 10.758 10.948 11.021 11.199 11.083 10.908 10.749 10.85 11.142 10.969 10.781 11.179 11.029 11.014 10.735 11.154 10.728 11.184 11.044 11.006 10.807 11.227 11.278 11.023 10.851 10.758 11.257 10.822 10.99 10.774 10.929 10.932 10.965 10.908 11.231 10.88 11.281 10.808 11.325 11.035 10.864 10.761 11.278 10.889 10.691 10.846 10.919 10.769 11.147 11.045 10.881 10.681 10.956 10.726 10.941 10.848 10.904 11.059 11.071 10.968 10.933 10.922 11.145 11.024 10.944 10.663 10.872 10.991 10.735 11.1 10.762 10.824 11.033 11.583 10.767 10.866 10.927 11.051 10.831 10.975 10.62 10.733 11.301 10.765 11.284 10.938 10.96 10.854 11.303 11.114 11.109 11.112 11.435 11.246 10.833 10.647 10.666 10.858 10.598 10.944 10.89 11.082 11.181 11.231 11.104 10.818 10.679 10.908 10.802 10.701 10.88 10.838 10.741 10.992 10.752 10.934 10.736 10.987 10.846 10.828 11.059 10.924 10.39 10.974 10.728 11.202 11.638 11.085 10.862 11.137 10.84 11.067 11.129 10.976 11.202 11.134 11.056 10.928 11.2 11.029 11.26 11.139 11.133 11.014 10.993 11.242 10.953 11.057 10.959 11.095 11.15 11.116 10.984 11.056 10.926 11.07 11.017 10.985 10.899 11.064 10.911 11.182 10.969 10.907 11.078 11.033 11.113 10.986 11.391 11.079 11.3 11.005 11.164 10.927 11.161 10.81 11.041 10.984 11.079 11.194 10.973 10.783 11.06 11.178 10.852 11.177 10.918 11.022 11.253 10.881 11.238 11.293 10.95 11.051 10.98 10.961 10.901 11.254 10.696 10.969 10.83 11.0 10.653 11.799 11.071 10.761 11.022 10.923 11.046 11.373 10.711 10.78 10.865 10.774 10.92 11.003 11.13 11.124 11.187 10.984 10.539 10.999 11.023 11.058 11.257 10.755 10.998 11.046 11.276 10.905 11.158 10.732 10.701 391.2853342_MZ 3b,12a-Dihydroxy-5a-cholanoic acid Un 1.0 None None None None 3b,12a-Dihydroxy-5a-cholanoic acid is a bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. C24H40O4, 3b,7a-Dihydroxy-5b-cholanoic acid, 3a,7a-Dihydroxycholanoic acid, 3a,12b-Dihydroxy-5b-cholanoic acid, 3b,12a-Dihydroxy-5b-cholanoic acid, Allodeoxycholic acid, Allochenodeoxycholic acid, Chenodeoxycholic acid, Deoxycholic acid, Isohyodeoxycholic acid, Isoursodeoxycholic acid, Hyodeoxycholic acid, Murocholic acid, Ursodeoxycholic acid, 7b,12a-Dihydroxycholanoic acid, 7a,12b-dihydroxy-5b-Cholan-24-oic acid, Isodeoxycholic acid, 3b,12b-Dihydroxy-5b-cholanoic acid None None None 13.609 12.295 12.12 12.01 13.938 11.784 12.055 12.025 13.255 13.525 12.096 12.631 14.173 12.206 13.198 12.647 11.714 13.313 12.519 11.801 11.805 12.436 12.329 11.609 12.905 11.706 11.561 14.029 12.586 14.194 11.564 11.951 12.308 11.916 13.515 11.98 12.51 12.64 12.134 12.156 12.239 12.607 11.814 12.449 13.136 13.057 14.712 11.59 12.295 11.887 11.802 11.418 12.296 12.828 12.095 13.948 12.049 11.939 12.6 12.151 11.948 12.233 12.037 11.576 11.456 11.851 12.574 11.642 12.048 11.702 12.035 12.389 11.944 13.436 11.568 11.972 12.093 11.314 12.578 12.832 11.442 11.8 11.642 12.053 12.043 12.824 11.615 13.293 12.959 12.442 12.221 13.03 12.548 11.487 13.274 12.812 13.511 14.444 11.5 12.407 14.463 11.607 12.952 13.416 11.856 11.67 12.099 13.019 11.825 11.257 12.011 11.718 11.776 12.502 11.953 12.045 15.012 12.485 12.291 13.302 11.98 12.119 12.352 12.889 13.521 12.166 12.229 12.618 12.926 12.983 12.527 12.937 13.016 11.148 12.025 12.127 12.234 12.539 11.635 14.265 11.669 12.681 12.507 11.872 13.372 11.717 12.7 12.356 11.738 12.089 13.19 13.348 11.978 13.462 12.824 12.899 11.658 12.269 11.412 12.251 11.784 11.884 11.798 11.505 11.887 12.065 11.942 12.06 12.79 12.555 11.928 11.619 12.023 12.312 11.625 11.774 13.219 12.781 12.668 11.586 12.469 13.44 12.778 12.182 13.344 13.825 13.273 12.177 12.818 11.872 12.363 12.115 13.279 13.005 14.002 14.188 13.858 12.216 13.694 14.192 11.772 12.897 11.879 12.553 12.536 12.969 12.75 12.492 11.654 14.301 13.294 12.418 12.974 11.523 12.414 11.575 12.03 12.113 13.077 11.57 12.87 12.599 12.857 14.715 12.242 12.613 13.119 13.013 14.618 13.232 12.797 12.558 12.844 13.065 11.552 13.442 13.479 11.697 11.718 12.769 12.955 12.013 11.674 13.123 12.779 12.761 12.334 12.954 13.723 11.437 12.325 11.764 11.67 12.04 12.653 11.467 12.359 11.856 12.484 12.579 12.627 12.859 13.017 12.331 12.923 13.159 13.063 12.088 11.245 12.534 13.33 12.616 11.735 12.843 12.55 12.647 11.582 12.337 12.454 12.351 11.605 12.014 13.668 12.524 12.918 11.433 12.883 12.849 12.426 12.724 12.76 11.671 12.518 12.793 12.504 12.24 11.392 13.563 12.689 11.183 12.659 13.123 12.694 11.871 11.774 12.611 12.073 12.246 11.875 12.461 12.486 12.856 13.47 11.792 12.25 11.844 11.596 12.118 11.601 12.154 12.364 12.261 12.479 12.805 12.059 11.375 11.449 12.141 12.879 12.98 11.661 12.283 12.822 14.406 12.894 13.464 12.045 12.889 11.602 11.877 11.696 11.994 11.785 11.4 11.672 11.888 12.433 13.478 12.643 12.326 12.9 12.562 12.478 14.012 11.673 11.872 12.744 12.319 12.891 11.79 14.439 13.535 12.331 12.011 11.303 11.936 12.612 11.499 11.887 12.181 11.72 11.649 13.538 12.634 12.684 11.776 11.9 11.384 12.069 11.594 13.518 11.795 13.071 13.731 13.362 14.105 12.622 13.786 12.62 12.389 12.355 15.311 12.19 13.148 12.648 11.941 12.024 13.199 12.186 12.058 13.039 12.495 12.78 12.262 12.137 14.311 15.501 12.525 13.589 12.014 12.427 12.474 13.155 13.837 13.202 12.943 12.19 12.416 12.854 11.785 11.679 12.202 11.818 12.548 12.483 13.4 12.731 11.958 11.635 12.947 11.499 12.357 11.885 12.365 11.961 11.899 13.693 12.523 11.956 13.036 13.008 12.221 14.699 12.68 13.656 11.876 12.225 11.903 11.786 12.5 11.322 11.862 12.166 12.141 12.983 12.114 13.291 12.728 13.317 12.115 12.116 13.061 13.35 13.081 11.615 11.48 11.137 12.14 11.678 11.522 11.948 12.041 14.225 11.435 11.773 12.196 12.8 11.792 11.766 12.643 11.753 12.015 11.345 12.888 11.768 12.064 11.833 13.913 14.077 12.673 12.231 12.581 13.835 11.887 13.109 13.182 11.419 11.958 12.968 11.942 12.418 13.526 12.776 14.652 11.121 11.865 11.386 11.797 11.527 11.936 12.765 12.42 13.032 12.739 11.495 11.441 12.425 12.675 13.678 12.12 11.747 11.793 12.529 11.247 11.676 11.579 12.542 11.583 12.154 11.721 11.316 12.376 11.907 13.023 11.942 12.127 11.759 12.115 11.932 11.923 11.996 11.91 12.813 12.29 12.336 11.744 11.795 12.938 13.124 12.001 12.305 12.172 11.917 11.334 11.083 11.605 12.047 12.784 12.906 11.415 11.547 12.049 11.474 11.674 11.722 12.663 13.877 11.675 12.756 11.549 11.19 12.09 12.362 13.418 12.779 12.822 12.381 12.142 12.821 12.124 11.753 12.233 12.738 11.933 12.862 12.948 11.811 13.985 13.055 13.181 13.556 11.827 11.995 11.726 11.882 12.496 12.405 12.169 12.294 12.066 11.492 11.72 11.57 11.791 11.889 13.44 12.905 13.557 418.3330854_MZ L-Palmitoylcarnitine Un 1.0 None None None None L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms β and δ and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815). C23H45NO4 None None None 11.281 11.149 10.774 11.442 11.358 11.506 11.257 11.541 11.119 12.383 11.344 11.033 11.329 10.962 11.327 10.967 11.019 11.09 11.015 10.877 11.35 10.928 11.515 10.96 11.499 11.191 11.241 11.249 11.697 11.14 11.052 11.199 11.09 10.982 11.287 11.186 11.114 11.352 10.923 11.313 11.17 11.301 11.038 11.349 10.749 11.277 11.77 11.117 11.15 10.857 10.953 11.531 11.174 11.317 11.075 11.32 11.013 11.14 11.447 11.41 11.213 11.527 10.881 10.997 11.383 10.972 10.715 11.312 11.152 11.093 11.532 11.262 10.958 11.072 10.729 11.279 11.171 10.926 11.603 11.343 11.087 11.533 10.722 10.454 10.925 11.059 11.367 11.017 10.991 11.179 10.978 10.758 11.48 10.895 11.674 11.14 11.253 10.943 11.038 11.233 11.607 11.074 11.51 11.264 11.02 11.346 11.321 11.146 10.93 10.795 10.812 12.223 10.846 10.779 10.967 11.195 10.672 11.721 11.241 11.542 11.032 11.1 11.243 11.242 10.972 10.965 10.872 10.768 10.792 10.669 11.261 11.344 11.076 11.019 11.09 11.199 11.536 10.971 11.322 11.163 11.315 11.728 11.244 11.38 11.236 11.58 11.467 11.247 10.896 11.096 11.257 11.838 11.425 11.296 11.586 11.241 11.367 11.223 10.906 10.901 11.352 11.713 11.334 11.123 11.67 10.998 11.066 11.032 11.1 11.371 11.399 11.219 11.584 10.998 11.256 10.996 10.795 11.228 11.216 11.002 11.383 10.672 10.928 11.105 11.256 12.55 10.694 11.237 11.106 11.332 10.724 10.959 11.305 11.5 11.263 11.113 11.416 11.541 11.708 11.478 10.924 11.093 11.266 11.089 11.283 11.297 10.761 11.14 10.873 11.264 11.006 11.186 11.329 10.985 11.169 10.744 10.615 10.887 11.004 11.133 11.156 11.185 11.029 11.545 11.156 11.191 10.971 11.126 11.337 11.266 11.29 11.407 10.945 11.219 10.834 11.465 11.028 11.321 11.371 11.773 11.161 10.988 11.157 11.063 10.887 11.105 11.362 11.586 11.599 11.38 11.53 11.131 11.383 11.44 11.588 11.313 11.063 11.26 11.658 11.948 11.065 11.036 11.683 11.136 11.343 11.064 11.016 11.185 11.167 11.028 11.257 10.665 10.738 10.923 10.803 10.968 11.304 11.308 11.177 11.164 11.243 11.589 11.081 11.135 11.112 11.787 11.702 11.604 11.12 11.199 10.935 10.988 11.093 10.749 10.61 11.012 11.249 11.434 11.518 11.101 10.837 10.75 11.309 10.797 11.175 11.439 11.129 11.011 11.126 11.015 11.378 10.901 11.252 11.299 11.346 11.138 11.094 11.136 11.186 11.28 11.251 11.015 11.14 11.187 11.272 11.097 10.782 11.151 11.264 11.559 11.899 11.264 11.09 11.207 11.706 11.167 11.601 11.212 11.096 11.132 11.379 11.211 11.42 10.981 10.984 11.024 11.045 11.12 11.076 10.849 12.073 10.978 11.306 10.967 10.939 10.978 11.179 11.063 11.633 11.396 10.87 11.157 10.863 11.577 11.015 11.18 10.848 11.193 11.472 11.335 10.936 11.601 11.031 11.367 10.911 11.103 11.088 11.366 11.072 11.244 11.078 10.964 11.251 11.34 11.625 11.143 10.838 11.107 11.074 11.157 11.018 11.558 11.484 11.47 11.428 11.109 11.325 11.424 11.141 11.215 11.353 11.112 12.002 11.243 11.38 11.253 11.0 11.084 11.16 10.865 10.935 10.962 11.674 10.842 11.178 10.976 11.101 11.101 11.824 11.406 11.15 11.239 11.279 10.946 10.848 10.9 11.392 10.931 10.95 11.0 11.269 11.148 11.007 10.815 10.863 11.143 11.269 11.13 11.312 11.462 11.771 11.104 11.056 10.97 11.134 11.282 11.513 11.599 10.486 11.262 10.731 11.303 11.495 11.706 11.231 11.503 10.905 11.194 11.195 11.317 11.121 10.992 11.365 11.247 10.877 11.125 11.236 12.556 10.714 11.481 11.428 11.49 11.099 11.214 11.154 11.258 10.777 10.926 11.009 10.899 11.153 11.131 11.343 11.417 11.333 11.194 10.868 11.472 11.319 11.539 11.235 11.324 11.165 10.876 11.162 11.408 11.298 11.762 11.558 11.171 11.044 11.156 11.187 11.219 11.26 10.983 11.127 10.702 10.924 10.76 10.993 11.295 10.86 11.053 10.629 11.163 10.857 11.007 10.969 11.471 10.988 10.97 11.042 11.075 11.291 11.004 11.046 11.051 10.99 11.167 11.186 10.903 10.974 11.303 11.353 11.101 11.344 11.339 11.352 10.907 11.502 11.206 11.23 10.901 10.535 11.135 10.788 11.179 10.916 11.001 11.063 10.936 11.436 11.051 11.196 11.292 11.861 11.157 11.193 11.319 10.983 11.003 11.173 11.213 11.186 11.083 11.127 11.08 11.146 11.343 11.692 10.972 10.919 11.546 11.831 11.498 11.348 11.576 11.23 10.963 12.049 11.217 11.221 11.482 11.232 11.19 10.988 10.907 11.489 11.241 11.036 11.441 11.665 10.922 11.061 11.803 11.324 11.199 11.28 11.35 11.322 10.946 10.824 10.726 10.767 11.125 11.351 11.161 399.3281603_MZ 7a-Hydroxy-cholestene-3-one Un 1.0 None None None None C27H44O2 None None None 11.682 11.789 12.059 11.798 11.26 11.758 11.494 11.404 11.59 12.093 11.928 11.892 11.7 11.551 11.791 11.259 11.741 11.817 12.129 11.963 11.987 11.529 11.592 12.575 12.671 12.403 12.214 11.222 12.59 12.019 12.147 12.296 11.751 12.274 12.077 11.658 11.648 11.795 11.726 11.659 11.797 11.447 11.569 11.581 12.066 12.327 11.946 12.418 12.135 11.533 11.798 12.51 12.084 12.457 11.598 11.628 11.501 11.176 11.867 11.757 11.482 12.01 11.481 11.822 11.783 11.669 11.451 12.028 12.149 11.675 11.712 11.848 12.193 11.832 11.633 11.761 12.559 12.216 11.848 12.493 11.193 12.06 12.339 11.726 11.862 11.744 12.043 11.74 11.593 11.754 12.314 12.069 11.822 11.604 12.134 12.182 11.646 11.925 11.915 11.631 12.594 11.959 11.918 11.564 11.693 11.806 11.859 11.561 11.64 11.562 11.589 12.303 11.536 11.877 11.174 11.458 11.998 11.248 11.929 12.015 11.903 11.586 11.691 11.929 11.5 11.305 10.967 11.996 12.099 12.429 12.173 12.356 12.665 11.508 11.552 12.164 11.884 11.176 11.475 11.783 12.316 11.854 11.715 11.538 12.086 12.228 11.811 12.09 11.726 11.777 11.955 12.775 11.643 11.608 12.631 12.055 12.229 11.812 11.57 11.88 11.705 12.329 11.948 11.57 12.039 12.031 12.068 11.999 11.859 11.914 12.245 11.481 12.115 11.126 11.99 11.387 11.816 11.924 11.809 11.479 12.187 11.441 11.673 12.339 11.919 12.093 11.681 11.631 11.624 11.674 11.778 11.446 11.907 11.945 11.806 11.626 12.209 12.325 12.003 12.242 11.569 11.254 11.251 11.864 11.846 11.675 11.727 11.652 11.633 12.006 11.66 11.668 11.404 11.916 11.783 11.583 12.274 11.639 11.357 11.488 11.163 11.147 12.004 12.187 11.25 11.828 10.875 11.089 12.4 12.4 11.401 12.192 11.654 12.27 11.947 11.826 11.595 11.859 11.692 12.027 11.893 11.739 11.806 11.756 11.65 11.522 11.705 11.95 11.887 11.832 11.873 11.797 11.709 11.923 11.833 12.439 12.37 12.0 12.073 12.709 11.897 12.005 11.707 11.833 11.591 11.222 11.887 12.087 11.369 12.044 12.011 11.531 11.0 11.556 11.753 11.664 11.455 11.546 11.998 11.669 11.78 12.131 11.745 11.964 11.778 12.091 11.98 12.132 12.112 11.919 11.818 11.685 11.727 11.239 11.528 11.451 11.926 11.85 12.038 11.703 12.109 11.738 11.831 11.321 11.473 11.922 11.632 12.064 12.393 12.016 11.954 11.491 11.832 11.757 11.668 11.39 11.585 11.651 11.608 11.732 11.659 11.323 11.566 11.663 12.066 11.875 11.708 11.592 11.527 12.212 12.037 11.687 11.903 12.301 11.859 12.164 11.809 11.921 11.805 11.694 11.76 11.586 11.681 11.455 11.833 11.752 11.409 12.033 11.512 11.139 11.667 11.64 11.831 11.452 11.853 12.401 11.644 11.512 12.069 11.745 12.046 11.621 12.156 12.343 12.295 11.548 12.205 11.627 11.764 11.788 12.391 11.999 11.695 11.736 11.553 11.996 11.608 12.371 12.182 12.251 11.796 11.669 11.551 12.366 11.836 11.982 11.79 11.724 11.499 12.433 11.857 12.245 12.115 11.613 11.622 11.982 11.873 11.551 11.506 11.472 11.68 11.31 13.023 11.37 11.931 11.458 11.979 11.837 11.448 12.306 11.767 12.116 12.869 11.886 11.785 11.293 11.914 11.604 12.206 11.44 11.388 11.713 11.755 11.371 11.547 11.4 11.519 11.31 12.085 11.817 11.602 11.853 11.416 11.373 11.194 11.47 11.877 11.599 11.681 11.904 12.29 12.161 11.708 11.647 11.874 11.885 11.884 12.181 12.442 12.056 11.586 11.886 11.957 11.998 12.237 12.583 11.267 12.349 11.801 11.463 11.553 11.906 12.518 12.713 11.874 12.148 11.749 11.637 11.312 12.176 12.223 12.011 11.58 11.599 11.792 11.709 11.254 11.615 12.263 11.763 11.849 11.131 12.125 11.579 11.615 11.322 11.482 12.428 11.665 11.868 12.077 13.234 12.107 12.168 12.538 11.894 12.428 11.807 11.768 11.394 11.588 11.619 12.222 11.484 11.77 11.656 12.062 11.849 11.826 11.565 12.002 12.129 11.351 11.399 11.413 11.651 11.926 11.821 11.662 12.067 11.855 12.07 12.049 11.158 12.095 11.93 11.937 11.331 12.361 11.627 12.101 12.024 12.133 11.809 11.942 12.043 12.014 11.666 11.567 11.597 11.734 11.592 11.727 11.82 11.903 12.45 12.42 12.006 11.58 11.705 11.87 11.707 11.835 12.258 12.611 11.708 12.725 12.516 12.015 12.374 12.116 11.764 11.919 11.992 11.924 11.965 11.641 11.752 12.003 11.704 11.962 12.125 11.812 11.689 11.677 11.999 11.848 12.151 12.59 12.294 11.804 11.515 11.313 12.396 12.284 11.658 11.39 11.348 11.854 12.424 11.968 12.377 11.89 11.905 12.221 12.458 11.67 12.118 11.56 11.913 11.851 11.667 11.536 11.838 11.398 12.422 11.471 11.514 401.3414379_MZ (24R)-Cholest-5-ene-3-beta_24-diol Un 1.0 None None None None (24R)-Cholest-5-ene-3-beta,24-diol or 24(R)-Hydroxycholesterol is a hydroxysterol. It is a substrate for Cytochrome P450 39A1 (EC 1.14.13.99), which is primarily a liver-specific enzyme. It is involved in the following reaction: (24R)-cholest-5-ene-3-beta,24-diol + NADPH + O(2) = (24R)-cholest-5-ene-3-beta,7-alpha,24-triol + NADP(+) + H(2)O. 24(R)-Hydroxycholesterol is an intermediate in bile acid metabolism. The majority of circulating 24-hydroxycholesterol in humans is made in the brain and is increased in serum of Alzheimer patients. 24(S)-Hydroxycholesterol is generally more abundant in human tissues than 24(R)-Hydroxycholesterol. It has also been shown that 24(R) and 24(S)-Hydroxycholesterols are substrates for hepatic cholesterol 7-a hydroxylase (CYP7A), leading to the production of 7-alpha hydroxylated bile acids. C27H46O2, 20alpha-Hydroxycholesterol, 22b-Hydroxycholesterol, 4b-Hydroxycholesterol, 7a-Hydroxycholesterol, Delta-Tocopherol None None None 11.009 11.301 11.181 11.191 11.058 11.764 11.425 11.075 11.059 11.118 11.124 11.148 11.29 10.826 10.978 10.527 10.675 11.162 11.156 10.743 11.079 10.457 11.026 11.115 11.447 11.08 11.017 10.902 11.26 11.242 10.993 11.137 11.32 11.212 11.135 11.668 11.427 11.012 10.992 10.967 11.45 10.892 11.129 11.05 10.745 11.227 11.474 11.132 10.927 10.696 10.911 11.526 11.126 10.928 11.138 11.068 10.842 11.051 11.367 11.34 10.708 11.065 11.056 11.128 10.992 11.108 10.755 11.186 11.043 11.303 11.302 11.083 11.325 11.535 10.619 11.338 11.097 11.309 11.365 11.38 10.623 11.064 11.271 10.912 11.26 11.129 11.069 11.137 11.535 11.17 11.148 11.172 11.413 11.223 11.216 11.423 11.551 11.178 11.106 10.986 11.271 11.207 11.26 11.145 11.423 11.67 11.276 10.983 11.194 11.114 10.796 11.159 11.174 10.868 10.711 10.855 11.087 10.62 11.473 10.822 10.962 10.883 11.298 11.118 11.039 10.47 10.525 11.721 11.404 11.423 11.358 11.483 11.821 10.902 10.865 11.231 11.171 10.82 10.994 11.866 11.233 11.415 11.278 10.888 11.469 11.489 11.048 10.91 11.326 11.366 11.308 11.603 10.991 10.888 11.578 11.171 10.916 10.984 11.173 10.895 11.125 11.154 11.188 11.041 11.08 11.121 11.069 11.463 11.718 11.09 11.13 10.965 11.132 11.313 11.062 10.855 10.826 11.153 10.937 11.226 11.073 10.903 10.891 11.037 11.24 11.102 11.079 10.792 11.044 11.027 10.786 11.015 11.042 11.011 11.268 10.981 11.319 11.565 10.97 11.507 10.877 11.168 11.096 11.0 11.336 11.274 10.943 11.075 10.954 11.389 10.821 10.858 10.942 10.908 11.039 11.106 11.132 10.648 11.001 10.976 10.431 10.398 11.646 11.848 11.239 11.003 10.349 10.321 11.219 11.382 10.826 11.162 10.924 12.009 11.202 11.762 11.162 11.308 11.061 11.415 11.055 10.736 11.072 10.94 11.119 10.988 11.406 11.109 11.393 11.44 11.162 10.998 11.038 11.033 10.985 11.694 11.413 11.42 11.571 12.099 11.129 11.447 11.253 11.908 11.812 11.084 11.39 11.21 10.718 11.154 11.148 10.527 11.183 11.038 10.865 11.293 11.26 11.115 11.165 10.983 10.987 11.102 10.838 11.094 10.986 11.235 11.538 11.179 11.248 11.311 11.006 10.579 11.256 10.823 10.935 10.953 11.144 10.822 11.181 10.788 10.955 11.238 11.143 10.694 10.746 11.192 10.965 11.1 11.361 11.357 11.188 10.772 11.24 11.151 11.212 10.926 10.8 11.01 10.879 11.055 10.934 10.735 10.992 11.007 11.156 11.257 11.015 10.924 11.427 10.793 11.279 10.917 11.392 11.182 11.16 10.928 10.902 11.199 11.265 11.171 11.346 11.071 11.135 10.779 10.93 11.213 10.691 11.073 10.829 10.556 10.865 11.102 11.092 11.046 11.11 10.854 10.857 11.281 11.684 11.135 11.171 11.247 11.674 11.264 11.022 11.166 11.302 11.867 11.911 11.278 10.958 11.717 11.033 10.95 11.071 11.821 11.436 11.228 11.043 11.073 11.505 11.173 11.159 11.293 11.101 11.545 11.163 11.22 10.995 11.317 11.394 11.916 10.912 10.948 11.177 11.64 10.742 10.827 10.988 11.077 11.466 10.781 11.955 10.981 11.766 11.119 10.858 10.952 11.128 10.895 11.136 11.11 11.829 10.82 10.902 10.903 11.379 10.806 11.374 11.199 10.86 11.534 11.037 11.101 11.151 10.767 11.347 11.448 11.258 11.503 11.018 11.279 10.698 10.592 10.762 10.887 11.551 11.05 11.121 11.064 11.433 11.055 11.242 11.215 11.187 11.316 10.95 11.398 11.214 11.518 11.226 11.255 11.2 11.204 11.054 11.23 10.91 11.142 11.19 10.796 10.844 11.15 11.325 11.398 10.878 11.027 10.887 10.147 10.769 11.06 11.116 11.068 11.01 11.1 11.052 10.89 10.924 10.868 11.1 11.015 11.054 11.117 11.092 10.849 10.939 11.041 10.891 11.85 11.015 11.221 11.53 11.301 11.597 11.517 12.002 11.456 11.459 11.512 11.276 10.982 11.328 11.104 11.227 11.537 11.029 11.152 11.169 10.633 11.092 10.698 10.894 10.777 10.715 11.045 10.75 10.886 11.359 11.353 10.933 11.107 10.817 11.175 11.189 10.906 11.02 10.956 11.207 10.894 11.197 11.347 11.006 12.23 11.451 11.026 11.11 11.36 10.943 11.327 11.078 11.249 10.892 10.917 11.179 10.855 10.94 11.147 11.727 11.165 10.861 11.116 11.095 11.239 11.083 11.041 11.193 10.881 11.67 10.949 11.1 11.307 11.184 10.878 10.82 10.963 11.158 10.92 10.888 10.837 11.187 10.984 11.197 11.33 11.081 11.65 11.284 11.088 11.068 11.049 11.201 11.612 11.488 10.864 11.044 11.228 11.264 10.865 10.764 11.132 10.971 11.224 11.025 11.332 10.916 10.671 10.821 11.646 11.059 11.107 10.901 10.934 10.83 10.958 10.773 10.783 10.653 11.675 11.198 10.827 402.0100000_MZ CDP Un 1.0 None None None None Cytidine 5'-(trihydrogen diphosphate). A cytosine nucleotide containing two phosphate groups esterified to the sugar moiety. Synonyms: CRPP; cytidine pyrophosphate. C9H15N3O11P2 None None None 11.455 11.413 11.083 11.779 11.487 11.156 11.479 11.4 11.65 10.988 11.491 11.397 11.66 11.526 11.515 11.402 11.571 11.19 11.008 11.536 11.377 11.68 11.522 11.49 11.549 11.623 11.084 12.185 11.15 10.897 11.835 11.325 11.603 11.941 11.131 11.276 11.587 11.991 11.527 11.622 11.907 11.732 12.313 12.027 11.494 11.731 10.446 11.667 11.3 11.377 11.323 10.878 10.936 11.314 11.637 11.074 12.198 11.741 11.866 12.209 11.719 11.538 11.769 11.471 11.573 11.73 11.407 11.618 11.778 11.76 11.337 11.04 12.065 11.212 11.567 11.337 11.342 11.41 11.727 11.035 11.717 11.136 11.309 11.486 11.394 11.393 11.137 11.215 11.565 11.391 11.331 11.694 11.509 11.588 11.88 11.278 11.34 11.684 11.461 11.55 11.572 11.902 11.615 11.312 11.653 11.466 11.547 11.486 11.421 11.326 11.735 11.931 11.412 11.453 11.788 11.334 11.397 11.33 11.404 11.56 11.438 11.588 11.602 11.382 11.504 11.153 11.154 11.578 11.177 11.261 11.261 11.238 11.274 11.609 11.541 11.08 11.804 10.905 11.004 11.556 11.06 11.737 10.848 11.709 11.094 11.108 11.221 11.502 11.604 11.385 11.442 11.02 11.704 12.115 11.391 11.07 11.799 11.527 11.857 11.863 11.548 11.366 11.635 11.715 11.32 11.697 10.83 11.329 11.179 11.184 11.328 11.549 11.495 11.39 11.584 11.278 10.99 11.347 11.248 11.529 11.104 11.551 11.563 11.817 11.686 11.207 11.455 11.505 11.433 11.548 11.674 11.642 11.443 11.566 11.36 11.312 11.032 11.437 11.484 11.408 11.704 11.752 11.416 11.432 11.643 11.466 12.115 11.626 11.552 11.158 11.8 11.588 11.144 11.522 11.382 11.205 11.662 11.491 12.095 11.835 11.179 11.468 11.474 11.538 11.548 11.429 11.183 11.205 11.036 11.35 10.917 10.958 11.487 11.506 11.227 11.25 11.409 11.343 11.385 11.608 11.893 11.478 11.431 11.383 11.353 11.821 11.507 11.478 11.338 11.61 11.364 11.462 11.393 11.84 11.805 11.37 11.341 11.36 11.134 11.339 11.196 11.428 11.715 11.287 11.332 11.817 12.361 11.297 11.905 11.685 11.131 11.619 11.668 11.297 11.326 11.158 12.051 11.797 11.868 11.402 11.56 11.669 10.873 11.295 11.485 11.656 11.739 11.644 11.43 11.52 11.414 11.571 11.414 11.666 11.654 11.71 11.691 11.913 11.678 11.539 11.119 11.319 10.985 11.417 11.718 11.332 11.483 11.43 11.475 11.332 11.558 11.296 11.269 11.509 11.571 11.623 11.617 11.57 11.665 11.369 11.319 11.402 11.686 11.316 11.138 11.167 11.238 11.92 11.761 10.464 11.521 11.595 11.7 11.747 11.307 11.315 11.539 12.117 11.434 11.579 11.303 11.172 11.207 11.594 11.492 11.757 11.547 11.614 11.761 11.253 11.192 11.179 11.059 11.72 10.926 11.419 11.485 11.373 11.341 11.257 11.331 11.373 11.414 11.301 11.684 11.612 11.501 12.02 11.418 11.605 11.631 11.647 11.399 11.7 11.739 11.744 11.943 11.291 11.29 11.303 11.318 11.98 11.668 11.505 11.158 11.915 11.52 11.623 11.466 11.134 11.409 11.42 11.611 11.392 11.368 11.478 11.932 11.772 11.608 11.697 11.558 12.032 11.358 11.509 11.346 11.257 11.405 11.392 11.632 11.838 11.508 11.421 11.082 11.634 11.324 12.0 11.583 11.534 11.251 12.165 12.321 11.641 11.189 11.497 11.32 11.634 11.164 11.2 11.622 11.425 11.63 11.318 11.846 11.565 11.516 11.906 11.526 11.184 11.651 11.645 11.153 10.937 11.459 11.258 11.106 11.438 11.335 10.935 11.288 11.075 11.663 11.407 11.184 11.204 10.943 11.47 11.747 11.389 11.407 11.44 11.341 11.602 10.926 11.261 11.685 11.77 11.558 11.299 11.841 11.312 11.43 11.549 11.289 11.529 11.696 11.584 11.226 11.328 11.057 11.66 11.758 12.047 11.466 11.702 11.658 11.649 11.203 11.017 11.656 11.768 11.567 11.731 11.499 11.411 10.818 11.666 12.265 11.247 11.368 11.597 11.55 11.534 11.236 10.921 11.792 11.725 11.769 11.383 11.798 12.087 11.421 11.56 11.935 11.461 11.977 11.674 11.384 11.258 11.321 11.375 11.624 11.608 11.233 11.963 11.547 11.483 11.47 12.18 11.73 11.56 11.669 10.895 11.376 11.588 11.365 11.309 11.45 11.557 11.635 11.62 11.568 12.29 11.522 11.649 11.316 11.452 11.36 11.271 11.308 11.507 11.4 11.19 11.57 11.589 11.775 11.598 11.34 11.608 11.226 11.06 11.546 12.17 11.386 11.711 11.748 11.564 12.327 11.261 11.263 11.992 11.287 11.527 11.652 11.958 11.709 11.212 11.544 11.572 12.168 11.473 11.423 11.913 11.712 11.346 11.028 11.631 12.044 11.263 11.266 11.119 11.244 11.558 11.733 11.392 11.386 11.439 11.697 11.365 11.663 11.986 11.656 11.456 11.523 11.626 11.463 11.159 11.736 11.802 402.9941000_MZ Uridine 5'-diphosphate Un 1.0 None None None None Uridine 5'-diphosphate is a uracil nucleotide containing a pyrophosphate group esterified to C5 of the sugar moiety. UDP is an important extracellular pyrimidine signaling molecule that mediates diverse biological effects via P1 and P2 purinergic receptors, such as the uptake of thymidine and proliferation of gliomas. (PMID: 14558596). UDP induces intracellular Ca(2+) responses and oscillations in HeLa cells, due to the activation of P2Ys (G-protein coupled ATP receptors). (PMID: 1257952). C9H14N2O12P2 None None None 12.127 13.04 12.861 12.303 12.147 11.85 13.124 12.337 13.199 13.171 11.93 12.34 12.222 12.4 12.372 12.318 12.588 12.531 12.508 12.147 12.789 13.908 12.971 13.397 12.297 12.588 12.849 12.966 12.894 12.657 13.595 13.197 14.093 14.003 12.742 12.961 13.198 13.181 12.761 12.447 13.635 13.37 14.178 13.46 13.674 13.889 11.686 13.948 12.447 12.371 12.961 12.001 11.888 13.291 13.253 11.905 13.807 13.534 13.484 13.919 12.467 13.193 13.442 12.343 12.584 14.109 12.451 12.805 13.617 13.604 12.5 12.464 13.965 12.991 12.998 12.319 13.051 13.642 13.444 12.618 12.678 12.619 13.448 13.714 13.233 12.967 12.281 12.499 12.41 12.226 13.196 13.855 13.28 13.58 13.164 13.441 12.675 13.549 12.741 13.073 12.444 13.759 13.21 12.155 13.32 12.928 13.257 12.324 12.375 12.323 13.508 13.719 12.772 13.026 12.474 12.003 13.174 12.51 13.134 12.397 13.215 13.185 12.956 12.477 12.623 12.04 11.869 12.86 12.509 13.529 12.395 12.805 13.429 12.486 12.37 12.578 13.588 11.641 11.878 12.869 12.637 12.785 12.122 12.934 12.432 12.718 13.067 13.693 13.47 13.22 12.299 12.291 12.874 13.392 13.654 13.382 13.08 12.317 13.468 13.232 13.345 12.551 13.088 13.489 12.721 12.959 12.635 13.026 12.873 12.534 12.482 12.721 12.716 12.828 12.881 12.187 13.051 12.739 12.258 12.396 13.41 13.624 12.857 13.206 12.808 12.101 13.249 12.839 13.258 12.865 13.441 13.46 12.676 12.505 13.187 13.127 12.473 13.18 11.903 11.782 13.372 13.165 13.1 13.069 13.362 12.955 13.911 13.569 13.293 12.887 13.5 12.89 12.546 13.121 12.538 13.06 13.617 12.803 13.733 13.116 11.92 12.142 12.77 12.81 12.083 12.424 11.906 11.864 12.439 13.21 12.483 12.581 13.018 12.998 12.925 12.141 12.993 13.129 12.662 12.618 14.376 12.286 12.595 13.232 12.779 12.813 12.607 12.323 12.473 12.56 13.068 12.762 12.766 13.038 12.639 13.058 12.965 12.804 12.888 12.541 12.502 13.197 12.893 12.985 12.78 13.309 13.782 12.956 12.846 13.034 12.394 13.248 13.084 13.122 12.534 12.652 13.037 12.598 13.898 13.367 12.976 13.651 12.487 12.377 12.183 12.429 12.936 13.099 13.286 12.793 12.514 13.398 13.243 13.693 13.544 13.032 13.35 13.588 13.597 13.095 12.651 12.721 12.434 12.395 13.218 12.8 13.028 12.624 13.431 13.391 12.605 12.303 12.61 12.31 12.393 12.656 12.884 13.305 12.685 12.112 12.189 12.416 13.898 13.137 13.024 12.438 12.487 13.244 13.428 11.61 12.666 13.135 13.739 13.662 13.182 13.433 12.398 14.062 12.295 12.941 12.303 12.916 12.744 13.061 13.171 13.801 12.945 12.592 13.115 12.225 12.933 13.04 12.695 12.994 12.5 13.058 13.113 12.904 12.102 12.264 12.561 13.106 12.828 12.444 13.52 12.389 12.955 13.57 13.515 13.131 13.705 13.222 13.223 13.309 12.78 13.928 14.147 12.963 12.906 12.851 12.642 14.28 13.132 12.635 12.433 13.354 13.065 13.128 13.202 12.889 11.973 11.572 12.588 12.845 12.78 13.46 13.505 13.741 12.769 13.24 12.685 13.889 12.974 11.96 12.32 12.304 13.166 12.824 13.542 13.421 13.955 11.816 12.522 12.762 12.438 14.015 13.139 12.421 12.645 13.795 14.151 12.615 12.909 12.562 12.535 13.4 12.92 12.817 13.596 12.132 13.461 12.406 14.157 13.473 13.339 13.349 12.723 13.003 12.85 12.867 11.968 12.136 12.932 12.797 12.526 13.067 12.753 11.94 13.662 12.918 14.024 12.839 12.874 12.759 12.369 13.474 12.647 12.317 12.266 12.414 12.364 13.806 12.165 12.091 12.746 13.175 13.02 13.559 13.428 12.778 12.797 13.039 12.989 13.299 13.535 13.242 12.921 12.515 12.661 13.036 13.559 13.845 13.347 12.994 12.822 13.201 12.92 12.183 13.386 13.322 12.899 13.786 12.68 13.231 12.024 12.694 14.275 12.664 12.554 13.421 13.414 12.465 13.338 12.353 13.123 12.851 13.527 12.714 13.58 13.569 12.908 13.376 13.2 13.354 14.238 13.665 13.08 12.561 12.813 12.855 13.162 13.337 12.45 13.622 13.032 13.073 12.946 14.143 13.39 13.088 13.162 12.314 12.931 12.245 12.336 12.804 12.586 12.77 13.111 13.197 12.639 13.963 12.56 13.298 12.919 12.797 12.928 12.626 12.96 12.693 13.111 12.992 13.173 13.157 13.632 12.919 12.864 13.658 12.712 11.937 12.808 14.301 13.888 13.458 13.354 13.477 13.285 13.234 13.489 13.843 12.999 13.368 13.542 13.89 13.457 12.3 12.414 13.003 13.826 13.202 13.448 13.443 12.952 12.892 13.179 12.619 13.274 12.887 12.558 12.309 12.714 12.665 13.016 13.106 12.875 13.204 12.775 12.946 12.969 13.03 12.909 13.348 13.299 13.796 13.032 12.279 12.397 13.771 407.2792793_MZ Cholic acid Un 1.0 None None None None Cholic acid is a major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). C24H40O5, Muricholic acid, Allocholic acid, Ursocholic acid, 1b_3a_12a-Trihydroxy-5b-cholanoic acid, 3a_6b_7b-Trihydroxy-5b-cholanoic acid, 6a_12a-Dihydroxylithocholic acid None None None 16.388 16.623 16.099 15.713 18.784 16.718 14.242 14.265 16.357 14.981 15.409 15.562 16.905 14.156 13.251 14.883 13.565 17.007 14.999 13.962 14.566 15.646 14.933 14.161 15.091 14.371 14.56 15.69 16.213 20.133 13.883 14.05 14.471 13.996 15.304 13.952 14.746 14.336 15.403 14.906 13.916 15.056 13.371 14.181 15.322 14.749 16.435 14.483 15.509 14.825 14.87 14.445 14.314 15.367 16.289 13.858 13.744 14.254 13.887 14.325 14.457 14.496 14.309 14.404 13.958 15.467 16.868 14.537 15.784 14.376 15.133 16.341 14.438 16.534 13.81 15.493 15.284 14.712 14.679 16.427 13.964 14.749 14.432 15.141 15.39 16.326 14.571 16.715 17.676 16.696 17.481 17.927 17.934 13.727 16.965 17.449 17.937 18.739 14.205 15.372 15.164 13.917 14.653 16.695 15.342 13.815 14.981 15.982 13.537 13.979 15.062 15.001 14.241 15.098 14.455 16.14 18.428 15.833 14.501 16.097 14.181 14.526 14.699 16.124 16.524 14.83 15.727 16.673 17.58 16.218 15.574 16.673 16.704 13.136 14.733 15.354 14.704 14.295 13.849 15.613 13.371 14.338 17.192 14.509 17.43 15.606 16.414 16.093 14.977 16.242 17.744 16.529 14.339 15.131 16.019 16.55 13.836 15.446 13.11 14.13 14.72 15.321 12.969 14.304 14.869 15.749 14.417 15.346 16.443 15.011 15.402 13.419 14.036 14.272 14.738 15.185 16.248 17.404 17.514 15.763 17.183 17.879 17.007 14.693 19.661 16.816 15.937 15.86 17.277 15.316 15.226 14.576 18.003 14.716 19.718 18.225 18.062 15.492 17.417 18.915 15.05 17.366 14.835 16.442 15.563 16.884 16.688 15.831 14.574 18.537 16.594 16.084 16.43 14.464 15.511 14.601 15.67 15.728 15.401 13.147 15.429 15.566 16.617 17.946 15.856 16.046 16.036 15.863 18.289 16.277 15.845 16.392 15.925 15.286 13.877 15.809 16.705 14.942 13.683 15.084 15.919 13.3 15.378 17.6 15.267 14.393 14.697 15.341 17.339 13.294 16.277 14.263 14.476 13.869 13.64 14.715 15.917 14.724 16.801 15.255 15.969 16.078 13.366 15.137 14.907 14.698 15.4 13.119 13.399 15.731 17.435 15.449 14.007 15.066 14.695 16.547 14.643 13.886 14.555 15.393 14.149 15.383 17.937 16.077 16.115 13.92 15.724 16.285 16.781 14.849 14.37 14.325 16.13 14.029 13.932 14.427 13.153 13.605 14.242 13.417 15.774 16.538 17.406 15.128 14.257 16.38 14.404 14.637 14.971 13.888 14.226 15.191 17.758 15.193 15.583 14.975 14.723 14.334 13.667 15.026 14.173 14.069 14.174 16.375 15.594 14.011 13.981 14.305 16.349 14.089 13.84 15.123 16.847 18.101 18.344 18.883 14.798 14.869 13.567 14.162 13.585 14.257 15.613 14.391 14.677 14.178 15.413 17.568 16.225 13.112 15.994 17.441 15.554 17.121 13.72 14.071 16.336 15.796 18.441 15.318 16.774 16.994 14.75 14.193 13.719 14.059 15.698 15.51 15.453 13.979 15.116 14.038 16.394 15.026 14.829 13.782 15.479 13.895 15.065 14.914 15.955 15.348 15.9 18.971 19.194 16.851 15.314 17.604 15.699 15.376 14.702 18.689 15.508 18.05 14.976 14.685 14.057 17.039 14.584 15.331 16.964 14.064 15.408 15.625 14.367 17.659 18.457 16.817 18.416 14.214 16.621 15.297 15.954 18.795 17.001 16.133 14.711 15.657 16.818 15.386 16.329 15.143 14.446 15.55 17.144 17.848 16.225 15.641 14.817 16.075 13.732 14.677 13.502 14.955 14.864 13.175 17.308 14.807 14.496 16.234 16.154 16.025 18.787 16.349 17.896 14.894 15.464 15.07 14.584 14.784 13.937 13.983 14.446 13.767 16.995 15.68 17.412 17.192 18.222 15.088 14.764 14.895 16.601 17.074 14.675 14.489 12.893 15.291 14.258 14.65 16.552 16.391 14.403 14.557 15.345 15.686 15.611 13.807 15.004 15.761 14.903 14.839 14.102 14.649 13.989 15.823 15.069 16.974 18.605 14.511 16.238 16.68 18.655 15.532 15.4 17.461 13.21 14.614 15.936 15.259 15.263 16.028 14.817 19.564 15.542 13.785 13.842 14.233 13.418 13.735 15.331 14.372 15.294 15.81 13.188 12.932 15.98 16.647 16.404 16.219 14.94 14.968 14.651 14.693 13.702 13.824 13.935 13.054 13.448 14.223 13.166 14.368 13.679 15.091 14.032 14.979 14.508 14.636 14.177 14.648 13.711 13.247 16.369 14.616 14.749 14.68 14.419 14.921 16.148 14.255 14.126 14.864 14.698 14.027 14.528 14.179 15.831 17.119 14.561 14.417 15.497 14.234 13.369 15.151 14.885 16.456 15.335 14.881 17.651 14.202 14.054 14.981 15.232 14.832 14.71 17.771 16.085 15.409 14.999 15.565 14.557 15.117 15.141 15.424 18.361 15.803 14.899 19.626 19.025 18.524 16.109 14.37 14.546 15.128 15.283 16.079 15.879 16.006 14.955 15.307 14.199 14.845 15.339 15.403 15.15 16.989 15.44 15.313 409.2350740_MZ LPA with formula C19H39O7P Un 1.0 None None None None LPA(0:0/16:0) is a lysophosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. Lysophosphatidic acids can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. Fatty acids containing 16 and 18 carbons are the most common. Lysophosphatidic acid is the simplest possible glycerophospholipid. It is the biosynthetic precursor of phosphatidic acid. Although it is present at very low levels only in animal tissues, it is extremely important biologically, influencing many biochemical processes. In particular, lysophosphatidic acid is an intercellular lipid mediator with growth factor-like activities, and is rapidly produced and released from activated platelets to influence target cells. 1-Palmitoyl lysophosphatidic acid is the major component of lysophosphatidic acid (LPA) in plasma, and is in a reduced ratio in individuals with gynecological cancers (PMID 11585410). LPA is a pluripotent lipid mediator controlling growth, motility, and differentiation, that has a strong influence on the chemotaxis and ultrastructure of human neutrophils (PMID 7416233). In serum and plasma, LPA is mainly converted from lysophospholipids, whereas in platelets and some cancer cells it is converted from phosphatidic acid. In each pathway, at least two phospholipase activities are required: phospholipase A1 (PLA1)/PLA2 plus lysophospholipase D (lysoPLD) activities are involved in the first pathway and phospholipase D (PLD) plus PLA1/PLA2 activities are involved in the second pathway. (PMID 15271293). C19H39O7P None None None 14.107 13.893 14.099 13.157 13.307 14.117 13.865 14.592 13.806 13.368 13.494 13.76 13.148 13.407 12.947 13.478 13.726 14.015 14.317 13.594 13.466 13.799 13.877 14.102 13.996 13.72 13.971 12.759 13.787 13.919 13.61 14.014 13.659 13.996 13.983 14.347 13.898 13.02 13.436 13.509 14.108 14.551 13.5 13.272 13.309 13.867 14.094 13.925 13.663 13.609 13.765 13.641 13.537 13.858 13.987 14.018 13.872 13.561 13.29 13.576 13.449 13.603 13.191 13.899 13.093 14.012 13.64 13.274 13.942 13.73 13.832 13.844 13.797 14.226 12.967 13.812 14.002 14.695 14.322 14.19 12.98 13.163 14.208 13.897 14.437 13.7 13.695 14.095 14.0 13.884 13.883 14.103 13.612 13.579 13.573 14.087 13.838 14.243 13.769 13.631 12.776 13.665 13.407 14.171 14.11 13.711 13.334 14.216 13.976 13.94 13.699 13.309 13.941 13.866 13.098 13.699 14.183 13.678 14.25 13.252 14.342 14.056 13.75 13.658 13.606 12.951 13.138 13.531 13.735 14.678 14.02 13.613 14.361 13.244 13.727 13.881 13.548 13.814 13.078 14.103 13.648 13.332 13.63 13.198 14.124 13.969 13.03 14.047 13.824 14.051 13.177 13.35 13.644 13.086 13.958 14.295 13.77 13.813 13.535 13.393 13.682 13.513 13.23 13.576 13.447 13.876 13.808 14.163 14.325 13.961 13.937 13.481 13.553 14.071 13.243 13.336 14.469 13.982 13.257 13.443 13.93 13.775 13.578 13.882 13.496 13.693 14.016 13.57 13.361 13.704 13.767 13.909 13.074 13.01 13.902 13.787 13.93 13.417 13.825 14.276 13.785 13.993 13.834 13.777 13.58 13.857 13.493 13.438 13.682 14.204 13.689 13.568 13.69 13.799 13.322 13.903 14.074 13.378 13.276 13.682 13.292 13.352 13.975 13.685 13.895 13.437 13.305 13.393 14.019 14.584 13.719 13.983 13.394 14.339 14.318 13.799 13.93 14.071 13.459 12.979 13.769 13.722 13.775 13.715 13.739 13.276 13.821 13.636 13.467 13.923 13.636 14.428 13.477 13.04 12.851 14.017 14.148 13.785 13.745 13.725 13.963 14.018 14.649 14.339 14.093 14.085 13.453 13.451 12.808 13.6 13.964 13.5 13.8 13.635 13.578 14.439 13.393 13.11 13.727 13.791 13.372 13.333 13.66 13.726 13.816 12.978 13.775 13.351 13.925 13.717 13.575 13.378 13.981 13.553 13.984 13.343 13.734 12.688 13.241 13.63 13.878 13.379 13.136 13.872 13.216 13.58 13.751 13.578 14.066 13.98 13.041 13.46 13.69 13.342 13.32 13.365 13.45 13.933 13.641 13.278 14.442 13.725 13.701 13.969 14.155 14.155 14.058 13.62 13.9 13.582 13.251 12.984 14.117 13.497 13.056 14.267 13.69 13.625 13.744 12.903 13.31 13.746 13.969 13.276 12.83 13.439 13.161 13.366 13.289 13.426 13.797 14.359 13.989 13.402 14.164 13.914 13.291 13.948 13.003 12.97 13.876 13.884 14.226 12.989 13.886 14.002 13.87 13.453 13.567 14.269 13.648 13.756 13.989 13.249 13.324 14.295 13.274 13.917 13.608 13.743 14.162 14.053 13.531 13.86 13.579 13.63 13.801 13.606 13.975 14.03 13.826 13.949 13.596 14.117 14.09 14.488 12.943 13.452 13.53 13.407 14.02 13.51 14.298 13.882 14.341 13.804 13.925 13.335 13.716 13.656 14.108 14.088 14.299 13.556 13.4 13.556 13.598 13.427 13.37 13.364 13.512 14.132 13.973 13.743 13.955 13.388 14.103 14.323 14.109 14.22 13.873 14.337 13.439 13.745 13.568 13.564 13.935 13.876 13.786 13.761 13.009 14.178 13.966 13.995 14.144 14.101 13.878 13.269 14.435 14.01 13.865 13.751 13.57 13.341 13.607 13.699 13.289 13.802 13.4 13.566 13.369 14.053 14.409 14.423 13.344 13.486 13.998 13.047 13.304 13.737 13.714 13.777 14.055 13.627 13.97 13.239 14.332 14.005 14.051 13.852 13.609 13.973 13.615 13.947 13.865 14.156 13.6 14.031 13.662 13.368 14.195 13.851 14.126 14.269 14.12 12.863 13.827 13.728 13.781 13.533 13.59 13.522 14.061 14.157 13.185 13.97 13.641 14.149 13.751 13.996 13.137 13.004 12.513 13.693 13.172 12.803 14.018 14.033 13.859 13.715 13.353 13.992 14.039 13.055 13.67 14.385 13.973 13.44 14.239 13.833 13.647 14.079 14.093 13.393 13.472 13.879 13.36 14.098 14.164 14.248 13.563 13.743 13.81 13.246 13.605 13.389 14.158 13.49 13.688 13.265 13.556 13.796 13.679 13.647 13.893 13.317 13.116 13.501 13.869 13.872 13.865 13.684 14.185 13.864 13.631 13.244 14.31 14.129 13.694 13.841 12.419 14.181 13.309 13.967 13.836 13.648 13.082 13.288 14.04 14.252 13.796 13.287 13.921 13.348 14.351 12.814 13.102 14.009 13.086 14.192 13.722 13.452 12.792 13.558 13.899 13.325 13.365 13.905 13.747 13.481 13.664 14.097 13.42 13.695 13.304 14.454 13.583 13.203 431.0137000_MZ dIDP Un 1.0 None None None None dIDP (deoxyinoside diphosphate) is a nucleoside. Deoxyinosine diphosphate appears in the urine of patients with purine metabolism abnormalities in purine nucleoside phosphorylase deficiency(OMIM 164050). None None None 11.865 11.844 11.535 12.273 12.072 11.44 11.918 12.256 12.41 12.116 12.527 12.095 12.514 12.362 12.322 11.786 11.585 11.609 11.49 11.83 12.031 11.587 12.023 12.223 12.167 12.269 11.445 12.185 11.952 11.471 11.906 11.974 12.022 11.864 12.194 11.464 11.989 12.164 11.628 12.011 11.337 11.497 12.262 12.599 11.719 11.888 11.191 12.035 12.23 12.207 11.946 11.395 11.468 12.248 11.734 12.053 11.892 12.248 12.383 12.376 12.536 12.103 11.989 11.984 11.857 11.961 11.751 12.057 12.057 11.824 11.662 11.442 11.407 11.248 11.741 11.372 11.165 11.59 11.948 11.92 11.927 12.119 11.674 11.558 11.227 11.391 11.878 11.904 11.961 11.823 11.764 11.439 11.765 11.766 11.667 11.709 12.043 11.355 12.256 12.101 12.325 11.952 11.682 11.468 12.023 11.454 11.768 12.183 11.934 11.844 11.759 11.737 11.699 11.588 12.459 11.596 11.254 11.266 11.787 11.931 11.913 12.058 12.144 11.845 11.935 11.749 11.762 11.255 11.713 11.604 11.878 12.218 11.74 11.951 12.188 11.747 11.939 11.437 11.651 11.219 12.106 12.478 11.217 11.757 11.909 11.713 11.94 11.914 11.659 11.916 11.761 11.575 12.055 12.284 11.947 11.315 12.364 12.235 11.865 11.887 11.883 12.392 11.89 11.935 12.726 12.181 11.728 11.881 11.611 11.826 11.72 12.462 12.389 12.001 11.998 11.636 11.377 12.125 11.561 11.996 11.622 11.463 11.574 11.498 12.062 11.891 11.93 11.951 11.585 11.974 11.812 11.671 11.713 12.149 11.533 11.778 12.378 12.291 11.983 11.628 11.879 11.931 11.944 12.062 12.066 11.625 12.524 11.966 12.626 11.609 12.191 12.306 11.722 12.364 11.826 11.752 11.896 12.122 12.12 12.087 11.678 11.952 11.83 12.562 12.163 12.588 11.692 11.652 11.906 11.457 11.391 11.111 12.141 11.837 11.68 11.854 12.103 12.096 12.203 12.507 11.663 11.842 12.068 11.727 11.84 11.893 11.549 11.789 11.82 11.935 11.689 12.803 12.938 12.332 12.59 11.517 12.168 12.179 11.645 12.443 12.179 11.577 11.856 11.712 11.296 12.077 11.792 11.489 12.461 12.483 11.94 11.769 12.103 11.884 11.78 11.219 11.815 12.286 11.814 12.151 12.227 11.412 11.472 11.858 12.638 12.294 12.329 11.853 11.63 11.851 11.677 12.258 11.558 11.622 11.659 11.914 11.916 12.706 12.244 12.746 11.365 10.827 11.116 11.775 11.801 11.562 11.659 11.906 11.744 11.501 12.088 11.707 11.796 11.766 11.426 11.793 11.707 11.988 12.043 11.735 11.649 12.311 12.286 11.934 11.986 11.774 11.898 12.497 12.283 11.069 12.39 11.896 11.832 11.842 12.068 11.373 12.309 11.675 11.905 12.016 12.094 11.694 11.803 11.863 12.201 12.132 12.05 12.173 12.434 11.594 11.637 11.355 11.323 11.665 12.035 11.613 12.099 12.047 12.027 11.833 11.802 11.624 11.385 12.166 11.905 11.827 11.833 11.804 12.674 12.274 11.363 12.233 12.265 12.429 12.244 11.491 11.772 12.197 12.235 11.992 11.947 11.93 12.267 12.131 11.833 11.891 11.784 12.015 12.058 11.876 12.222 11.669 11.66 11.54 12.357 12.095 12.796 11.888 12.366 12.203 12.063 12.285 11.633 12.335 11.802 12.114 11.842 12.171 11.73 11.712 11.089 11.682 11.741 11.865 11.915 12.202 12.093 12.132 11.664 12.015 12.027 12.168 12.181 11.83 11.838 11.762 11.988 11.635 11.806 11.681 12.435 11.857 12.277 12.156 12.193 11.896 11.694 11.601 11.938 11.898 11.821 11.26 11.544 11.558 11.88 11.72 11.759 12.048 11.76 11.676 11.555 11.501 12.343 12.568 11.694 11.685 12.3 11.744 12.116 12.28 12.254 11.706 11.679 11.9 12.035 11.968 11.852 11.714 12.076 11.536 11.891 11.605 11.613 11.87 12.65 12.648 11.968 11.976 11.493 11.946 12.104 12.18 12.123 11.637 12.202 12.669 12.059 11.862 11.738 12.328 11.744 11.593 11.268 11.162 11.158 11.551 12.183 12.522 12.067 12.122 11.133 11.672 11.373 11.361 11.977 12.019 12.091 11.805 11.898 11.695 12.014 11.999 12.2 11.852 11.945 12.336 11.627 11.958 11.809 12.202 12.103 11.523 11.851 11.846 11.884 11.577 12.12 12.139 11.469 12.245 12.239 11.053 11.617 12.318 12.339 12.233 12.336 11.64 11.628 11.908 12.106 12.275 12.071 12.244 12.202 11.762 11.502 11.637 11.826 12.055 11.495 11.449 12.016 12.307 11.811 12.222 11.918 11.729 11.748 11.582 12.324 11.752 11.518 12.271 11.689 12.292 10.97 12.222 11.515 11.988 12.103 11.383 12.156 11.88 11.719 11.679 11.992 12.309 11.733 11.674 11.441 12.221 11.84 11.879 11.884 12.128 12.234 11.766 12.089 11.888 11.882 12.787 12.226 12.102 11.815 12.099 11.708 11.998 12.17 12.066 11.932 11.79 12.175 11.555 12.209 11.388 12.034 12.289 415.3217966_MZ Calcitriol Un 1.0 None None None None C27H44O3 None None None 11.986 11.575 11.831 11.55 12.648 12.113 11.512 11.748 12.25 12.682 11.624 12.14 11.267 11.213 12.116 11.166 11.262 11.752 12.006 11.457 11.664 11.225 11.625 11.775 12.151 11.838 11.664 11.16 12.418 11.823 11.495 11.852 11.726 11.75 11.796 12.268 11.568 11.545 11.685 11.848 12.075 11.572 11.614 11.685 11.161 11.619 12.311 11.827 11.72 11.484 11.292 11.928 11.624 12.08 11.665 12.098 11.602 11.302 11.766 11.704 11.741 12.112 11.461 11.459 11.557 11.444 11.355 11.626 11.562 11.766 11.58 11.468 11.563 11.796 11.131 11.481 11.677 11.583 11.797 11.917 11.27 11.579 11.735 11.179 11.9 11.675 11.918 11.446 11.657 11.626 11.312 11.5 11.67 11.193 11.618 11.598 11.429 11.706 11.632 11.567 11.986 11.333 11.712 11.862 11.602 11.769 11.759 11.706 11.726 11.599 11.299 11.205 11.305 11.731 11.236 11.768 11.386 11.501 11.976 11.324 11.735 11.563 11.814 11.603 11.506 11.077 11.05 11.506 11.525 11.894 11.641 11.823 11.902 11.215 11.592 11.762 11.59 11.173 11.246 11.479 11.749 11.666 11.936 11.622 11.635 12.028 11.78 11.533 11.52 11.847 11.855 12.316 11.384 11.555 12.193 12.024 11.883 12.132 11.287 11.989 11.57 12.104 11.705 11.599 11.789 11.706 11.464 11.785 11.854 11.737 11.974 11.506 11.891 11.787 11.189 11.193 11.481 11.47 12.198 11.844 11.615 11.171 11.316 11.78 11.297 11.598 11.355 11.395 11.649 11.404 11.436 11.468 11.399 11.79 11.895 11.583 11.838 11.823 11.436 12.083 11.367 11.452 11.638 11.458 11.684 11.933 11.168 11.804 11.57 11.994 11.202 11.528 11.838 11.725 11.532 11.286 11.73 11.062 11.372 11.732 10.7 10.93 11.185 12.051 11.495 11.493 10.869 11.168 11.866 12.232 11.958 12.209 11.422 11.693 11.65 11.702 11.965 11.547 11.915 11.971 11.362 11.367 11.82 11.851 11.586 11.426 11.728 12.009 12.124 11.625 11.587 11.493 11.735 11.468 11.587 11.997 11.748 11.508 11.807 12.384 11.554 11.87 11.462 11.792 11.937 11.548 11.473 11.504 11.053 11.432 11.486 11.192 11.181 11.249 11.457 11.909 11.391 11.507 11.54 11.634 12.099 12.186 11.825 11.53 11.583 11.77 12.104 11.372 11.852 11.418 11.344 11.24 12.102 11.111 11.189 11.277 11.763 11.508 11.799 11.407 11.933 11.703 11.815 11.115 11.42 11.749 11.385 11.628 11.769 11.462 11.644 11.145 11.581 11.436 11.762 11.563 11.588 11.658 11.499 11.961 11.945 11.591 11.604 11.251 11.787 11.495 11.421 11.54 11.717 11.861 11.817 11.441 11.677 11.718 11.477 11.447 11.468 11.515 11.527 11.119 11.342 11.549 11.473 11.224 11.086 11.446 11.394 11.601 11.758 11.552 11.515 11.998 12.102 12.008 12.078 12.472 11.647 12.818 11.94 11.568 11.455 11.757 12.135 11.953 11.762 11.707 11.369 11.336 11.576 11.686 11.28 11.856 11.718 11.735 11.361 11.422 11.438 11.731 11.546 11.448 11.565 11.555 11.617 11.737 12.104 11.632 11.201 11.527 11.476 12.302 11.418 12.425 11.612 11.574 11.502 12.201 11.259 11.563 11.487 11.425 11.795 11.255 12.534 11.649 12.396 11.908 11.571 11.954 11.83 11.532 11.039 11.608 12.209 11.338 11.514 11.278 11.524 11.592 11.902 11.256 11.497 11.763 11.516 12.074 11.539 11.629 11.794 11.905 11.379 11.918 11.523 12.22 11.499 11.624 11.694 11.611 11.852 11.791 11.493 11.53 11.846 11.959 11.5 11.501 11.697 11.948 11.871 11.826 11.948 11.705 11.424 11.447 11.735 12.035 12.065 11.497 11.426 11.475 11.595 11.25 11.328 11.375 12.069 12.412 11.289 11.336 11.374 10.794 11.213 11.623 12.003 11.722 11.556 11.509 11.604 11.484 11.127 11.294 11.568 11.178 11.257 11.529 11.604 11.578 11.79 12.057 11.945 13.413 11.521 11.933 11.635 12.783 11.818 11.787 12.12 12.038 11.899 11.899 11.835 11.459 11.699 11.742 11.612 12.332 11.255 11.744 11.632 11.463 11.386 11.37 11.31 11.226 11.134 11.41 11.276 11.249 11.77 11.411 11.345 11.696 11.221 11.486 11.576 11.058 11.747 11.833 11.51 11.287 12.192 11.505 11.551 11.806 11.608 11.506 11.484 11.684 11.451 11.941 11.654 12.095 11.526 11.45 12.134 11.13 11.48 11.492 11.624 11.212 11.346 11.049 11.752 11.737 11.699 11.615 11.708 11.708 12.032 11.652 11.709 11.97 11.373 11.285 11.447 11.638 11.655 11.509 11.33 11.353 11.858 11.363 11.564 11.884 11.356 11.46 11.573 11.751 11.383 11.786 11.766 11.657 11.245 11.439 11.242 11.863 11.895 11.768 11.298 11.384 11.424 11.818 11.661 11.529 11.519 11.058 11.538 11.876 11.508 11.532 11.454 11.413 11.545 11.29 11.202 11.167 11.149 11.868 11.504 11.244 417.2844000_MZ Palmitoyl glucuronide Un 1.0 None None None None C22H42O7 None None None 10.937 10.895 10.869 10.493 10.942 11.237 10.76 11.228 10.766 11.485 10.492 10.609 10.384 10.472 10.403 10.513 10.602 11.076 10.962 10.733 10.739 11.031 11.14 10.36 10.773 10.395 11.508 10.451 10.783 11.225 10.488 10.912 10.918 10.805 10.86 11.093 10.817 10.241 10.798 10.742 10.877 11.509 10.587 10.452 10.509 10.584 12.507 10.659 10.579 10.679 10.687 10.366 10.738 10.674 10.693 11.018 10.872 11.104 10.858 10.742 10.806 10.889 10.757 10.795 10.565 10.765 10.518 10.538 10.59 11.309 10.99 11.03 10.711 11.215 10.344 11.0 10.872 10.947 11.437 10.808 10.466 10.503 10.691 10.5 10.998 11.205 10.641 10.972 11.131 10.971 10.562 10.632 10.889 10.553 10.967 10.669 10.851 10.523 10.752 11.032 10.519 10.507 11.054 10.959 10.792 10.798 10.822 10.946 10.892 10.487 10.432 10.701 10.64 10.799 10.555 10.969 11.021 10.781 11.361 10.749 10.93 10.848 10.874 11.749 10.676 11.19 11.022 11.363 11.021 10.806 10.692 10.791 10.823 10.492 10.532 10.932 10.72 11.288 10.756 11.256 10.662 10.69 10.762 10.78 10.996 10.894 10.928 10.951 10.576 11.142 10.973 11.598 11.284 10.633 10.834 10.997 10.659 10.821 10.761 10.606 10.63 10.565 10.67 10.637 10.95 10.637 11.888 10.934 11.162 10.909 10.808 10.852 10.668 10.553 10.372 10.869 11.204 10.425 11.098 10.784 10.91 10.829 10.643 10.953 10.74 11.415 10.569 10.788 10.925 10.726 10.495 10.527 10.54 10.354 11.049 10.659 10.729 10.724 10.855 10.979 10.526 10.908 11.497 10.493 10.93 11.073 10.227 11.244 10.619 11.024 10.605 10.773 11.2 10.938 10.793 10.703 10.595 10.428 10.685 10.749 11.402 11.16 10.658 10.816 10.89 10.484 11.111 11.346 10.634 11.236 12.008 10.916 10.615 11.382 10.708 11.469 11.159 10.818 11.024 10.787 10.872 10.917 10.773 10.988 11.199 10.55 11.288 11.579 11.614 10.786 10.669 10.827 10.54 10.473 10.455 10.892 11.005 11.2 11.258 10.857 10.745 11.116 11.568 10.998 11.32 10.979 10.638 11.237 10.377 10.28 11.341 10.515 10.807 10.697 10.718 11.338 10.506 10.372 10.677 10.573 10.772 10.809 11.074 10.774 10.802 10.625 10.701 10.816 11.019 10.825 10.606 10.601 11.029 10.705 10.518 10.464 10.505 10.435 10.505 10.358 11.63 11.25 11.227 10.662 10.729 10.793 10.594 10.798 10.985 10.654 10.406 10.628 10.907 10.738 11.069 10.64 10.677 10.925 10.702 10.766 10.932 10.542 11.225 10.976 10.862 10.931 10.623 10.734 10.77 13.232 10.822 10.378 11.201 10.824 10.897 11.328 10.946 10.893 10.953 10.696 10.921 10.856 10.985 10.583 10.197 10.829 10.558 10.368 10.384 10.993 10.771 10.747 10.893 10.791 10.945 10.798 10.607 10.831 10.959 10.866 10.601 10.899 10.907 10.957 10.546 10.834 10.414 10.796 10.898 11.001 10.398 11.117 11.068 10.701 10.524 11.111 10.809 10.88 10.664 10.593 10.906 10.57 10.707 10.598 11.14 11.145 10.45 10.697 10.751 11.229 10.981 11.72 10.592 11.197 11.161 11.005 10.342 11.252 10.65 10.49 10.888 10.676 11.297 10.93 11.445 11.253 10.482 10.9 11.175 10.311 10.722 10.669 11.463 10.617 10.663 10.495 10.491 10.772 10.957 10.406 10.558 10.902 10.831 11.235 10.746 11.103 10.991 11.169 10.887 11.127 10.564 10.898 10.849 10.486 10.765 10.808 11.699 12.055 10.94 11.102 10.615 11.214 10.793 10.748 11.244 10.887 10.587 10.554 10.776 11.031 10.838 10.992 10.588 10.611 10.733 10.675 10.359 10.832 10.875 10.773 10.697 10.572 11.333 10.759 10.407 10.404 10.496 11.612 10.366 10.708 10.894 11.127 10.887 10.824 10.933 10.422 10.325 11.099 11.075 10.656 10.614 10.65 10.236 11.013 10.694 10.597 10.604 10.935 11.231 10.684 10.897 11.072 11.026 11.009 11.449 10.984 10.771 11.001 11.218 10.851 11.113 11.12 11.133 11.131 10.278 10.867 10.336 10.808 10.482 10.877 10.298 10.556 10.504 10.881 10.557 10.26 11.071 10.613 10.871 10.941 10.474 11.016 10.702 10.561 10.532 10.611 10.669 10.9 11.019 11.018 10.453 11.527 10.902 10.489 10.499 10.667 10.593 10.977 10.838 10.944 10.884 10.866 11.02 10.427 10.618 10.389 10.646 10.688 10.627 10.317 11.257 11.057 10.778 10.671 10.592 10.34 10.828 10.97 10.572 10.698 10.477 10.763 11.064 10.516 10.644 10.409 11.681 10.667 10.865 10.687 10.612 10.895 10.625 10.967 11.297 10.892 10.583 10.842 10.507 10.847 10.747 10.55 11.02 10.636 10.985 10.402 10.216 11.052 10.67 10.819 10.706 10.77 10.672 10.458 10.552 10.441 10.637 10.456 10.504 10.681 10.814 10.596 10.544 11.11 10.336 11.315 11.064 10.34 417.3357561_MZ 17a_20a-Dihydroxycholesterol Un 1.0 None None None None 17alpha,20alpha-Dihydroxycholesterol is an intermediate in C21-Steroid hormone metabolism. 17alpha,20alpha-Dihydroxycholesterol is the 8th to last step in the synthesis of Cortolone and is converted from 20alpha-Hydroxycholesterol via the enzyme cytochrome P450 (EC 1.14.99.9). It is then converted to 17alpha-Hydroxypregnenolone via the enzyme cytochrome P450 (EC1.14.15.6). C27H46O3, 3a_7a-Dihydroxy-5b-cholestan-26-al, 7a_12a-Dihydroxy-5a-cholestan-3-one, 7-a_25-Dihydroxycholesterol None None None 11.428 11.215 11.314 11.11 11.024 11.628 11.251 10.964 11.462 11.622 11.092 11.456 10.929 10.926 11.079 10.867 10.951 11.601 11.691 11.062 11.011 11.044 10.982 11.645 11.826 11.519 11.367 10.874 11.738 11.382 11.184 11.37 11.285 11.413 11.399 11.675 11.11 11.016 11.23 11.073 11.48 11.1 11.293 11.085 11.025 11.488 11.433 11.571 11.244 11.038 10.985 11.438 11.08 11.707 11.15 11.306 11.035 10.918 11.25 11.291 11.127 11.429 10.992 11.123 11.037 11.28 10.712 11.275 11.476 11.211 11.192 11.072 11.46 11.63 10.897 11.28 11.15 11.36 11.37 11.521 10.697 11.246 11.425 11.144 11.458 11.362 11.264 10.858 11.162 11.272 11.413 11.241 11.224 10.968 11.279 11.395 11.02 11.213 11.327 11.0 11.802 11.305 11.403 11.38 11.243 11.489 11.27 11.233 11.023 11.065 10.96 11.665 11.065 11.249 10.718 11.034 11.334 10.988 11.444 11.047 11.624 11.264 11.423 11.462 11.329 10.33 10.451 11.485 11.306 11.505 11.425 11.577 11.666 10.842 11.103 11.442 11.155 10.796 10.787 11.231 11.393 11.126 11.391 10.963 11.23 11.495 11.256 11.252 11.13 11.416 11.343 12.16 11.006 11.093 11.913 11.632 11.287 11.449 11.065 10.991 11.084 11.432 11.31 11.111 11.16 11.304 11.06 11.258 11.65 11.167 11.501 11.111 11.268 11.244 11.151 10.846 11.288 10.935 11.488 11.137 11.265 10.826 11.085 11.294 11.04 11.749 11.095 11.084 11.253 10.884 10.811 11.177 11.172 11.414 11.291 11.004 11.255 11.525 11.376 11.84 10.977 10.882 11.213 11.277 11.529 11.494 11.046 11.297 11.284 11.274 11.0 11.11 11.271 11.271 11.148 11.041 11.362 10.776 10.957 10.981 10.524 10.536 11.232 11.493 11.101 11.084 10.495 10.412 11.475 11.792 11.163 11.29 11.065 11.617 11.208 11.261 11.266 11.196 11.301 11.221 10.908 10.84 11.254 11.243 11.036 10.891 11.188 11.345 11.416 11.252 11.217 11.17 11.225 11.183 11.037 11.694 11.504 11.195 11.522 12.088 11.469 11.406 11.253 11.586 11.384 11.121 11.194 11.256 10.731 11.201 11.252 10.885 10.745 10.828 10.953 11.577 10.802 11.047 11.416 11.316 11.237 11.374 11.415 11.24 11.431 11.157 11.593 11.126 11.482 11.155 11.226 10.953 11.418 10.893 10.92 10.771 11.305 10.871 11.224 11.016 11.411 11.343 11.277 10.921 10.853 11.182 10.856 11.43 11.502 11.249 11.151 10.749 11.237 11.201 11.122 10.856 11.078 11.28 11.143 11.327 11.465 10.951 11.028 11.184 11.346 11.289 10.96 11.106 11.318 10.958 11.281 10.89 11.262 11.107 11.14 11.471 10.996 11.229 11.379 10.681 11.075 10.999 11.011 10.717 10.729 11.316 10.811 11.08 10.965 10.739 10.827 11.274 11.481 11.451 11.327 11.274 11.175 11.993 11.232 11.382 11.359 11.065 11.673 11.594 11.312 11.173 11.119 11.229 11.461 11.282 11.277 11.29 11.451 11.367 11.051 11.41 10.892 11.592 11.233 11.355 11.329 11.139 10.925 11.47 11.521 11.287 11.132 11.109 10.822 11.127 11.338 11.584 11.363 11.203 11.144 11.818 10.864 11.135 10.83 10.959 11.339 10.98 12.096 11.192 11.836 11.211 11.385 11.317 11.0 11.358 10.884 11.423 12.053 11.117 11.091 10.749 11.245 10.983 11.321 11.011 11.015 11.101 11.117 11.241 11.091 11.189 11.108 11.146 11.293 11.55 11.025 11.551 10.976 11.19 11.292 11.177 11.613 11.33 11.144 11.478 11.37 11.456 11.193 11.08 11.355 11.446 11.087 11.247 11.534 11.488 11.193 11.222 11.35 11.338 11.187 11.488 10.896 11.312 11.272 10.863 10.977 11.33 11.783 12.02 11.081 11.331 11.003 11.731 10.82 11.447 11.287 11.144 11.165 11.09 11.347 11.026 10.525 11.179 11.44 11.197 11.095 10.898 11.282 11.185 11.143 11.437 11.031 11.662 10.928 11.289 11.475 11.093 11.33 11.577 11.959 11.465 11.819 11.439 11.382 11.005 11.086 11.208 11.314 11.281 11.21 11.387 11.386 11.378 11.314 10.997 10.88 10.985 10.761 11.089 10.746 10.949 11.419 11.155 11.026 11.305 11.069 11.252 11.305 10.783 11.233 11.378 11.28 10.818 11.787 11.203 11.294 11.789 11.22 11.079 11.202 11.367 11.035 11.269 11.216 11.359 10.845 11.034 11.601 10.891 11.136 11.303 11.464 10.872 10.868 10.813 10.799 11.151 11.103 11.449 11.64 11.11 11.495 11.241 11.323 11.568 11.221 11.096 11.094 11.309 11.201 11.045 11.2 11.06 11.271 11.177 11.164 11.472 10.947 11.416 11.215 11.245 11.022 11.409 11.732 11.349 11.358 11.064 10.77 11.438 11.358 10.831 10.875 11.116 11.025 11.531 11.221 11.325 11.109 10.963 11.293 11.549 11.099 11.263 11.099 11.072 11.001 10.802 10.771 11.011 10.803 11.631 11.03 10.896 419.3522212_MZ 3 alpha_7 alpha_26-Trihydroxy-5beta-cholestane Un 1.0 None None None None 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is found in the primary bile acid biosynthesis pathway. 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is produced from 3 alpha,7 alpha-Dihydroxy-5beta-cholestane through the action of CYP27A (E1.14.13.15). 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is then converted to 3 alpha,7 alpha-Dihydroxy-5beta-cholestan-26-al by CYP27A (E1.14.13.15). C27H48O3, 3b_5a_6b-Cholestanetriol, 5-b-Cholestane-3a _7a _12a-triol None None None 11.154 11.298 11.781 10.773 10.573 11.913 11.422 11.219 11.447 11.441 11.183 11.945 10.954 11.034 10.679 10.413 11.174 11.785 12.16 11.076 10.895 11.309 11.187 12.124 12.197 11.646 11.202 10.844 11.268 11.421 11.019 11.76 11.529 11.772 11.555 11.615 11.119 11.257 11.06 10.961 11.687 11.19 11.411 10.846 11.013 11.875 11.516 11.624 11.005 10.9 11.058 11.35 11.356 11.335 10.977 10.911 11.091 10.808 11.155 11.319 10.868 11.427 10.952 11.256 10.727 11.524 10.972 11.008 11.776 11.237 11.482 11.215 11.696 12.627 11.172 11.508 11.436 12.258 11.286 11.445 10.51 10.683 11.211 11.58 12.263 12.25 11.344 11.374 11.383 11.382 11.267 11.464 10.972 11.086 11.42 11.684 11.489 11.518 11.568 10.83 10.884 11.525 11.297 11.035 11.337 11.631 11.532 11.131 11.192 11.085 10.954 11.007 11.539 11.48 10.562 11.244 11.873 10.641 11.454 10.995 11.811 11.224 11.354 11.74 11.01 10.785 10.291 12.028 11.762 12.165 11.738 11.255 11.901 10.99 11.104 12.06 11.124 10.745 10.508 11.486 11.701 11.267 11.813 10.49 11.778 11.985 10.894 11.082 11.544 11.442 11.202 11.168 11.041 11.035 12.239 11.913 11.362 11.476 11.307 11.026 11.529 11.377 11.227 11.329 10.806 11.491 11.027 11.767 11.992 11.718 11.769 10.979 11.299 11.635 10.988 10.842 11.364 11.087 10.956 10.929 11.467 11.415 11.335 11.602 11.283 11.28 11.726 10.838 10.868 11.144 10.991 11.052 10.732 10.805 11.725 11.24 11.68 11.266 11.307 11.853 10.832 11.044 11.168 11.584 11.35 11.425 11.483 11.159 11.222 12.192 11.164 11.005 10.931 11.547 11.108 11.514 11.532 11.051 10.697 11.104 10.559 10.306 11.337 11.347 10.918 10.796 10.415 10.569 12.003 12.35 10.74 11.731 10.947 11.981 11.585 11.386 10.88 11.301 11.058 11.149 11.397 11.025 11.387 11.149 11.29 10.763 11.226 11.1 11.273 11.605 11.248 11.097 11.109 11.043 10.934 11.343 11.745 11.661 11.861 11.919 11.499 11.929 11.152 11.866 11.065 10.985 11.352 11.269 10.588 10.914 11.453 11.037 11.159 11.272 10.956 11.781 11.018 11.035 11.547 10.955 11.056 11.137 10.947 11.341 11.304 10.911 11.427 11.248 11.856 11.657 11.304 10.867 11.315 11.387 11.869 11.08 11.426 10.785 11.339 11.164 11.347 11.399 11.245 11.34 10.821 11.164 11.095 11.334 11.764 11.738 10.902 10.815 11.58 10.948 11.048 10.935 10.919 11.727 11.351 11.301 11.932 11.12 11.393 11.227 11.56 11.944 11.709 11.036 11.615 10.761 11.152 10.622 11.639 11.273 10.994 12.149 10.996 11.195 11.851 10.91 11.183 10.702 11.488 10.806 10.663 11.762 10.539 11.499 10.846 10.857 11.184 11.813 11.927 11.316 11.268 11.14 10.947 11.818 11.394 10.795 11.374 11.183 11.788 11.223 11.651 11.057 11.415 11.254 11.336 11.292 11.785 11.362 11.432 10.889 11.059 12.085 10.822 11.272 11.009 11.341 11.872 11.469 11.015 11.979 10.901 11.452 11.547 11.413 10.753 11.247 11.595 11.596 11.197 10.942 10.858 11.952 11.006 10.573 10.808 10.853 11.611 10.992 12.355 11.018 11.806 10.849 11.924 11.128 11.291 11.0 11.349 11.585 12.478 11.089 11.093 10.705 11.516 10.848 11.069 10.728 10.784 11.156 11.471 11.311 11.564 10.95 11.237 11.239 11.764 11.773 10.767 11.88 10.765 10.949 11.006 11.115 11.517 11.225 11.204 11.187 11.251 11.936 11.636 11.586 11.719 11.23 10.915 11.08 11.356 12.005 11.591 11.321 11.969 11.263 11.028 11.38 10.905 11.464 10.841 10.663 10.82 11.868 12.025 12.244 10.903 11.063 10.929 10.653 10.817 11.336 10.728 11.019 11.531 11.155 11.214 10.982 11.389 11.318 11.528 11.659 11.491 11.269 11.391 10.921 11.157 11.625 11.11 11.951 10.894 10.958 11.978 11.083 11.919 12.16 12.38 11.211 12.132 11.671 11.536 11.095 11.236 11.28 12.14 11.705 11.085 11.289 11.468 11.742 11.821 11.671 10.727 10.571 10.21 11.382 11.034 10.696 11.696 11.915 11.044 11.225 11.21 11.62 11.763 10.349 11.359 11.642 11.619 10.573 12.474 11.097 11.575 12.558 11.669 10.964 11.03 11.268 10.679 11.312 11.121 11.516 11.109 11.188 11.627 10.726 11.203 10.666 12.076 11.293 11.12 10.922 11.585 11.759 11.175 11.658 11.747 11.138 11.415 10.919 11.555 11.861 11.301 11.468 11.295 11.573 11.494 10.894 11.999 11.433 11.817 11.115 10.801 12.076 11.051 11.437 10.947 11.29 10.839 10.93 11.892 12.043 11.497 10.927 10.986 11.242 11.59 10.844 10.593 12.174 10.856 11.777 11.613 11.396 10.694 10.5 11.29 11.193 10.618 12.085 10.986 10.979 10.975 11.553 10.935 11.003 10.828 12.065 10.795 10.784 424.0368961_MZ Thiamine pyrophosphate None None None None None None Thiamine pyrophosphate is the active form of thiamine, and it serves as a cofactor for several enzymes involved primarily in carbohydrate catabolism. The enzymes are important in the biosynthesis of a number of cell constituents, including neurotransmitters, and for the production of reducing equivalents used in oxidant stress defenses and in biosyntheses and for synthesis of pentoses used as nucleic acid precursors. The chemical structure of TPP is that of an aromatic methylaminopyrimidine ring, linked via a methylene bridge to a methylthiazolium ring with a pyrophosphate group attached to a hydroxyethyl side chain. In non-enzymatic model studies it has been demonstrated that the thiazolium ring can catalyse reactions which are similar to those of TPP-dependent enzymes but several orders of magnitude slower. Using infrared and NMR spectrophotometry it has been shown that the dissociation of the proton from C2 of the thiazolium ring is necessary for catalysis; the abstraction of the proton leads to the formation of a carbanion (ylid) with the potential for a nucleophilic attack on the carbonyl group of the substrate. In all TPP-dependent enzymes the abstraction of the proton from the C2 atom is the first step in catalysis, which is followed by a nucleophilic attack of this carbanion on the substrate. Subsequent cleavage of a C-C bond releases the first product with formation of a second carbanion (2-greek small letter alpha-carbanion or enamine). The formation of this 2-greek small letter alpha-carbanion is the second feature of TPP catalysis common to all TPP-dependent enzymes. Depending on the enzyme and the substrate(s), the reaction intermediates and products differ. Methyl-branched fatty acids, as phytanic acid, undergo peroxisomal beta-oxidation in which they are shortened by 1 carbon atom. This process includes four steps: activation, 2-hydroxylation, thiamine pyrophosphate dependent cleavage and aldehyde dehydrogenation. In the third step, 2-hydroxy-3-methylacyl-CoA is cleaved in the peroxisomal matrix by 2-hydroxyphytanoyl-CoA lyase (2-HPCL), which uses thiamine pyrophosphate (TPP) as cofactor. The thiamine pyrophosphate dependence of the third step is unique in peroxisomal mammalian enzymology. Human pathology due to a deficient alpha-oxidation is mostly linked to mutations in the gene coding for the second enzyme of the sequence, phytanoyl-CoA hydroxylase (EC 1.14.11.18). (PMID: 12694175, 11899071, 9924800). TPP; ThPP; Thaimine pyrophosphate; Thiamin diphosphate; Thiamin pyrophosphate; Thiamin-PPi; Thiamine diphosphate; Thiamine pyrophosphate; Thiamine-PPi; Thiamine-pyrophosphate None None None 12.697 11.163 10.968 11.215 11.259 12.216 10.979 11.489 11.325 10.634 11.682 11.086 11.839 11.674 11.174 12.304 11.964 10.91 10.978 11.397 11.107 11.403 11.174 11.27 11.155 11.305 11.338 11.231 11.339 10.848 10.939 11.324 11.507 11.393 11.038 11.656 11.91 11.139 11.587 11.581 11.128 11.039 11.52 11.555 11.131 11.676 12.393 11.302 11.404 11.116 11.187 13.685 11.425 11.273 12.103 11.223 11.124 11.49 11.445 11.349 11.703 11.107 12.339 11.066 11.278 11.656 11.632 11.719 11.172 11.078 12.66 12.45 11.394 11.633 11.614 11.722 10.578 10.641 11.207 11.373 11.369 13.278 12.599 11.98 12.199 10.59 12.854 11.608 11.364 11.345 11.166 12.228 12.527 12.026 10.954 11.356 12.433 12.238 11.176 11.219 11.023 12.27 11.158 12.837 12.374 13.011 12.56 11.67 11.563 11.733 11.267 11.377 11.883 11.538 11.162 11.291 11.224 11.452 12.283 11.322 11.978 11.988 10.953 11.165 11.794 12.467 12.024 11.682 11.531 11.841 12.4 11.492 11.456 11.504 11.527 12.312 12.264 13.365 13.18 11.454 11.121 11.533 13.177 11.153 13.16 13.401 12.635 12.959 11.111 11.456 11.278 11.011 11.009 11.233 10.994 11.134 11.088 11.944 11.944 11.771 11.164 11.005 11.651 11.239 12.369 11.668 11.401 12.031 11.386 11.042 11.456 11.401 11.117 11.169 11.413 11.943 11.423 11.541 11.53 11.279 11.163 11.412 11.43 11.571 11.343 10.908 11.852 12.334 11.905 12.675 12.056 12.136 11.35 11.608 11.762 12.534 13.165 11.736 10.938 10.854 11.87 11.714 10.914 11.008 11.696 12.237 11.526 11.228 11.688 11.975 11.835 11.257 10.772 11.204 11.555 11.309 11.038 11.796 11.547 11.2 12.025 11.914 11.145 11.283 10.905 11.706 12.226 12.386 12.772 11.955 11.569 12.806 11.656 10.754 12.127 11.723 12.107 12.509 11.065 12.734 11.454 11.702 11.444 11.468 11.025 11.649 11.456 11.042 11.268 11.211 11.264 12.249 12.624 11.852 11.312 11.312 11.003 11.626 11.184 11.734 10.896 11.912 11.27 11.212 11.682 11.146 11.392 11.176 11.163 11.001 10.627 11.511 11.586 11.163 11.696 11.543 11.342 11.994 11.599 12.214 12.514 11.15 11.36 10.856 11.177 11.201 11.159 11.339 10.906 11.116 11.312 11.793 10.935 12.009 12.051 11.941 11.527 11.956 11.289 12.532 10.635 11.186 10.892 11.958 12.009 10.973 11.282 11.668 11.357 11.141 11.581 11.709 11.304 11.629 11.615 11.312 11.223 11.615 11.326 11.071 11.488 11.553 12.166 12.683 12.913 12.013 12.485 11.553 11.047 11.526 11.066 12.155 11.604 11.154 11.521 11.302 11.678 11.604 11.381 12.151 12.098 12.358 11.917 11.564 11.46 12.037 12.182 11.25 11.539 11.398 12.201 12.089 11.688 11.866 12.473 11.998 11.251 10.988 12.965 11.258 11.256 11.309 11.235 11.436 11.544 11.176 11.339 10.89 11.374 11.707 10.758 11.266 12.03 12.049 11.393 11.591 11.056 11.377 11.391 11.253 11.818 11.338 11.512 11.209 10.743 10.856 11.355 11.33 12.418 12.054 12.061 11.838 11.16 10.905 11.142 11.056 11.944 11.912 11.444 11.734 11.277 11.392 11.156 12.19 11.724 10.953 11.438 11.717 11.491 11.306 12.784 11.108 10.926 12.396 12.517 12.204 11.059 11.59 11.287 11.071 11.777 12.632 12.251 11.805 11.174 12.119 11.936 12.108 11.013 11.076 12.321 11.97 12.267 12.203 12.151 11.943 12.006 11.988 12.172 12.47 13.888 12.706 11.629 11.995 10.649 12.089 12.08 13.678 12.147 11.127 11.406 11.033 12.114 12.619 12.528 11.306 11.777 11.165 11.099 11.276 11.559 11.041 11.101 10.601 11.931 11.795 11.466 11.812 11.66 11.138 11.819 10.932 10.904 11.181 12.296 12.589 11.596 11.076 11.244 11.182 11.069 13.107 10.988 11.075 11.229 11.055 12.569 11.17 11.145 11.228 11.16 11.42 11.268 10.63 12.632 11.289 11.348 11.179 10.836 11.152 11.557 11.296 11.562 11.145 11.303 11.23 11.408 11.266 11.446 11.185 11.209 11.439 12.245 12.16 12.91 11.634 11.083 10.937 11.218 11.053 11.375 11.008 11.081 12.073 11.255 11.219 11.4 11.474 10.97 11.225 11.632 11.399 12.216 11.316 11.132 11.297 11.508 11.865 11.93 12.035 11.81 11.619 11.102 11.564 11.349 11.451 11.199 11.171 12.212 11.501 12.228 12.223 11.261 11.487 11.277 11.286 11.106 11.442 11.3 13.088 11.237 11.396 11.895 11.839 11.6 12.559 11.474 11.019 12.503 10.917 13.999 12.552 12.133 12.532 12.282 11.171 11.422 11.356 11.234 10.754 11.303 11.507 11.402 11.338 11.366 11.621 12.087 11.876 11.09 10.807 10.828 11.066 11.294 11.442 11.124 11.839 11.174 10.955 11.382 11.42 11.192 12.2 12.513 12.043 12.442 11.788 11.055 11.311 446.0278000_MZ Adenosine 3',5'-diphosphate Un 1.0 None None None None Adenosine 3', 5'-diphosphate or PAP is a nucleotide that is closely related to ADP. It has two phosphate groups attached to the 5' and 3' positions of the pentose sugar ribose (instead of pyrophosphoric acid at the 5' position, as found in ADP), and the nucleobase adenine. PAP is converted to PAPS by Sulfotransferase and then back to PAP after the sulfotransferase reaction. Sulfotransferase (STs) catalyze the transfer reaction of the sulfate group from the ubiquitous donor 3'-phosphoadenosine 5'-phosphosulfate (PAPS) to an acceptor group of numerous substrates. This reaction, often referred to as sulfuryl transfer, sulfation, or sulfonation, is widely observed from bacteria to humans and plays a key role in various biological processes such as cell communication, growth and development, and defense. PAP also appears to a role in bipolar depression. Phosphatases converting 3'-phosphoadenosine 5'-phosphate (PAP) into adenosine 5'-phosphate are of fundamental importance in living cells as the accumulation of PAP is toxic to several cellular systems. These enzymes are lithium-sensitive and we have characterized a human PAP phosphatase as a potential target of lithium therapy. C10H15N5O10P2 None None None 14.569 15.094 14.906 14.887 13.974 13.333 14.585 14.82 15.173 15.451 15.34 15.34 14.92 15.101 14.705 14.41 15.516 15.086 15.083 15.13 15.288 14.481 15.496 15.856 15.167 15.563 15.218 14.938 15.254 15.282 16.138 15.357 16.311 16.276 15.262 15.432 15.456 15.012 15.842 14.42 16.457 14.833 16.418 15.539 16.379 15.871 14.164 15.603 15.096 15.053 15.058 14.63 14.229 15.372 15.689 14.112 15.606 15.408 15.132 15.994 14.785 16.081 15.826 15.47 15.093 16.277 15.373 15.322 15.955 14.86 14.608 15.324 16.005 15.301 15.43 15.311 15.233 16.32 15.765 15.687 13.671 15.181 15.084 15.985 15.241 15.29 14.565 14.86 15.591 14.834 15.528 16.05 15.596 15.782 15.527 15.426 15.581 15.938 15.692 15.526 14.8 16.084 14.178 14.118 15.667 15.66 15.986 15.187 15.539 15.209 16.006 15.972 15.229 15.527 14.662 14.285 15.174 13.619 15.058 14.315 15.696 15.598 15.421 14.988 15.212 13.151 13.521 14.753 15.976 15.509 15.475 15.625 15.494 15.047 15.455 15.024 15.721 13.061 13.166 15.027 15.631 14.687 14.5 15.258 15.231 15.769 15.008 15.786 15.452 14.912 15.439 14.92 15.558 15.537 15.949 14.338 15.721 15.377 15.915 15.866 15.335 14.859 15.704 16.127 15.402 15.73 15.151 15.174 15.069 15.641 14.596 14.854 14.985 14.401 15.466 14.607 14.494 15.166 14.879 15.386 15.194 14.819 15.081 15.182 15.511 14.784 15.203 15.026 15.71 15.208 15.558 15.798 15.641 14.466 15.387 15.364 15.524 15.367 14.179 14.449 15.265 15.761 14.993 14.969 15.61 15.444 15.848 15.295 15.328 15.008 15.575 14.971 15.477 16.386 15.619 15.478 16.11 14.916 16.517 15.845 12.735 13.348 15.099 15.366 15.184 14.924 13.015 12.858 15.048 15.062 14.138 14.989 15.188 15.321 15.414 14.444 15.396 15.637 15.189 15.364 16.274 14.846 15.4 15.54 15.178 15.014 14.742 15.521 15.774 15.736 15.06 15.071 15.595 15.485 14.949 15.804 15.572 15.452 15.378 15.199 14.569 15.453 14.91 15.297 15.244 15.687 15.769 14.159 14.453 16.122 14.992 15.286 15.674 15.532 14.106 14.425 14.119 15.414 16.224 15.364 15.629 16.096 14.107 14.861 14.939 15.715 15.964 15.383 15.461 15.086 14.03 15.569 15.504 15.685 15.798 15.18 15.817 16.11 16.196 15.592 13.846 14.52 14.038 15.22 15.457 14.897 15.339 15.707 16.116 14.977 14.795 13.856 15.419 15.237 15.823 15.125 15.167 15.045 15.894 14.25 15.061 15.226 16.349 15.47 15.369 14.626 14.724 16.105 16.15 14.468 14.784 15.547 15.919 15.922 15.819 15.793 14.286 14.524 15.202 15.634 14.994 15.333 15.368 15.504 15.703 16.382 15.915 15.042 15.764 14.423 15.32 15.396 14.87 15.742 14.845 15.437 15.394 15.363 15.638 14.405 14.757 15.697 15.077 15.131 16.227 15.01 15.207 14.827 16.216 15.717 14.891 15.874 15.416 15.419 14.598 15.482 16.111 15.704 15.77 15.009 14.911 15.946 16.007 14.733 14.606 16.028 15.664 15.44 15.197 14.991 14.938 14.335 15.035 15.343 14.952 15.542 16.059 15.883 14.742 15.59 14.904 16.404 15.449 14.618 14.558 14.654 14.907 15.229 15.854 15.521 13.16 14.508 15.025 15.588 15.563 16.084 14.972 14.672 15.124 14.887 16.031 15.252 15.394 15.463 15.124 15.899 15.072 14.974 15.888 14.596 15.839 14.985 16.706 15.32 15.654 16.229 15.79 15.213 15.48 15.504 15.103 14.834 15.185 15.35 14.672 15.64 14.969 15.137 15.408 15.102 16.017 14.831 14.822 15.6 15.024 14.56 14.891 15.092 15.675 15.186 14.283 15.836 14.094 14.957 14.872 15.11 14.991 15.409 15.662 14.529 15.038 15.344 14.301 14.31 15.821 15.607 15.253 15.016 14.761 15.526 15.969 15.602 15.405 14.791 15.292 15.747 15.312 14.381 15.813 15.896 15.225 15.514 14.764 14.519 13.851 15.263 16.323 14.981 15.23 15.518 15.236 16.041 15.497 14.051 14.939 15.982 15.783 15.1 15.677 15.607 15.158 15.619 16.012 15.669 16.301 15.934 15.343 14.572 14.852 14.678 15.355 15.076 14.477 15.86 15.536 15.459 15.067 16.415 15.337 15.34 15.642 12.762 15.089 14.911 14.6 15.254 15.207 15.09 15.644 15.534 14.215 16.354 15.414 15.488 14.988 15.163 15.298 14.847 15.055 14.755 15.021 15.161 15.588 15.962 16.138 15.075 15.146 15.728 15.131 14.61 15.736 15.893 15.108 15.748 16.227 16.058 13.922 15.937 16.289 15.728 15.515 15.689 16.03 15.507 15.676 15.131 14.447 15.186 15.22 15.458 15.373 15.256 14.49 15.211 16.229 15.292 15.237 15.03 13.965 14.364 14.731 14.915 15.198 15.351 15.331 15.392 14.921 15.158 14.861 14.759 15.216 15.5 15.242 16.069 15.331 14.832 14.982 16.388 429.0599793_MZ CMP-2-aminoethylphosphonate Un 1.0 None None None None C11H20N4O10P2 None None None 12.237 11.24 11.31 11.873 11.278 11.891 12.022 11.447 11.819 11.369 11.748 11.553 11.479 11.719 11.92 12.205 12.297 11.274 11.439 11.907 12.012 11.776 12.819 12.083 11.354 11.686 11.997 12.022 11.502 11.112 11.498 11.305 11.933 11.501 12.009 11.566 11.832 12.739 11.923 12.255 11.693 11.583 11.955 11.727 11.769 11.821 11.145 11.51 11.568 11.881 11.821 11.303 11.433 11.528 11.842 11.855 12.035 11.886 11.093 11.814 11.804 11.897 12.433 12.15 11.608 11.476 12.115 12.14 11.852 11.293 11.34 11.272 11.732 11.251 12.003 11.19 11.16 11.555 12.044 11.636 12.354 11.989 12.203 11.643 11.569 11.605 12.635 12.071 11.834 12.0 11.872 11.163 11.65 11.998 11.214 11.611 11.334 11.282 11.833 12.326 11.871 12.18 11.188 11.366 11.916 11.393 11.183 11.562 11.972 12.307 11.753 11.318 12.09 11.913 12.164 11.449 11.448 11.626 12.11 11.811 12.057 11.992 11.254 11.814 11.677 11.745 11.921 10.945 11.61 12.031 11.65 11.303 11.075 12.771 11.812 11.535 11.824 11.407 11.649 11.666 11.818 11.755 12.085 11.913 11.899 11.08 11.143 11.663 11.769 11.602 11.145 11.317 11.884 11.938 11.546 11.829 11.357 11.569 12.101 11.907 11.854 11.95 11.83 11.212 11.685 11.918 11.476 11.69 11.234 11.776 12.289 12.188 12.028 11.422 11.542 12.036 11.449 11.587 11.374 11.924 10.959 11.204 11.425 11.289 11.173 11.251 11.624 11.706 11.568 11.664 11.963 11.657 11.521 11.511 11.282 11.46 11.391 11.922 11.329 11.169 12.623 11.646 11.974 11.729 11.532 11.468 11.832 11.219 12.02 11.235 12.055 11.961 11.536 11.984 11.63 12.043 11.751 12.417 12.066 11.949 11.782 11.849 11.108 10.711 11.877 11.406 11.829 11.712 11.433 11.201 10.945 11.262 12.009 11.529 11.822 11.729 11.736 11.772 12.11 11.877 11.701 12.3 11.995 11.745 11.518 11.331 12.311 11.671 11.53 12.037 11.399 11.61 11.948 11.562 12.152 12.02 11.181 11.382 11.14 11.669 11.441 11.485 11.95 11.786 11.653 11.772 12.029 11.543 11.756 11.493 11.826 11.401 11.524 11.789 11.359 11.531 11.614 12.245 11.616 11.757 12.08 11.46 11.63 12.075 11.719 11.652 11.515 11.102 11.313 11.576 11.785 11.671 11.134 11.342 11.703 11.588 12.011 11.838 11.719 12.034 11.533 10.948 11.268 11.411 12.084 11.239 11.354 11.899 11.314 11.432 11.389 11.554 11.163 12.209 11.587 11.7 11.829 11.943 11.641 11.438 11.345 11.623 11.396 12.026 12.119 12.019 11.512 11.792 11.66 11.215 11.961 12.05 11.434 11.374 11.211 11.149 11.919 11.337 11.647 11.561 11.442 12.412 11.857 11.757 11.85 11.884 11.937 11.851 11.855 11.843 11.686 11.78 11.706 12.379 12.275 11.625 11.842 12.017 11.475 11.787 11.874 11.754 11.947 11.732 11.681 11.941 11.954 11.819 11.838 11.878 11.603 11.775 11.746 12.113 11.427 11.489 11.706 11.646 11.415 11.614 11.273 12.066 11.655 11.613 11.274 11.604 11.769 11.464 11.922 11.445 11.738 11.101 12.058 11.541 11.509 11.592 12.225 11.756 11.852 12.141 11.492 11.724 11.345 11.616 11.573 11.861 11.797 12.072 11.649 11.678 10.801 11.811 11.397 11.938 12.039 12.133 11.996 12.351 11.331 11.668 12.079 12.253 11.621 11.925 11.437 11.371 11.787 11.771 11.306 11.47 11.811 12.321 11.886 12.138 11.788 11.627 11.358 11.402 11.986 11.663 11.216 11.583 11.602 11.795 11.985 11.801 11.687 12.128 11.915 11.634 12.256 12.1 11.835 12.204 11.828 11.015 11.375 11.816 11.643 11.678 12.143 12.275 11.54 11.811 11.956 11.523 12.48 11.984 12.055 11.703 12.19 11.842 11.931 10.932 11.937 12.121 11.837 12.058 12.032 11.975 12.129 11.768 11.69 11.577 12.285 12.046 11.984 10.697 11.537 11.953 11.541 11.757 11.64 11.057 10.665 12.112 11.968 11.809 12.155 12.181 11.574 11.436 11.449 11.438 12.226 11.338 11.666 11.077 11.819 11.71 11.713 11.696 12.335 11.682 11.95 11.909 11.448 11.217 11.494 11.403 11.965 11.774 11.623 12.374 11.748 11.545 11.644 11.722 11.765 11.367 11.803 11.571 11.555 12.26 11.78 11.655 11.62 11.917 11.731 11.598 11.832 11.838 11.156 11.84 11.761 11.788 11.555 11.765 11.715 11.751 11.568 11.345 11.727 11.7 12.312 11.854 11.517 11.258 11.943 11.41 12.057 12.502 11.299 12.198 12.399 11.937 11.397 11.557 11.331 11.293 11.232 11.404 11.418 11.35 11.417 11.377 11.44 11.435 11.569 11.459 11.378 11.334 11.551 11.55 11.421 11.555 11.518 11.026 11.246 11.19 11.267 11.696 12.151 11.738 11.63 11.27 11.659 11.522 11.711 11.49 11.856 11.506 11.655 11.896 11.806 11.244 11.919 11.723 429.3009884_MZ 7 alpha-Hydroxy-3-oxo-4-cholestenoate Un 1.0 None None None None C27H42O4 None None None 11.824 11.614 12.082 11.461 11.766 11.808 11.797 11.322 11.713 12.376 11.778 12.186 11.489 11.491 11.631 11.343 11.684 12.077 12.176 11.956 11.68 11.616 11.456 12.429 12.346 12.147 12.116 11.506 12.108 12.23 12.029 12.336 11.701 12.291 11.81 11.87 11.582 11.657 11.679 11.406 11.899 11.589 11.799 11.238 11.717 12.176 12.118 12.652 12.197 11.919 11.832 12.039 11.822 12.5 11.742 11.8 11.465 11.328 11.689 11.423 11.433 11.825 11.32 11.62 11.362 11.524 11.316 11.595 12.119 11.501 11.214 11.887 12.154 11.854 11.345 11.726 11.694 12.452 11.572 12.052 11.314 11.799 12.686 12.065 12.131 11.895 11.759 11.841 11.757 11.934 12.346 12.22 11.646 11.396 12.053 11.95 11.468 12.088 11.799 11.344 11.618 11.771 12.032 11.377 11.559 11.475 11.339 11.286 11.59 11.294 11.741 12.022 11.6 11.77 11.512 11.758 12.13 11.256 11.838 11.365 11.853 11.603 11.796 11.646 11.817 11.862 11.455 11.896 11.974 12.794 11.862 12.147 12.56 11.267 11.578 11.85 11.333 11.971 11.546 11.878 11.953 11.516 11.772 11.63 11.784 12.069 11.856 12.191 11.455 11.625 11.985 11.784 11.304 11.402 11.783 12.311 11.408 11.759 11.503 11.889 11.367 11.981 11.455 11.328 11.674 11.897 11.878 11.782 12.074 11.875 11.634 11.284 11.971 11.599 11.742 11.572 12.399 11.973 11.888 11.7 12.196 11.733 11.657 12.103 11.751 12.783 11.852 11.575 11.937 11.689 11.619 11.868 11.725 11.509 11.934 11.767 12.054 11.804 12.443 12.422 11.272 11.664 11.463 11.974 11.903 11.757 11.651 11.68 11.594 12.104 11.669 11.437 11.902 11.85 11.729 11.659 12.547 11.42 11.439 11.422 12.18 12.022 12.386 12.062 11.555 11.566 11.785 11.757 12.1 12.426 11.825 11.729 11.703 12.33 11.652 11.973 11.647 11.651 11.342 11.642 11.595 11.328 11.746 11.784 11.806 11.255 11.482 11.946 11.969 11.744 11.559 11.53 11.582 11.406 11.43 12.71 12.102 11.764 11.866 12.085 11.912 12.154 11.561 11.897 11.694 11.61 11.661 11.954 11.236 12.185 12.088 11.749 11.757 11.535 11.535 12.007 11.419 11.296 11.931 11.766 11.597 11.735 12.379 12.114 11.895 11.484 11.752 11.905 12.115 11.568 11.599 11.334 11.83 11.456 11.685 11.47 11.359 11.531 11.606 11.517 12.627 12.284 12.459 11.385 11.415 11.79 11.64 11.898 12.151 11.849 11.523 11.354 11.743 11.68 11.796 11.447 11.496 11.81 11.467 11.752 11.655 11.267 11.597 11.668 11.85 11.689 11.763 11.601 11.502 12.085 11.759 11.48 11.499 11.472 11.577 12.115 11.698 11.49 11.926 11.519 11.611 11.605 11.441 11.204 11.736 11.772 11.235 12.114 11.739 11.31 11.418 11.758 11.7 11.789 11.526 11.442 12.127 11.936 11.637 11.783 11.913 11.423 12.462 11.77 12.045 11.552 11.93 11.634 11.888 11.837 12.163 11.634 11.761 11.743 11.681 11.571 11.749 12.553 12.073 12.204 11.878 11.703 11.59 12.094 12.126 11.94 11.668 11.733 11.457 11.707 11.738 12.035 11.743 11.886 11.685 12.193 11.616 12.132 11.274 11.654 11.868 11.372 12.433 11.749 11.879 11.856 11.991 11.389 11.581 12.189 11.625 12.271 12.541 12.093 11.766 11.715 11.616 11.702 11.79 11.202 11.377 11.668 11.719 11.866 11.937 11.797 11.6 11.667 12.051 12.24 11.215 12.071 11.404 11.732 11.516 11.576 12.024 12.444 11.665 11.877 11.884 12.306 11.579 11.475 12.151 11.388 11.213 11.977 12.977 11.727 11.487 11.666 11.586 11.655 11.936 11.891 11.579 12.381 11.802 11.984 11.35 11.895 12.439 12.843 11.629 11.999 11.269 13.049 11.212 11.786 11.754 11.737 11.676 11.508 11.703 11.558 11.443 11.874 12.591 11.819 11.739 11.222 11.686 11.632 11.72 11.769 11.838 12.458 11.828 11.628 11.791 11.7 11.927 12.353 12.758 12.119 12.005 11.812 11.789 11.809 11.831 11.818 12.202 11.971 11.617 11.537 11.686 11.941 11.642 11.869 11.89 11.742 11.258 11.597 11.377 11.402 11.969 11.802 11.643 11.84 11.618 12.131 12.118 11.12 11.684 11.824 11.517 11.163 12.32 11.427 11.773 12.231 11.997 11.433 11.795 12.112 11.884 11.638 11.25 11.594 11.329 11.335 11.819 11.468 12.198 11.904 12.323 11.655 11.199 11.469 11.579 11.711 11.515 12.069 12.167 11.47 11.949 11.84 11.896 12.064 11.942 11.742 12.018 11.661 11.702 11.836 12.073 11.809 12.171 11.392 11.541 12.261 11.492 11.442 11.448 11.859 11.542 11.553 12.471 12.433 11.982 11.226 11.231 11.907 12.205 11.216 11.016 12.053 11.887 12.301 12.081 11.953 11.742 11.721 12.028 11.694 11.417 11.827 11.438 11.693 11.296 11.639 11.412 12.006 11.426 12.641 11.397 11.495 431.3168541_MZ 3 beta,7 alpha-Dihydroxy-5-cholestenoate None None None None None None 3 beta,7 alpha-Dihydroxy-5-cholestenoate is found in the primary bile acid biosynthesis pathway. 3 beta,7 alpha-Dihydroxy-5-cholestenoate is created from 3 beta-Hydroxy-5-cholestenoate through the action of CYP7B (E1.14.13.100). 3 beta,7 alpha-Dihydroxy-5-cholestenoate is then converted to 7 alpha-Hydroxy-3-oxo-4-cholestenoate by the action of HSD3B7 (EC:1.1.1.181). (3beta,7alpha)-3,7-dihydroxy-Cholest-5-en-26-oate; (3beta,7alpha)-3,7-dihydroxy-Cholest-5-en-26-oic acid; 3 beta,7 alpha-Dihydroxy-5-cholesten-26-oate; 3 beta,7 alpha-Dihydroxy-5-cholesten-26-oic acid; 3,7-Dihydroxy-5-cholestenoate; 3,7-Dihydroxy-5-cholestenoic acid; 3beta,7alpha-Dihydroxy-5-cholesten-26-oate; 3beta,7alpha-Dihydroxy-5-cholesten-26-oic acid None None None 11.965 11.695 12.219 11.602 11.894 11.887 11.713 11.457 11.779 12.277 11.56 11.988 11.566 11.479 11.668 11.425 11.696 12.166 12.224 11.737 11.628 11.517 11.633 12.143 12.22 12.011 11.809 11.719 12.264 12.467 11.961 12.229 11.787 11.958 11.881 11.885 11.702 11.665 11.908 11.702 12.102 11.863 11.724 11.564 11.537 12.112 12.052 12.244 12.134 11.839 11.691 12.162 11.952 12.335 11.814 11.907 11.529 11.366 11.536 11.385 11.511 11.847 11.304 11.652 11.312 11.564 11.367 11.674 11.99 11.607 11.52 12.024 12.002 12.005 11.305 11.886 11.696 12.143 11.643 12.144 11.266 11.911 12.305 12.015 12.126 12.204 11.913 11.849 11.753 11.794 11.953 12.008 11.886 11.524 11.942 11.865 11.655 12.102 11.786 11.64 11.684 11.731 12.04 11.954 11.756 11.609 11.731 11.598 11.715 11.314 11.596 11.841 11.603 11.807 11.194 11.838 11.88 11.426 11.96 11.599 11.975 11.67 11.954 11.729 11.833 11.905 11.567 12.019 12.058 12.586 12.0 12.063 12.242 11.537 11.567 11.846 11.574 12.147 11.865 11.891 11.782 11.72 12.038 11.642 12.023 12.199 12.013 12.216 11.646 11.843 12.216 12.134 11.339 11.482 12.11 12.058 11.731 11.627 11.485 11.919 11.567 11.885 11.482 11.482 11.631 11.932 11.823 11.893 12.181 11.643 11.77 11.378 11.823 11.723 11.625 11.551 12.089 11.875 12.441 12.046 12.076 11.837 11.912 11.898 11.66 12.445 11.983 11.824 11.93 11.896 11.833 12.01 11.778 11.769 12.203 11.879 12.098 11.852 12.054 12.457 11.506 11.724 11.661 11.976 12.308 12.014 11.775 11.809 11.774 12.113 11.937 11.62 12.014 11.774 11.771 11.657 12.299 11.281 11.639 11.451 12.021 11.846 11.929 11.867 11.559 11.658 11.949 12.024 12.029 12.594 11.834 12.126 11.521 12.237 11.644 12.028 11.791 11.729 11.37 11.845 11.786 11.547 11.758 11.802 11.876 11.522 11.825 12.374 12.103 11.622 11.615 11.699 11.809 11.478 11.484 12.338 12.257 11.894 11.99 12.323 11.825 12.157 11.544 12.069 11.856 11.526 11.729 11.951 11.261 11.916 11.964 11.621 11.416 11.526 11.597 12.054 11.529 11.463 11.808 12.014 11.731 11.972 12.548 11.812 11.863 11.687 11.852 11.745 12.09 11.589 11.539 11.503 12.168 11.578 11.572 11.51 11.742 11.864 11.859 11.668 12.428 12.48 12.652 11.47 11.514 11.961 11.529 11.983 12.01 11.846 11.601 11.316 11.954 11.619 12.349 11.766 11.928 11.909 11.736 12.068 11.928 11.476 11.637 11.904 12.073 11.937 11.726 11.715 11.765 11.965 11.748 11.505 11.79 11.727 11.627 12.118 11.819 11.77 11.786 11.53 11.67 11.512 11.7 11.343 11.588 11.943 11.43 11.956 11.729 11.329 11.618 11.901 11.868 11.996 11.623 11.807 11.88 12.205 12.01 12.02 11.936 11.931 12.242 11.751 12.045 11.91 11.773 11.613 11.918 11.824 11.741 11.697 11.991 11.808 11.593 11.749 11.66 12.335 11.945 11.921 11.91 11.759 11.717 12.163 12.413 11.994 11.581 11.91 11.639 11.977 11.731 12.327 11.737 11.983 11.484 12.154 11.607 12.145 11.377 11.733 11.914 11.608 12.366 11.828 12.078 11.726 12.073 11.691 11.777 12.086 11.673 11.837 12.464 12.099 11.723 11.655 11.778 11.705 12.086 11.345 11.588 11.813 11.734 12.064 11.841 11.964 11.72 11.947 11.989 12.213 11.487 12.069 11.772 11.935 11.782 12.045 12.029 12.21 11.779 11.915 11.996 12.395 11.673 11.791 11.869 11.729 11.5 11.932 12.514 11.948 11.721 11.659 11.924 11.768 12.087 12.003 11.485 12.265 11.918 11.861 11.411 11.869 12.18 12.787 11.615 11.942 11.424 12.295 11.205 11.787 12.017 11.889 11.684 11.692 11.837 11.58 11.524 11.697 12.206 11.845 11.55 11.597 11.793 11.546 11.786 11.771 11.789 12.27 11.592 11.638 11.897 12.227 11.942 12.263 12.481 12.296 11.989 11.774 11.703 11.574 11.889 12.089 12.121 12.148 11.523 11.75 11.597 11.867 11.534 11.728 11.693 11.594 11.392 11.985 11.629 11.456 12.198 12.065 11.802 11.835 11.858 11.915 12.096 11.47 11.828 11.896 11.726 11.395 12.129 11.705 11.644 12.547 11.869 11.35 11.63 11.968 11.76 11.822 11.627 11.819 11.341 11.476 11.997 11.49 11.946 11.754 12.065 11.507 11.607 11.327 11.714 11.86 11.636 11.986 12.168 11.404 12.077 12.136 11.827 11.987 11.681 11.585 11.907 11.772 11.689 11.973 12.028 11.536 12.062 11.452 11.893 12.182 11.647 11.616 11.628 11.781 11.414 11.713 12.258 12.296 11.995 11.276 11.344 11.717 12.143 11.452 11.212 11.823 11.65 12.203 12.055 11.717 11.654 11.506 11.845 12.002 11.514 11.801 11.648 11.516 11.443 11.419 11.389 11.752 11.645 12.321 11.39 11.357 433.2378993_MZ LysoPhosphatidylcholine with formula C21H39O7P Un 1.0 None None None None LPA(0:0/18:2(9Z,12Z)) is a lysophosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. Lysophosphatidic acids can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. Fatty acids containing 16 and 18 carbons are the most common. Lysophosphatidic acid is the simplest possible glycerophospholipid. It is the biosynthetic precursor of phosphatidic acid. Although it is present at very low levels only in animal tissues, it is extremely important biologically, influencing many biochemical processes. In particular, lysophosphatidic acid is an intercellular lipid mediator with growth factor-like activities, and is rapidly produced and released from activated platelets to influence target cells. 1-Palmitoyl lysophosphatidic acid is the major component of lysophosphatidic acid (LPA) in plasma, and is in a reduced ratio in individuals with gynecological cancers (PMID 11585410). LPA is a pluripotent lipid mediator controlling growth, motility, and differentiation, that has a strong influence on the chemotaxis and ultrastructure of human neutrophils (PMID 7416233). In serum and plasma, LPA is mainly converted from lysophospholipids, whereas in platelets and some cancer cells it is converted from phosphatidic acid. In each pathway, at least two phospholipase activities are required: phospholipase A1 (PLA1)/PLA2 plus lysophospholipase D (lysoPLD) activities are involved in the first pathway and phospholipase D (PLD) plus PLA1/PLA2 activities are involved in the second pathway. (PMID 15271293). C21H39O7P None None None 13.231 13.163 12.814 12.479 12.73 12.979 12.736 13.825 12.444 13.005 12.576 12.6 11.95 12.229 12.278 12.723 12.631 12.979 13.031 12.314 12.776 12.947 13.128 12.031 12.335 12.02 13.731 12.331 12.327 12.844 12.325 12.541 12.715 12.762 12.728 13.129 12.823 12.056 12.302 12.649 12.446 13.378 12.432 12.44 12.225 12.286 14.22 12.585 12.313 12.928 12.688 12.574 12.394 12.147 13.458 12.756 12.743 12.991 12.375 12.345 12.743 12.497 12.692 12.419 12.268 12.654 12.999 12.507 12.291 12.898 12.915 12.693 12.401 13.208 12.155 12.791 13.418 12.979 13.506 12.923 12.134 12.169 12.58 12.276 12.931 13.184 12.605 13.204 13.014 13.096 12.295 12.354 12.94 12.743 12.899 12.523 12.764 12.747 12.439 12.838 11.95 12.007 12.672 12.924 12.444 12.866 12.788 12.846 12.614 12.537 12.521 11.943 12.925 13.024 12.455 13.338 12.477 12.627 13.143 12.529 12.719 12.553 12.581 12.117 12.309 13.418 13.027 12.517 12.608 12.711 12.542 12.399 12.494 12.213 12.614 12.488 12.957 13.26 12.739 13.25 12.505 12.25 12.947 12.417 12.745 12.652 13.259 12.373 12.645 13.078 12.515 13.081 13.189 12.204 12.494 12.831 12.439 13.048 12.671 12.589 12.926 12.488 12.666 13.517 12.862 12.219 13.97 13.122 13.432 12.982 12.753 12.552 12.276 12.411 12.064 12.694 13.22 12.465 12.897 12.272 12.552 12.647 12.771 12.655 12.264 12.102 12.854 12.474 12.369 12.551 12.118 12.419 12.312 12.312 12.874 12.571 12.412 12.536 12.221 12.899 12.304 12.987 13.45 12.109 12.072 12.784 11.979 12.664 12.021 13.098 12.113 12.478 13.923 12.214 12.53 12.691 12.382 11.923 12.194 12.586 12.532 12.407 12.879 12.924 13.207 12.45 12.744 12.731 12.265 12.624 13.469 12.803 12.628 13.357 13.073 13.024 13.169 13.066 12.98 12.276 12.896 13.157 13.035 13.421 12.876 12.415 13.209 13.885 13.595 12.414 13.23 13.127 12.269 12.214 12.447 12.473 13.068 12.785 13.031 12.779 12.586 13.095 13.549 12.799 12.804 13.066 12.571 12.646 12.066 12.084 13.556 12.36 12.787 12.603 12.614 13.704 12.333 12.139 12.371 12.692 12.151 12.481 13.026 12.425 12.485 12.101 12.647 12.184 12.801 12.386 12.54 12.35 13.083 12.798 12.948 12.474 12.428 11.636 12.19 12.049 13.194 12.739 12.687 12.804 12.278 12.667 12.728 12.676 12.486 12.519 11.99 12.599 12.643 12.21 12.789 12.375 12.386 12.929 12.404 12.378 12.714 12.323 12.928 12.873 13.066 13.229 12.814 12.881 12.604 14.663 12.624 12.056 12.794 12.376 12.768 13.017 13.071 12.267 13.03 12.073 12.439 13.0 13.755 12.348 11.744 12.117 12.159 12.042 12.255 12.488 12.635 13.172 13.173 12.543 12.879 12.61 12.134 12.488 12.577 12.481 12.512 12.892 13.006 12.46 12.235 12.789 12.563 12.561 12.509 13.214 12.134 12.829 13.53 12.043 12.174 12.813 12.511 12.531 12.242 12.47 13.229 12.214 12.728 12.477 13.285 12.534 12.46 12.791 13.248 13.145 12.856 13.515 12.254 13.811 13.553 12.94 11.472 13.251 12.163 12.218 12.837 12.376 13.543 12.733 13.406 12.889 12.578 12.666 12.88 11.95 12.495 12.812 13.273 12.299 12.69 12.576 12.352 12.734 13.216 12.432 12.669 13.146 12.912 13.544 13.063 13.509 13.18 13.195 12.646 13.407 12.727 13.082 12.482 12.508 12.321 12.638 13.506 14.72 12.855 12.915 12.29 12.797 12.728 12.82 13.584 12.825 12.484 12.492 12.73 12.75 12.78 12.669 12.618 12.315 12.696 12.448 12.295 12.494 12.709 12.649 12.233 12.301 13.636 12.444 12.084 12.052 13.037 11.483 12.372 12.222 12.805 13.254 12.968 12.587 13.078 12.115 12.866 13.013 12.589 12.382 12.042 12.57 12.048 13.011 12.661 12.847 12.702 13.142 12.895 12.165 13.206 13.22 13.272 12.929 13.244 12.393 12.392 12.407 13.237 12.359 13.231 13.179 12.768 13.117 11.97 12.716 12.186 12.912 12.566 12.729 12.021 12.065 11.965 13.031 12.43 12.26 13.405 13.146 13.15 13.104 12.409 12.743 12.897 12.274 12.385 13.341 12.952 12.618 13.04 13.216 12.468 12.995 12.88 12.23 12.21 12.534 12.139 13.058 13.027 13.168 12.869 13.051 13.279 12.392 12.694 12.032 12.953 12.345 12.913 12.384 12.828 13.122 12.901 12.456 12.244 12.163 12.086 13.095 12.218 12.389 12.412 12.262 12.794 12.301 12.384 11.805 13.055 13.106 12.664 12.777 12.15 12.949 12.399 12.686 13.298 12.996 12.545 12.454 12.14 13.047 12.588 12.539 12.733 12.642 12.968 12.029 12.142 13.278 12.575 12.919 12.644 12.059 11.884 12.402 12.658 12.601 12.916 12.565 12.628 12.462 12.512 13.013 12.49 12.506 12.419 13.673 13.027 12.017 433.3312290_MZ 3a_7a_12a-Trihydroxy-5b-cholestan-26-al Un 1.0 None None None None 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al is an intermediate in bile acid biosynthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a,7a,12a-trihydroxy-5b-cholestane-27-al is an enzymatically generated intermediate in the oxidation process of 5b-cholestane-3a,7a,12a,27-tetrol into 3a,7a,12a-trihydroxy-5b-cholestanoic acid in liver mitochondria. Mitochondrial sterol 27-hydroxylase (EC 1.14.13.60) appears to perform multiple monooxygenations in this conversion. (PMID: 8496170). C27H46O4, 3a_7a-Dihydroxycoprostanic acid None None None 12.275 13.454 12.327 11.826 12.952 12.462 12.555 11.945 12.103 14.365 12.488 12.412 11.729 11.814 12.492 11.741 11.699 12.394 12.345 11.924 11.961 11.991 12.01 12.115 12.425 12.194 12.131 11.771 13.449 12.424 11.992 12.12 12.128 11.967 12.017 12.246 11.98 11.945 12.267 11.94 12.15 12.143 11.972 11.915 11.739 12.019 12.951 12.196 12.061 11.921 11.81 12.427 12.198 12.372 12.107 12.927 11.891 11.754 12.164 12.125 12.036 12.228 11.683 12.001 11.945 11.906 11.686 12.264 12.161 12.028 12.127 12.031 11.82 12.329 11.553 11.879 12.049 12.083 12.157 12.305 11.586 12.005 12.277 12.061 12.174 12.459 12.128 11.226 12.091 12.823 12.335 12.1 12.092 12.96 12.638 11.97 12.074 12.06 12.163 12.117 12.703 11.923 12.471 13.141 11.841 12.469 12.297 12.208 12.096 11.83 12.01 11.675 11.866 11.969 11.672 11.81 12.172 12.121 12.811 11.951 12.939 11.939 12.178 12.018 12.076 11.822 11.926 12.042 12.16 12.334 11.956 12.296 12.118 11.601 12.157 12.309 12.106 11.801 11.801 12.276 12.248 11.955 12.327 12.254 12.411 12.342 12.997 12.047 12.045 12.248 12.52 13.339 12.087 12.045 12.666 12.45 12.383 13.189 11.732 11.912 12.167 12.137 12.557 11.79 12.655 11.994 11.77 12.108 12.371 12.072 12.872 11.859 12.284 12.265 11.775 11.694 12.131 11.15 12.949 12.08 12.191 12.122 12.097 12.16 11.908 11.895 12.18 12.686 12.103 12.192 11.925 11.984 12.174 12.721 12.445 12.098 12.454 12.763 12.104 12.817 11.702 11.78 12.145 12.202 12.385 12.805 11.937 12.4 12.008 12.795 11.84 11.868 12.464 11.933 12.053 11.868 12.22 11.577 11.809 11.947 12.05 12.115 12.862 12.898 11.953 11.691 11.699 11.663 12.546 12.744 12.662 12.19 11.942 12.341 11.9 12.17 12.419 11.834 12.209 12.203 13.117 13.359 12.169 12.116 12.235 11.779 12.252 12.638 12.444 12.62 12.009 12.022 11.874 11.783 11.964 12.456 12.649 12.053 12.189 13.554 12.087 12.355 13.051 12.266 12.269 12.167 11.892 11.991 11.576 12.122 12.047 11.743 11.691 11.839 11.702 12.293 11.846 12.215 12.019 12.622 11.994 12.364 12.77 12.026 12.092 11.893 12.259 11.811 12.322 12.031 11.752 11.701 12.475 11.856 11.893 12.299 12.037 11.913 11.971 11.888 12.501 12.81 12.8 11.564 11.695 12.363 11.872 12.515 12.007 11.963 11.953 11.632 12.083 12.047 12.26 11.964 11.955 12.485 11.971 12.08 12.32 11.957 12.2 12.007 12.315 12.033 11.968 12.041 12.266 12.565 12.196 11.817 12.11 11.93 12.124 12.145 12.062 11.921 12.111 12.123 12.068 13.169 13.174 11.569 11.669 12.323 12.455 12.127 11.982 11.844 12.201 12.361 12.473 12.284 12.099 12.243 12.268 12.604 12.363 12.236 12.05 12.064 12.584 12.909 12.347 12.038 11.962 11.987 12.246 12.339 11.781 12.25 12.298 12.009 11.763 12.043 11.87 12.073 12.025 12.068 12.114 12.009 12.13 12.341 12.733 12.265 11.61 12.102 11.965 12.507 12.713 12.893 11.931 12.376 12.033 12.594 11.539 12.394 11.817 12.0 12.456 11.984 13.425 12.724 12.831 12.502 12.528 12.946 12.596 11.942 11.935 12.063 13.188 12.211 11.967 12.153 12.042 12.107 12.398 11.882 12.066 12.148 11.872 13.772 11.889 13.253 12.138 12.036 12.036 12.458 11.876 12.535 12.067 12.301 12.212 12.122 12.457 12.955 11.918 12.159 12.24 12.522 12.209 11.974 12.09 12.286 11.872 12.145 12.366 12.258 11.797 11.973 12.112 12.389 12.296 12.466 11.723 12.104 12.14 12.07 11.851 12.027 12.744 12.853 11.746 11.96 11.676 11.282 12.062 12.207 12.101 12.068 12.228 12.137 11.974 11.807 11.088 11.924 12.106 11.833 11.889 11.751 12.012 12.146 12.162 12.306 12.079 13.511 12.058 12.184 12.314 12.458 12.202 12.302 13.06 12.335 12.156 12.239 12.469 12.145 11.963 12.93 12.26 12.473 11.737 12.13 11.747 12.089 11.902 12.383 12.27 11.686 11.457 12.044 11.78 11.521 12.31 12.07 11.996 12.094 11.868 12.076 12.182 12.165 11.964 12.141 11.937 11.653 12.468 12.102 11.776 12.299 11.965 11.907 11.873 12.046 12.191 12.027 11.946 12.203 11.528 11.764 12.631 11.78 12.189 11.785 12.128 12.268 11.938 11.597 12.197 12.911 11.974 11.941 12.156 11.835 12.4 12.295 12.526 12.227 11.763 11.88 11.883 12.448 12.256 11.973 12.032 11.837 12.031 11.847 11.899 13.161 11.853 12.26 12.138 12.488 11.835 12.661 12.297 12.089 11.752 12.394 11.938 12.364 12.39 11.894 12.067 11.845 11.863 12.155 12.191 11.951 11.865 11.606 11.918 12.472 11.868 12.034 11.885 11.738 11.799 11.835 11.536 11.842 12.635 12.314 11.916 11.787 435.2494479_MZ DHAP(18:0) Un 1.0 None None None None DHAP(18:0) is the octadecanoyl derivative of dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by octadecanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Octadecyl-glycerone-3-phosphate is an intermediate in Ether lipid metabolism. DHAP(18:0) or 1-Octadecanoyl-glycerone-3-phosphate is the precursor to 1-Octadecyl-glycerone-3-phosphate DHAP(18:0e) which is generated via alkylglycerone phosphate synthase (EC: 2.5.1.26). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked 'bilayers'. (Wikipedia) C21H41O7P, Lysophosphatidic acid with formula C21H41O7P None None None 13.936 13.815 13.876 12.955 13.044 14.158 13.803 13.884 13.656 13.369 13.293 13.667 12.929 13.016 12.69 13.186 13.399 13.832 13.991 13.093 13.459 13.565 13.877 13.641 13.695 13.368 13.766 12.52 13.576 13.903 13.22 13.712 13.574 13.693 13.864 14.112 13.745 12.911 13.493 13.26 13.731 14.118 13.455 13.133 13.002 13.631 14.163 13.65 13.317 13.311 13.429 13.292 13.398 13.553 14.014 13.569 13.496 13.568 13.295 13.319 13.027 13.385 13.072 13.54 12.844 13.531 13.272 13.27 13.617 13.463 13.681 13.638 13.544 13.965 12.668 13.615 14.006 14.401 14.076 13.92 12.735 12.712 13.699 13.417 13.944 13.829 13.377 13.989 13.66 13.59 13.645 13.672 13.576 13.358 13.337 13.778 13.624 13.852 13.517 13.606 12.55 13.338 13.612 13.683 13.882 13.582 13.248 13.817 13.732 13.709 13.39 12.943 13.669 13.575 12.829 13.73 13.67 13.553 14.078 13.055 14.078 13.899 13.641 13.275 13.347 12.486 12.525 13.096 13.458 14.166 13.618 13.375 13.99 13.11 13.354 13.386 13.48 13.222 12.486 13.999 13.419 13.047 13.978 12.994 13.832 13.743 13.137 13.663 13.616 13.875 13.095 13.49 13.812 13.012 13.919 14.149 13.219 13.787 13.342 13.084 13.644 13.294 13.117 13.835 13.415 13.574 13.589 13.87 14.196 13.991 13.709 13.394 13.349 13.714 12.868 13.188 14.058 13.622 13.578 13.433 13.799 13.625 13.496 13.338 13.352 13.022 13.738 13.465 13.482 13.552 13.4 13.755 13.08 12.685 13.809 13.619 13.672 13.314 13.283 14.026 13.755 13.796 13.731 13.486 13.652 13.923 13.296 13.471 13.396 14.022 13.45 13.439 14.091 13.428 13.299 13.654 13.68 13.094 13.07 13.343 12.5 12.375 13.653 13.661 13.505 13.263 13.154 13.073 13.669 14.223 13.578 13.572 13.179 14.139 14.054 13.55 13.671 13.819 13.215 12.873 13.401 13.216 13.603 13.727 13.365 12.823 13.914 14.077 13.767 13.706 13.802 14.033 13.231 12.71 12.717 13.761 13.954 13.625 13.754 13.482 13.755 13.887 13.975 14.136 13.945 13.915 13.331 13.236 12.377 13.383 13.873 13.316 13.4 13.381 13.05 14.259 13.701 12.493 13.465 13.716 13.165 13.315 13.81 13.422 13.52 12.885 13.759 13.177 13.817 13.28 13.243 13.125 13.972 13.309 13.616 13.021 13.464 12.291 12.965 13.384 13.583 13.405 13.244 13.592 12.805 13.461 13.622 13.264 13.746 13.666 12.579 12.95 13.518 13.242 13.619 13.342 13.361 13.718 13.46 13.093 14.052 13.292 13.658 13.647 13.954 13.956 13.691 13.706 13.86 13.621 13.097 12.745 13.935 13.319 13.116 14.095 13.793 13.464 13.498 12.68 13.129 13.486 13.893 12.913 12.469 13.285 12.921 13.283 13.21 12.948 13.524 14.05 13.733 13.383 13.889 13.545 13.157 13.775 13.036 12.951 13.483 13.813 13.926 12.852 13.371 13.763 13.578 13.597 13.635 14.032 13.375 13.904 13.863 13.04 13.083 13.913 13.217 13.731 13.428 13.43 13.932 13.801 13.587 13.688 13.856 13.344 13.445 13.518 13.782 13.803 13.535 13.731 13.335 14.396 14.027 14.34 12.728 13.612 13.296 13.204 13.916 13.316 14.337 13.641 14.261 13.653 13.731 13.385 13.83 13.285 13.369 13.666 14.164 13.203 13.213 13.452 13.517 13.436 13.634 13.257 13.358 13.937 13.764 13.643 13.692 13.295 13.909 14.004 13.767 13.986 13.696 14.205 13.24 13.491 13.324 13.313 13.93 14.036 13.613 13.677 12.868 13.932 13.595 13.718 13.827 13.875 13.464 13.089 13.94 13.858 13.686 13.247 13.486 13.096 13.37 13.412 13.112 13.442 13.374 13.553 13.049 13.688 14.343 14.118 12.855 13.171 13.661 12.256 13.028 13.554 13.836 13.941 13.876 13.509 13.854 13.182 13.966 13.64 13.731 13.519 13.445 13.606 13.412 13.709 13.675 13.992 13.335 14.076 13.529 13.305 14.028 13.633 13.836 14.029 14.016 13.679 13.768 13.663 13.679 13.326 13.775 13.617 13.609 14.256 13.138 13.596 13.291 14.085 13.351 13.521 12.695 12.799 12.296 13.638 13.002 12.599 13.968 13.893 13.685 13.571 13.164 13.651 13.592 13.013 13.389 14.223 13.817 13.27 14.035 13.963 13.43 13.722 13.754 13.005 13.011 13.55 12.954 14.007 13.944 14.17 13.238 13.592 13.811 12.929 13.26 12.819 13.803 12.986 13.426 12.91 13.24 13.512 13.612 13.386 13.548 12.9 13.129 13.662 13.44 13.519 13.478 13.355 13.716 13.489 13.507 12.703 13.698 13.85 13.632 13.398 12.084 13.817 13.122 13.853 13.647 13.693 12.688 13.185 13.7 14.018 13.354 13.342 13.481 13.218 14.046 12.552 12.962 13.984 12.898 14.023 13.783 13.123 12.576 13.104 13.432 13.336 13.553 13.927 13.693 13.384 13.442 13.789 13.02 13.213 12.839 14.254 13.589 13.114 437.2672530_MZ LPA(0:0/18:0) Un 1.0 None None None None C21H43O7P None None None 13.721 13.17 13.496 12.151 12.517 13.945 13.333 13.001 12.997 12.714 12.84 13.195 12.52 12.463 12.101 12.502 13.007 13.404 13.367 12.821 12.676 12.82 13.12 13.136 13.205 12.781 13.485 11.826 13.252 13.22 12.754 13.178 13.195 13.288 13.254 13.844 13.509 12.057 12.91 12.397 13.683 13.418 12.895 12.368 12.75 13.097 13.421 13.171 12.786 12.8 12.788 13.048 13.256 13.176 13.295 12.766 12.827 12.843 12.693 12.737 12.035 12.341 12.502 12.956 12.092 13.677 12.903 12.393 13.418 13.132 13.008 13.387 13.236 13.544 12.474 13.628 13.758 14.041 12.947 13.368 12.265 12.554 13.904 13.492 13.726 13.345 12.789 13.242 13.519 12.867 12.741 13.328 12.886 12.882 12.42 13.247 13.028 13.43 12.944 13.003 11.955 12.9 12.695 12.878 13.492 13.235 12.726 13.164 13.471 13.417 12.919 12.521 13.574 13.279 12.368 12.994 13.93 13.584 13.604 12.159 13.698 13.427 12.934 13.023 13.305 11.661 12.035 13.725 13.15 14.24 13.531 12.991 14.113 12.821 13.108 13.252 12.49 14.225 12.206 13.75 12.898 12.203 13.064 12.203 13.314 13.319 12.356 13.171 13.345 13.438 12.768 12.807 12.981 12.419 13.49 13.607 12.607 12.92 13.341 13.063 13.49 12.638 12.556 13.198 12.516 13.31 13.027 13.634 14.218 13.206 13.007 12.646 12.727 13.446 12.548 12.602 13.747 13.092 12.608 13.271 14.022 13.322 13.182 13.237 12.776 12.378 13.441 12.761 13.049 13.183 13.089 13.341 12.491 12.306 13.098 12.839 13.39 12.478 12.639 13.566 13.108 13.1 12.952 13.135 12.951 12.915 12.693 12.631 13.188 13.404 12.902 12.444 13.006 12.959 12.737 13.234 13.479 12.927 12.496 12.688 11.654 11.405 12.934 12.898 12.913 12.542 13.858 13.743 13.436 14.2 12.987 13.671 12.726 13.796 13.794 13.05 13.346 13.543 12.846 12.299 13.381 12.476 13.043 13.187 13.113 12.266 13.244 12.704 12.714 13.332 13.255 13.375 12.458 11.952 12.019 13.431 13.774 13.901 13.261 13.167 13.274 13.694 12.707 14.079 13.585 13.02 12.676 12.831 11.862 12.829 13.292 12.654 13.008 13.055 12.619 14.418 12.806 11.823 12.947 13.099 12.705 12.885 13.274 12.888 12.917 12.187 13.049 12.71 13.318 13.638 12.884 12.652 13.266 12.864 13.249 12.702 13.455 11.637 12.522 12.721 13.643 13.325 13.06 13.23 12.501 13.004 12.761 12.865 13.49 13.308 12.272 12.341 13.362 12.856 12.78 12.723 12.883 13.335 13.012 12.337 13.822 12.905 13.005 13.28 13.563 13.797 13.842 13.017 13.311 13.151 12.606 12.345 14.043 12.909 12.137 13.379 12.274 14.172 13.376 12.171 12.826 13.227 13.466 12.756 12.169 13.007 12.597 12.832 12.49 12.569 13.066 13.623 13.505 12.844 13.913 13.493 12.658 13.44 12.572 12.44 13.162 13.184 13.419 12.512 13.293 13.614 13.191 13.181 13.204 13.261 13.36 13.093 12.905 12.307 12.354 14.241 13.276 12.928 12.742 12.977 13.562 13.921 12.809 13.247 12.922 13.436 12.966 13.067 13.357 13.583 12.981 13.642 12.61 13.214 13.481 13.758 12.012 13.113 12.863 12.789 13.523 12.664 13.613 13.038 13.791 13.043 13.09 12.471 13.152 12.75 15.637 13.33 13.756 12.794 12.505 12.873 13.136 12.372 12.824 12.948 12.96 13.98 13.378 13.352 13.087 12.496 13.457 13.567 13.526 13.548 13.215 14.016 12.707 13.143 13.063 12.956 13.365 13.027 12.656 12.676 12.391 13.629 13.238 13.388 13.438 13.492 13.033 12.728 14.03 13.445 13.322 13.339 13.01 12.514 12.846 14.14 12.275 12.953 12.779 12.843 12.142 13.423 14.045 13.678 12.602 12.665 13.245 11.935 12.539 13.619 12.955 13.103 13.557 12.877 13.221 12.385 13.306 13.119 13.309 13.269 13.125 13.318 12.936 13.096 13.012 13.335 12.59 13.481 12.655 12.475 13.377 13.804 13.736 13.871 13.503 12.52 13.107 12.995 13.005 12.969 13.458 13.473 13.383 13.453 12.743 12.985 12.766 13.139 13.061 13.19 12.313 12.078 11.702 13.072 12.451 12.137 13.716 13.536 13.191 13.018 13.078 13.265 13.385 12.537 12.725 13.691 13.318 12.695 13.497 13.373 12.769 14.192 13.45 12.635 12.65 13.027 12.37 13.613 13.536 13.726 12.354 13.037 13.12 12.486 12.776 12.584 13.291 12.944 13.36 12.734 12.992 13.284 12.891 13.098 13.049 12.822 12.461 13.488 13.096 13.287 12.935 12.993 13.383 12.768 13.305 12.346 14.739 13.199 12.997 12.766 11.603 13.409 12.522 13.216 12.769 13.007 12.02 12.301 13.015 13.49 12.69 12.219 12.758 12.551 13.337 12.003 12.145 13.381 12.036 13.449 13.022 12.42 11.889 12.236 12.763 12.662 12.49 13.195 12.873 12.366 12.693 13.135 12.545 13.233 12.503 14.065 12.729 12.452 440.1499424_MZ Folic acid Un 1.0 None None None None Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. C19H19N7O6 None None None 10.648 10.736 10.86 10.693 10.569 10.559 10.693 10.94 10.429 10.492 10.682 10.607 11.244 10.694 10.684 11.176 10.941 10.864 11.004 10.757 10.765 10.92 10.55 11.278 10.751 10.925 11.036 10.586 10.68 10.893 10.662 10.775 10.773 10.901 10.688 10.964 11.03 10.543 10.658 10.647 10.405 10.844 10.715 10.654 11.558 11.094 10.726 11.255 10.668 10.94 10.916 11.053 11.422 10.59 10.747 10.845 10.363 11.091 10.548 10.264 10.569 10.586 10.704 10.839 10.622 10.439 10.849 10.786 10.956 10.709 10.284 10.64 10.748 10.499 11.047 10.7 10.833 10.824 10.318 11.015 10.973 10.898 11.358 11.351 10.77 10.926 10.881 10.915 10.888 10.95 10.978 11.14 10.852 11.083 10.567 11.041 10.553 10.899 10.685 10.834 10.483 11.006 11.024 10.656 11.041 10.482 10.785 10.803 10.896 11.18 10.965 10.902 10.916 11.18 10.903 10.743 10.843 10.371 10.647 10.713 10.851 11.036 10.514 11.167 11.28 11.98 11.707 10.937 10.919 11.118 11.038 10.966 11.427 10.763 10.393 10.883 10.271 11.3 11.274 10.967 10.84 10.497 10.84 10.888 11.028 10.766 10.517 11.156 11.12 11.054 10.548 10.537 10.318 10.386 10.332 10.712 10.3 11.17 10.892 10.905 10.744 10.758 10.895 10.647 10.813 10.675 11.142 10.714 10.584 10.668 10.718 10.843 10.574 10.654 10.739 11.114 10.997 11.062 10.832 10.518 10.647 10.752 10.94 10.561 10.618 10.926 11.281 10.874 10.567 10.667 11.256 11.126 10.887 10.76 10.621 10.616 11.166 10.768 10.763 10.491 10.942 10.772 10.907 10.944 10.686 10.559 11.081 10.746 11.044 10.837 11.25 10.824 10.591 10.983 10.655 11.036 11.127 10.935 10.859 10.296 12.135 11.967 10.867 10.477 10.146 10.748 11.516 11.418 10.899 11.147 10.523 10.617 11.215 10.715 10.821 10.475 10.552 10.728 10.718 10.415 10.709 10.909 10.798 10.892 10.69 10.822 10.991 10.599 10.08 10.528 10.53 10.986 10.535 10.964 10.704 10.963 10.823 10.634 10.712 10.743 10.811 10.666 10.267 10.816 10.593 10.382 10.591 11.184 10.678 10.978 10.673 10.808 11.151 10.923 10.833 10.552 10.345 11.197 10.579 10.7 10.786 10.476 10.803 10.749 10.974 10.746 10.496 10.88 10.772 10.821 11.023 10.903 10.57 10.89 10.825 10.962 10.676 10.888 10.746 10.798 11.342 10.807 10.533 10.979 11.053 10.744 10.87 10.886 10.711 10.895 10.424 10.985 10.551 11.092 10.854 10.508 10.692 10.58 10.938 10.352 10.628 10.652 10.819 10.821 10.771 10.867 10.998 10.636 10.171 11.101 10.573 11.446 10.714 10.729 10.431 10.816 10.798 10.763 10.852 10.969 10.453 10.745 10.579 10.873 11.084 10.733 10.66 10.759 10.94 10.695 10.815 10.656 10.715 10.901 10.796 10.594 10.713 10.624 10.725 10.864 11.214 11.042 10.934 10.796 11.206 10.77 10.905 10.311 10.696 10.855 11.217 10.28 10.673 10.805 10.764 10.654 10.553 11.122 10.707 11.033 10.83 10.75 10.324 10.805 10.48 10.258 11.086 10.918 10.554 10.527 10.641 10.609 10.922 10.797 11.075 10.763 11.136 10.775 10.973 11.034 10.854 10.696 10.921 10.662 10.571 10.563 10.793 10.535 10.393 10.957 12.285 10.88 10.541 10.994 10.809 10.964 11.193 10.856 10.682 10.729 10.409 10.669 10.686 10.678 10.848 10.734 10.78 10.677 10.459 10.773 10.809 10.682 10.759 10.891 10.87 10.82 10.702 10.639 10.766 10.381 10.904 10.908 10.524 10.628 11.053 10.65 10.629 10.923 11.493 10.531 10.937 10.885 10.596 10.619 10.829 11.14 10.67 11.062 10.734 10.93 10.94 10.9 10.685 10.932 11.096 10.966 10.885 11.655 11.088 10.548 10.729 10.241 10.975 10.381 10.534 10.683 11.027 10.746 11.274 11.016 10.952 10.781 11.087 10.269 10.319 10.526 10.936 10.578 10.727 10.55 10.983 10.679 10.793 11.055 10.818 10.516 10.76 10.305 10.508 10.882 10.898 10.77 10.764 10.586 10.742 10.581 10.955 11.05 10.741 10.589 10.739 10.569 10.56 10.634 10.811 10.821 10.779 10.934 10.569 10.637 11.093 10.672 10.867 10.812 10.781 10.719 11.08 10.702 10.707 10.802 11.153 10.741 10.925 11.002 10.74 10.86 10.795 10.838 10.765 11.001 10.721 11.079 10.599 10.975 10.95 11.048 10.879 10.917 10.77 11.296 10.693 10.798 10.908 10.794 10.894 11.104 10.547 10.843 11.047 10.925 10.924 10.58 11.074 10.667 10.889 11.055 12.322 10.731 10.878 10.559 10.748 10.896 11.034 10.423 10.518 10.397 10.688 10.418 11.227 10.834 10.601 10.439 10.563 10.844 10.934 10.667 10.766 10.496 10.398 10.416 10.886 10.968 10.832 10.77 10.652 10.486 10.52 10.97 11.055 10.909 10.893 10.651 10.877 10.909 10.99 10.736 10.834 10.665 445.0529000_MZ CDP-Ethanolamine Un 1.0 None None None None Cytidine is a molecule (known as a nucleoside) that is formed when cytosine is attached to a ribose ring (also known as a ribofuranose) via a beta-N1-glycosidic bond. C11H20N4O11P2 None None None 14.315 13.04 12.657 13.855 12.981 13.868 13.58 13.215 13.969 13.599 12.891 13.129 13.418 13.276 13.28 13.576 13.779 13.703 13.193 13.471 13.931 14.263 14.261 14.072 13.185 13.071 13.884 13.793 13.317 13.406 12.988 12.823 14.15 13.502 13.029 13.651 13.079 14.213 14.293 13.514 14.169 13.615 13.294 13.033 13.084 13.209 13.798 14.487 14.075 14.008 13.087 14.943 13.126 13.541 13.797 13.322 14.312 12.889 12.915 12.898 13.979 13.604 14.075 13.076 13.078 14.175 14.038 13.729 13.278 13.119 14.485 13.499 13.997 13.232 14.367 13.595 12.925 13.359 14.149 13.714 14.043 14.234 14.026 14.281 13.949 13.814 14.133 13.704 13.934 13.6 13.813 13.671 13.488 13.013 13.475 13.966 13.654 13.385 13.764 13.803 13.506 14.036 13.785 13.389 14.09 13.082 14.222 13.906 13.563 14.002 13.334 13.044 14.1 13.952 13.944 13.931 13.614 13.646 13.789 13.079 13.886 13.869 13.158 13.013 13.147 12.526 12.108 12.613 12.776 14.041 13.926 13.828 13.825 14.15 14.007 13.811 13.296 12.124 11.971 13.291 12.507 12.89 14.208 13.504 13.722 14.389 13.971 13.551 12.774 14.308 13.717 13.644 13.256 13.449 14.017 14.07 13.701 13.647 14.166 13.823 13.489 13.531 13.319 13.312 13.743 14.177 13.968 13.891 13.721 13.164 13.898 13.566 13.299 13.879 13.472 13.348 13.389 13.962 13.67 14.08 13.157 13.212 13.327 13.178 13.31 12.927 13.231 13.763 14.067 13.828 13.194 13.417 13.562 13.24 13.271 13.452 14.676 13.768 13.288 13.182 14.11 14.124 13.805 13.956 13.988 14.108 13.829 13.163 14.144 12.915 14.21 14.031 13.702 13.887 13.892 13.9 14.179 14.105 13.725 13.286 12.248 12.03 13.171 12.223 13.731 13.861 12.083 11.811 14.016 14.004 13.109 13.7 13.291 13.256 13.283 13.582 13.73 13.521 13.155 14.071 13.644 13.993 14.172 14.099 13.214 13.613 13.836 13.984 14.252 14.218 14.018 13.66 14.148 13.083 13.272 13.614 13.047 13.822 13.62 13.691 13.629 13.867 13.929 13.759 13.509 14.063 14.449 12.894 13.462 13.707 13.141 13.781 13.398 13.262 13.345 13.859 13.261 13.402 13.415 14.002 13.902 13.516 13.697 13.916 13.62 12.962 13.116 12.95 13.392 13.306 13.068 13.186 13.438 13.52 13.431 13.434 14.092 14.302 13.618 14.016 13.803 13.336 13.288 13.16 13.282 13.392 13.251 13.927 13.102 13.634 13.325 13.017 13.677 13.841 14.004 13.711 13.696 13.977 14.122 13.247 13.887 14.108 14.021 14.179 14.129 13.563 13.52 13.433 13.862 13.937 13.209 13.493 13.757 13.275 12.933 12.887 13.92 13.999 13.47 13.241 13.53 13.917 13.568 13.568 13.592 13.977 13.877 14.336 14.317 13.139 13.252 13.368 13.097 13.986 13.751 13.381 14.309 14.179 15.61 14.184 13.725 14.231 13.843 13.782 13.352 13.685 13.896 14.022 14.053 14.092 14.204 13.405 14.303 14.564 13.356 13.303 13.874 13.068 12.931 13.212 13.247 14.182 13.225 13.47 13.709 13.666 13.574 13.835 13.979 13.768 13.961 13.679 13.818 13.892 13.789 14.147 14.371 14.283 13.744 14.212 13.822 13.669 13.597 14.118 14.081 13.442 13.723 14.051 14.122 13.734 13.159 13.79 13.581 13.846 13.844 14.307 13.949 13.965 13.551 13.487 13.729 14.301 13.721 13.877 13.484 13.857 14.111 13.845 13.746 13.857 14.231 14.224 14.536 14.268 14.393 13.572 13.277 13.37 14.291 13.575 14.995 14.003 13.477 13.476 13.746 13.459 13.799 14.699 14.058 12.942 13.11 13.978 13.748 14.23 13.605 13.448 14.126 14.02 13.7 13.799 13.592 14.208 13.327 14.036 13.687 14.085 13.028 13.763 13.845 13.635 14.076 14.263 13.852 13.863 14.163 14.173 13.108 13.913 14.18 14.225 14.197 14.406 13.755 13.161 13.844 14.024 13.709 11.761 12.947 13.624 13.815 14.062 13.856 12.958 13.717 13.903 14.456 14.146 13.625 14.255 13.361 14.103 13.587 13.699 13.741 13.188 12.998 13.181 13.07 13.41 13.351 13.812 14.645 14.013 14.435 14.252 14.02 12.826 12.865 13.176 14.14 13.882 13.539 13.332 13.156 13.357 13.197 13.171 12.986 13.284 13.343 13.466 13.55 13.669 13.363 13.948 14.146 13.969 14.21 14.269 13.167 13.754 13.646 14.319 13.729 13.848 13.503 13.108 13.556 13.635 13.626 13.625 13.88 13.046 14.037 12.944 13.186 13.786 13.599 13.323 14.124 14.263 12.982 14.101 14.216 13.894 14.146 13.805 14.133 12.468 14.787 13.318 13.298 13.347 12.821 13.659 13.252 12.958 12.716 13.196 12.691 12.943 12.959 13.583 14.249 13.437 13.705 13.045 12.504 13.096 13.08 13.196 13.444 13.925 13.857 13.559 13.155 13.42 13.052 13.1 13.021 13.383 13.317 14.164 14.127 13.544 13.426 13.204 446.0831902_MZ Se-Adenosylselenomethionine Un 1.0 None None None None Se-Adenosylselenomethionine is an intermediate in Selenoamino acid metabolism. Se-Adenosylselenomethionine is converted from Selenomethionine via the enzyme S-adenosylmethionine synthetase (EC 2.5.1.6). It is then. converted to Se-Adenosylselenohomocysteine via the enzyme Transferases (EC 2.1.1.-). C15H23N6O5Se None None None 11.722 11.402 11.132 10.831 10.481 11.821 10.524 11.314 10.869 10.389 10.978 10.606 11.139 11.165 10.735 11.23 11.065 10.605 11.007 11.038 10.885 10.818 10.737 10.747 10.46 10.817 10.888 11.057 10.831 10.686 10.856 10.922 10.94 10.944 10.701 11.315 11.598 11.121 11.048 11.201 10.722 10.818 10.794 10.975 10.864 10.866 11.821 10.641 10.804 10.62 11.373 12.825 11.257 10.853 11.332 10.821 10.63 10.68 10.816 10.787 11.042 10.864 11.679 10.817 10.71 10.699 11.144 11.19 10.744 10.588 12.527 11.845 10.769 11.322 11.296 11.598 11.392 10.399 10.796 10.909 11.219 12.141 11.444 11.356 11.368 10.426 11.925 10.986 10.894 10.651 10.67 11.263 11.231 11.323 10.446 10.674 11.819 11.471 10.63 10.872 10.682 11.6 10.679 11.213 11.425 12.407 12.252 11.117 11.13 11.227 10.694 10.932 10.865 11.009 11.024 10.855 11.11 11.19 11.353 11.06 10.937 11.413 10.459 10.688 11.443 12.231 11.882 11.073 10.969 10.938 11.736 10.947 10.788 11.215 10.837 12.039 11.528 11.805 12.012 10.85 10.654 10.81 12.184 11.021 11.824 12.317 11.467 11.652 10.574 10.946 11.164 10.959 10.464 10.674 10.888 10.788 10.8 11.137 11.008 10.94 10.714 10.667 10.959 10.886 11.492 11.267 11.007 11.267 11.204 10.655 10.922 11.006 10.687 10.635 10.831 11.328 11.006 10.859 10.92 11.01 10.693 10.909 11.118 10.763 10.734 10.591 11.407 11.576 11.231 11.857 11.587 11.464 11.001 11.101 11.098 11.354 12.123 11.215 10.641 10.5 11.304 11.092 10.701 10.706 11.091 11.499 11.048 10.648 11.156 11.601 11.299 10.917 10.389 10.811 11.318 10.772 10.534 11.068 10.849 10.644 12.266 12.171 10.685 10.793 10.475 11.11 11.779 11.756 12.005 11.512 11.143 12.149 10.893 10.722 11.589 11.605 11.499 11.825 10.661 11.864 10.943 11.29 10.746 10.911 10.6 10.989 11.132 10.802 10.646 10.712 10.821 11.718 11.867 11.303 10.83 11.03 11.052 11.121 10.743 11.328 10.787 11.158 10.879 11.058 11.336 10.582 10.829 10.638 10.989 10.573 10.325 10.977 11.016 10.971 11.342 10.855 10.917 11.427 10.973 11.2 11.418 10.751 10.931 10.503 10.498 10.609 10.779 10.723 10.603 10.734 10.987 10.997 10.746 11.296 11.097 11.16 11.006 11.193 10.706 11.649 10.493 11.27 11.247 11.447 11.162 10.846 11.121 11.211 10.613 10.594 10.909 11.199 10.659 11.122 10.903 10.94 10.672 10.929 10.766 10.903 10.944 11.212 11.34 12.009 12.152 11.705 11.589 10.919 10.604 11.58 10.674 11.475 10.759 10.898 10.779 10.779 11.266 11.015 11.075 11.504 11.47 11.593 11.232 11.01 11.107 11.333 11.532 10.89 10.972 10.908 11.674 11.84 11.538 11.468 12.073 11.834 11.158 10.73 13.097 11.295 10.861 10.931 10.958 10.95 11.032 10.772 10.974 10.843 10.737 10.98 10.726 10.663 11.483 11.598 10.86 10.85 10.788 10.74 10.764 11.059 11.242 10.954 10.937 10.748 10.555 10.402 10.848 10.801 11.987 11.594 11.213 11.855 10.972 10.466 10.902 10.675 11.384 11.586 10.962 11.145 10.929 11.269 10.646 11.311 11.372 10.347 10.978 11.184 10.965 11.03 11.784 10.871 10.626 11.358 11.721 11.509 10.644 11.017 11.017 10.747 11.365 12.054 11.813 11.221 10.741 11.417 11.626 11.488 10.452 10.571 12.137 11.703 11.528 11.42 11.486 11.382 11.493 11.012 11.593 11.48 12.831 11.787 11.42 11.68 10.574 11.883 11.819 12.321 11.264 10.919 10.789 10.647 11.3 12.116 11.536 10.97 10.996 10.537 10.548 10.966 11.147 10.642 10.827 10.321 11.331 11.096 11.114 11.511 11.044 10.765 11.189 10.522 10.641 10.703 11.37 11.568 11.838 10.74 10.95 10.858 10.848 12.214 10.84 10.692 10.732 10.588 11.625 10.715 10.711 10.661 11.044 10.786 10.994 10.486 11.878 10.61 10.891 10.697 10.47 10.718 11.13 10.777 11.007 10.775 11.24 10.452 10.976 11.229 10.862 10.586 10.974 11.0 11.49 11.285 11.686 11.057 10.877 10.806 10.846 10.89 10.903 10.581 10.863 11.341 10.949 10.916 10.745 11.13 10.702 10.656 10.895 11.156 11.513 10.864 10.595 10.525 10.641 11.668 11.5 11.677 11.245 11.06 10.629 11.147 10.862 10.98 10.731 11.142 11.874 11.338 11.339 11.58 10.734 10.818 10.844 10.986 11.043 10.953 11.004 12.341 10.636 10.838 11.028 11.124 10.878 11.536 11.246 10.554 12.245 10.633 12.628 11.614 11.53 11.84 11.52 11.179 11.087 10.854 10.646 11.028 10.748 11.031 10.956 10.99 10.778 10.891 11.204 11.593 11.106 10.477 11.383 10.66 11.008 11.144 10.727 11.769 11.083 10.666 11.112 11.102 10.948 11.367 11.541 10.996 11.374 11.255 10.628 10.87 448.3065689_MZ Chenodeoxyglycocholic acid Un 1.0 None None None None Chenodeoxyglycocholic acid is a glycine conjugated bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). C26H43NO5, Glycoursodeoxycholic acid None None None 11.817 12.156 12.118 11.735 12.529 11.579 11.373 11.518 11.716 11.668 11.386 11.403 12.072 11.212 11.36 10.871 11.193 12.113 11.261 10.776 11.465 11.272 11.382 11.331 11.418 11.282 11.252 11.472 11.967 13.266 11.333 11.231 11.38 11.363 11.505 11.276 11.241 11.112 12.212 11.446 11.377 11.971 11.171 11.253 11.219 11.427 11.753 11.359 11.476 11.49 11.284 11.577 12.199 11.481 12.265 11.513 11.065 11.146 11.5 11.222 11.324 11.534 10.965 11.293 11.217 11.305 11.743 11.385 11.399 11.5 11.505 11.49 11.009 11.437 10.839 11.711 12.021 11.038 11.814 11.757 11.237 11.66 11.369 11.29 11.395 12.547 11.522 11.381 11.478 11.176 11.322 11.12 11.615 11.167 11.581 11.571 11.628 11.33 11.149 11.802 11.677 11.056 11.996 11.551 11.192 11.423 11.46 11.375 10.746 10.934 11.244 11.701 10.935 11.257 11.11 12.036 11.616 11.345 11.406 11.26 10.851 11.034 11.611 11.109 10.975 11.486 11.548 11.076 11.247 11.402 11.428 11.681 11.492 11.117 11.323 11.667 11.625 11.452 11.38 11.493 11.257 11.385 12.416 11.289 11.715 11.776 12.448 11.827 11.316 11.749 12.918 11.865 11.857 11.372 11.357 11.624 11.127 11.645 11.033 11.165 11.269 11.444 11.138 11.652 11.414 11.571 11.284 11.354 12.003 11.885 11.61 11.092 11.304 11.333 11.174 11.365 11.726 11.656 13.632 11.961 11.819 11.54 11.916 11.099 12.39 11.875 11.238 12.002 12.982 11.735 11.073 11.582 12.399 11.386 12.674 12.256 11.68 11.436 11.478 12.899 11.582 12.093 12.325 12.141 12.3 13.232 11.795 11.804 11.326 12.273 11.834 12.023 12.451 11.401 11.87 11.208 11.469 11.179 11.538 10.998 11.731 11.672 11.328 11.536 11.517 11.29 11.607 11.617 11.694 11.631 11.672 11.526 11.265 11.523 11.03 11.524 11.685 11.513 11.389 11.846 11.444 10.809 11.241 12.393 11.245 11.191 11.442 11.972 12.795 10.964 11.689 11.053 11.16 11.075 11.378 11.094 11.696 11.596 12.375 11.612 11.705 12.11 11.229 11.116 11.764 11.421 11.794 11.466 11.094 11.604 11.778 11.858 10.977 11.802 11.136 12.815 11.342 11.147 11.27 12.083 11.177 11.889 13.069 11.551 11.444 11.57 11.914 11.651 11.742 11.121 11.219 11.226 12.5 11.089 11.42 11.137 11.051 11.35 11.486 11.107 11.23 12.479 12.51 11.068 11.176 12.222 11.625 11.284 11.249 11.405 11.155 11.129 12.85 11.228 12.312 11.69 11.713 11.397 11.235 11.542 11.408 11.115 10.984 11.283 11.201 11.204 10.929 11.408 11.454 11.634 11.464 11.291 11.306 11.028 11.531 11.725 11.327 11.304 11.134 11.378 11.229 11.234 11.685 10.994 11.252 11.638 11.503 12.373 11.663 11.152 11.173 11.866 11.45 11.339 10.992 11.285 11.284 11.32 11.919 12.181 11.164 12.151 11.235 11.397 11.029 11.348 11.277 11.233 11.494 11.44 11.233 11.561 11.408 11.571 11.289 10.957 11.705 11.307 11.074 11.559 11.699 11.146 11.847 12.824 13.638 11.501 11.135 12.382 11.423 12.194 11.226 12.297 11.544 13.38 11.436 11.665 11.105 12.911 11.42 11.766 12.139 11.305 12.155 11.987 11.503 11.999 11.741 11.67 12.789 11.199 10.9 11.019 11.781 11.807 11.598 11.64 11.341 11.719 12.448 11.273 11.832 11.496 11.224 11.794 12.378 12.946 11.213 11.178 11.316 11.616 11.257 11.611 11.11 11.299 11.206 10.897 11.739 11.644 11.539 11.723 11.625 12.099 11.254 11.554 11.329 11.322 11.029 11.444 11.491 11.285 11.1 11.105 11.445 11.385 11.533 11.506 11.48 11.722 12.21 11.313 11.029 11.406 11.903 12.477 11.286 11.292 10.972 12.11 11.113 11.19 12.351 12.597 11.699 11.385 11.656 11.43 11.272 11.235 11.647 11.309 11.399 11.198 11.417 11.496 11.56 11.492 11.616 12.09 11.706 11.498 11.733 11.714 11.679 11.617 11.551 12.537 11.197 11.408 11.638 11.735 12.039 12.079 11.496 12.115 11.182 11.232 11.015 11.271 11.002 11.027 11.093 11.43 11.144 11.98 10.889 11.085 12.044 11.795 11.286 11.491 11.546 11.048 11.129 11.295 11.133 11.161 11.12 10.812 10.954 11.78 10.777 11.249 11.03 11.257 11.292 11.578 11.254 11.507 11.095 11.26 11.257 11.156 12.1 11.023 11.15 11.075 11.179 11.315 11.342 11.029 11.221 11.59 11.639 11.088 11.119 11.08 11.59 12.619 11.553 11.474 11.355 11.105 11.14 11.489 11.429 11.966 11.681 11.662 12.839 11.675 11.543 11.439 11.577 11.218 11.597 12.166 11.305 11.54 11.039 11.802 11.8 11.402 11.5 11.365 12.163 11.633 11.333 13.043 12.121 12.194 11.954 11.261 11.252 11.056 11.165 11.577 12.064 11.862 11.29 11.431 11.333 11.066 11.064 11.18 11.135 11.686 11.402 11.237 449.3271221_MZ 3a,7a,12a-Trihydroxy-5b-cholestanoic acid Un 1.0 None None None None C27H46O5 None None None 13.827 14.642 15.78 12.545 14.268 13.339 13.976 12.933 13.244 14.089 13.321 13.688 12.917 12.672 12.372 12.474 12.952 14.277 13.394 12.719 12.391 12.446 12.87 12.538 12.425 12.479 12.901 12.765 13.893 16.607 12.857 12.422 13.558 12.876 14.451 13.205 12.88 12.507 14.129 12.337 12.922 13.215 12.012 12.319 13.097 13.311 14.013 13.505 13.153 14.31 13.855 13.244 13.313 13.421 13.657 13.318 12.413 12.308 12.371 11.924 13.084 12.65 12.234 12.644 12.125 13.112 13.463 12.724 12.928 12.774 12.177 13.591 12.32 12.468 11.75 13.452 14.321 12.311 14.009 13.025 11.991 13.472 14.161 12.959 12.754 15.399 12.999 13.514 13.08 12.831 13.018 12.82 12.74 12.605 12.541 12.828 12.94 12.637 12.593 13.493 12.727 12.43 14.798 13.395 13.016 12.36 12.301 12.792 12.727 12.795 12.388 11.754 12.338 12.386 12.724 14.34 12.418 13.048 12.53 11.984 12.187 12.033 12.483 12.459 12.61 12.594 12.9 12.991 13.077 14.055 13.371 14.234 13.796 12.495 12.115 12.862 12.204 12.213 11.976 12.913 12.517 12.552 13.783 13.2 13.529 13.635 14.406 12.777 12.968 13.248 14.709 13.5 12.754 12.58 12.743 13.302 12.091 12.69 12.461 12.611 12.394 12.358 11.919 12.327 12.263 12.572 12.815 13.419 14.36 14.125 13.322 12.723 12.755 12.958 12.89 13.831 14.023 14.034 16.555 15.18 14.074 14.012 14.462 13.067 13.706 12.837 13.239 13.424 15.402 15.206 12.77 13.46 14.674 13.618 13.972 14.107 13.365 12.79 12.572 13.694 13.508 13.515 14.166 14.768 14.593 13.586 13.586 13.279 12.655 13.205 12.444 12.461 14.348 12.683 14.7 13.345 14.303 12.832 13.103 12.91 13.228 13.309 12.193 12.973 13.306 12.915 13.783 13.684 13.133 13.7 13.529 13.048 13.861 13.136 11.986 13.074 13.913 12.861 12.652 12.553 13.529 12.516 13.611 14.201 12.791 12.064 13.799 14.123 14.001 12.177 12.847 11.88 12.116 11.766 11.882 13.462 15.044 14.34 14.725 13.84 14.281 14.472 12.414 13.87 14.098 12.99 13.634 13.267 12.731 14.513 14.709 13.926 12.667 13.98 13.209 14.801 13.648 12.899 12.376 15.016 13.648 14.389 16.625 13.347 12.938 12.292 13.078 13.54 14.218 12.711 12.26 12.414 14.496 12.047 12.098 12.231 12.211 12.177 12.298 12.306 13.146 15.516 16.273 13.107 12.257 15.355 12.584 13.71 12.29 12.886 12.066 12.0 13.909 13.142 15.308 13.041 13.083 12.997 12.645 13.14 12.645 12.338 12.368 13.107 13.044 12.954 12.501 12.62 13.006 13.734 11.902 12.34 13.084 12.255 12.703 13.15 13.206 13.15 14.132 13.41 12.747 13.334 14.177 13.016 13.758 12.954 12.722 14.559 13.902 12.29 13.339 14.195 12.99 13.201 12.411 12.523 13.627 13.86 13.524 14.904 12.955 15.014 13.522 13.737 12.311 12.545 13.422 12.709 13.349 13.974 12.598 13.278 13.714 14.251 12.874 12.373 13.878 12.781 12.733 13.207 12.772 12.69 13.712 13.641 15.528 13.381 12.411 14.098 13.579 13.729 12.645 13.832 12.036 15.61 13.473 13.919 12.13 13.921 12.713 13.182 14.191 13.075 13.495 13.193 13.553 13.532 13.038 13.736 14.102 12.733 12.575 13.101 14.236 13.862 14.069 14.341 14.098 14.511 15.232 12.381 13.392 13.329 12.891 13.574 13.09 14.061 12.531 12.822 12.686 12.994 12.099 12.87 12.302 12.766 12.62 12.29 13.334 12.951 12.784 12.491 12.975 14.853 12.61 12.524 12.864 12.258 12.096 13.87 14.44 13.666 13.314 12.896 13.593 13.731 13.037 12.745 13.046 13.305 14.295 12.962 12.509 13.184 13.817 14.364 12.474 12.899 13.031 11.769 12.362 12.733 15.511 15.219 13.59 12.989 13.125 12.577 12.55 12.637 12.837 12.562 13.26 12.989 13.769 12.375 12.358 13.127 13.039 13.821 13.039 12.617 13.917 13.685 13.245 14.0 13.035 15.355 12.399 12.472 13.445 13.204 14.428 14.217 12.89 14.032 13.212 12.528 12.382 14.001 12.506 12.909 12.225 12.337 11.808 13.521 12.289 12.488 15.04 14.609 13.213 13.094 13.882 12.791 12.628 13.323 12.282 12.754 13.165 11.632 12.033 13.988 12.052 12.796 12.28 12.239 12.682 12.843 12.585 14.012 12.311 13.129 11.667 12.315 13.555 12.415 12.691 11.761 12.247 12.371 12.786 11.791 12.414 12.902 13.159 12.276 12.227 11.94 12.506 14.666 12.642 12.191 12.315 12.08 12.176 12.367 12.362 12.364 12.281 12.144 13.842 12.116 11.963 12.66 12.336 12.076 12.257 13.122 12.038 12.288 12.066 12.969 11.635 11.981 11.885 13.049 13.077 11.837 11.74 13.281 12.461 12.493 14.764 11.772 11.787 11.739 12.006 12.827 12.735 12.635 11.889 11.712 11.64 11.836 11.613 12.089 12.128 13.011 12.411 12.393 454.1504000_MZ 5,10-Methenyltetrahydrofolic acid Un 1.0 None None None None None None None 11.543 11.105 11.248 10.996 10.923 11.106 11.051 11.108 10.814 10.99 11.283 11.125 11.656 11.191 11.154 11.477 11.431 11.209 11.236 11.118 10.938 10.982 10.871 11.152 10.69 11.164 11.384 10.858 11.448 11.06 10.965 11.024 11.181 11.108 11.198 11.667 11.813 11.194 11.151 11.183 10.836 11.272 11.166 10.948 13.062 11.297 11.547 11.529 11.305 11.035 11.301 11.74 11.641 11.022 11.241 11.35 10.89 11.614 10.948 10.691 10.804 10.736 11.38 11.257 10.899 11.044 11.343 11.27 11.257 10.958 11.521 11.351 10.97 11.069 11.578 11.051 11.171 10.928 11.14 11.151 11.329 11.334 11.644 11.889 11.031 11.146 11.56 11.358 11.099 11.243 11.089 11.275 11.009 11.687 10.706 11.172 11.165 11.28 10.87 11.479 10.677 11.234 11.042 10.824 11.531 11.556 11.533 11.015 11.383 11.898 11.188 11.245 11.362 11.256 11.062 11.09 11.079 10.732 11.152 11.079 11.124 11.358 10.596 12.006 11.918 11.76 11.536 11.161 11.312 11.271 11.225 11.334 11.665 11.215 10.712 11.422 11.061 11.299 11.237 11.713 11.305 10.97 11.262 11.517 11.308 11.296 11.012 11.269 11.399 11.562 11.052 10.948 10.837 10.883 10.81 10.946 10.604 11.681 11.306 11.05 11.391 11.102 11.344 11.172 11.02 10.873 11.469 11.111 11.197 11.113 11.344 11.469 11.343 11.259 11.149 11.414 11.641 11.434 11.211 11.076 10.954 11.036 11.127 10.712 10.864 11.085 11.936 11.263 11.133 11.157 12.222 11.938 11.122 10.748 10.911 11.078 11.272 11.152 10.684 10.621 11.377 11.094 11.139 11.18 11.414 10.753 11.335 11.163 11.58 11.335 11.552 11.086 10.682 11.288 11.001 11.411 11.228 11.249 11.543 10.979 11.963 11.889 10.952 10.886 10.695 11.06 11.373 11.388 11.365 11.181 11.181 11.297 11.417 10.728 11.349 11.036 11.117 11.281 11.191 11.466 11.011 11.293 11.245 11.218 11.036 10.857 11.573 11.049 10.716 10.951 10.709 11.354 11.283 11.057 10.957 11.31 11.074 11.074 10.848 11.211 11.11 10.92 10.898 11.755 11.377 10.899 10.769 11.577 10.91 11.156 11.038 11.234 11.811 11.391 11.075 11.153 11.002 11.558 11.138 11.312 11.422 10.857 11.388 11.042 11.371 11.138 10.946 10.87 10.835 11.518 11.179 11.365 10.935 11.355 11.504 11.256 11.123 11.454 10.946 11.555 11.49 11.074 11.119 11.471 11.645 11.017 11.072 11.194 11.187 11.271 10.914 11.2 11.104 11.468 11.286 11.376 11.438 11.031 11.119 10.954 11.54 11.148 10.914 11.201 11.266 11.425 11.62 10.914 10.514 11.678 11.22 11.818 11.008 10.75 10.697 11.085 10.996 10.707 11.324 11.398 11.123 11.333 11.139 11.434 11.088 10.986 11.49 10.988 11.001 11.358 11.481 11.378 11.406 11.213 11.5 11.433 10.902 11.167 11.253 11.354 11.579 11.558 11.307 11.162 11.647 11.464 11.37 10.505 11.042 11.37 11.494 10.938 10.99 11.101 11.043 11.131 10.779 11.183 11.107 11.21 11.535 11.021 10.785 11.175 11.036 10.667 11.577 11.466 11.186 11.2 10.898 10.941 11.089 11.084 11.287 11.218 11.386 11.046 11.522 11.814 11.405 11.204 11.18 10.984 11.077 10.926 11.092 11.209 10.893 11.109 10.885 11.165 10.898 11.384 11.375 11.503 11.459 11.184 11.022 10.993 10.961 10.913 11.417 11.067 11.353 10.947 11.275 11.011 10.787 10.679 11.463 11.057 11.243 11.492 11.382 11.355 11.123 11.099 11.002 11.105 11.603 11.451 11.015 11.227 11.271 11.447 11.236 11.571 11.535 10.98 11.235 11.336 11.171 11.368 11.078 11.172 10.818 10.998 10.977 11.216 11.223 11.231 11.218 11.062 11.64 11.189 11.611 11.916 11.791 11.037 11.226 10.443 11.159 10.563 11.116 11.156 11.278 11.041 11.472 11.159 11.257 11.529 11.174 10.707 10.933 10.938 11.584 10.949 10.812 10.652 11.418 10.874 11.248 11.158 11.392 11.109 10.922 10.757 10.903 11.211 11.365 10.96 11.113 11.166 11.159 10.827 11.023 11.087 11.181 10.978 10.89 10.877 11.041 10.84 11.127 11.091 11.161 11.366 10.686 10.709 11.415 10.87 11.223 11.476 11.289 11.353 11.624 11.188 10.949 11.292 11.875 10.906 11.126 11.344 11.165 11.123 10.896 11.301 11.434 11.597 11.153 11.492 11.344 11.317 11.187 11.348 11.217 11.169 11.547 11.823 11.189 11.109 11.042 11.33 11.262 11.581 11.137 11.455 11.301 11.448 11.024 10.949 11.561 11.152 11.469 11.519 11.175 10.939 11.089 10.784 11.636 11.359 11.377 11.151 10.894 11.095 11.156 10.778 11.459 10.986 11.024 10.647 11.098 11.085 11.141 10.881 11.007 10.835 10.75 10.997 11.263 11.243 11.491 10.974 11.153 11.271 10.82 11.262 11.259 11.143 11.46 11.264 11.346 11.07 11.531 10.966 11.145 11.031 461.2183000_MZ 6-Dehydrotestosterone glucuronide Un 1.0 None None None None 6-Dehydrotestosterone glucuronide is a natural human metabolite of 6-dehydrotestosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. C25H34O8 None None None 11.116 11.191 11.362 10.849 11.289 10.962 11.068 11.148 10.859 11.591 10.768 10.874 10.553 10.718 12.052 10.794 11.364 11.556 11.635 11.515 10.92 11.107 11.086 11.334 11.018 11.208 11.727 10.815 11.029 11.592 11.439 11.59 11.132 11.335 11.305 10.997 10.826 10.562 10.976 10.712 10.98 11.28 10.95 10.762 11.748 11.096 12.118 11.442 11.275 11.355 11.517 11.101 11.165 11.355 11.001 11.36 11.025 10.879 11.0 10.812 11.019 11.279 11.049 11.015 11.045 11.089 11.317 10.605 11.061 11.145 10.863 11.31 11.227 11.518 11.579 11.289 11.883 11.44 11.268 11.394 10.932 11.0 11.297 11.202 11.341 11.345 10.995 11.336 11.001 11.232 11.419 11.263 11.291 10.961 11.326 11.161 10.91 11.271 11.029 10.732 10.764 10.894 11.25 10.869 10.904 10.972 10.998 11.101 10.904 11.032 11.321 10.992 10.93 11.461 10.95 11.524 11.336 12.188 11.402 10.883 11.054 11.052 11.225 11.254 11.426 11.271 11.272 11.906 11.072 11.42 11.156 11.295 11.214 10.757 10.857 10.981 10.816 11.467 10.988 10.948 11.287 10.706 11.267 10.899 11.021 11.072 11.302 11.254 10.9 11.149 11.207 11.487 11.069 10.856 10.783 11.155 10.854 10.987 10.835 11.17 10.813 10.918 10.697 11.215 10.991 11.116 12.047 11.336 11.203 11.264 11.268 10.799 10.941 10.994 11.045 11.148 11.586 11.247 11.8 11.147 11.192 11.531 11.41 11.514 11.081 11.072 11.297 10.771 10.95 10.939 10.84 10.938 11.103 10.986 10.992 11.241 11.101 10.899 11.163 11.281 10.755 10.999 11.297 10.981 10.734 10.96 11.006 11.534 10.84 11.34 10.849 10.882 11.384 11.175 11.249 11.072 11.388 10.691 10.548 10.83 11.406 11.126 11.462 11.271 10.97 11.074 11.2 11.213 10.895 11.006 12.007 11.15 11.21 11.066 11.232 11.282 11.074 11.313 11.227 10.554 11.324 11.332 11.148 11.442 11.494 10.96 10.945 11.098 11.2 10.873 10.693 10.962 10.928 10.723 10.756 11.262 11.665 11.465 11.422 11.168 11.356 11.412 10.966 10.662 11.031 10.914 10.873 11.245 10.714 11.261 11.485 11.345 10.977 11.19 11.183 11.417 10.767 10.604 11.019 11.226 10.683 11.026 12.213 11.139 11.254 10.714 10.94 11.138 11.438 11.137 11.093 11.167 11.395 11.36 11.551 11.152 10.826 10.701 11.115 10.577 11.415 11.508 11.423 11.355 11.0 11.512 11.424 11.339 11.315 11.14 10.793 11.006 11.145 10.743 11.021 10.786 10.89 11.016 10.919 11.194 11.094 10.956 11.164 11.07 11.123 11.204 11.147 10.857 11.023 12.647 10.838 10.56 11.005 11.147 10.976 11.814 11.034 10.932 11.333 11.137 11.229 11.324 11.17 10.829 11.15 11.0 10.829 11.101 10.873 11.066 11.103 11.32 11.22 11.435 10.812 11.104 10.945 11.137 11.2 11.298 11.401 11.364 11.284 11.194 11.048 10.867 11.191 10.998 11.114 11.037 11.381 11.05 11.562 10.87 11.035 10.867 10.962 11.234 11.144 11.274 11.08 10.78 10.81 11.434 11.296 11.179 11.207 11.214 11.007 11.171 11.286 11.322 11.28 11.296 11.027 11.054 10.704 11.15 10.699 10.782 10.889 10.821 11.128 10.894 11.046 11.291 11.25 10.898 11.313 11.025 11.164 11.306 11.063 11.056 11.135 10.732 10.649 10.866 11.028 10.565 10.682 11.213 11.148 11.423 11.397 11.451 11.143 11.173 11.064 11.379 10.753 11.185 11.06 11.066 11.077 10.827 11.292 12.959 11.048 11.144 11.055 11.291 11.176 11.124 11.427 11.003 10.609 11.022 11.439 11.182 10.988 11.145 11.061 10.653 11.17 10.724 10.971 11.316 11.347 11.104 10.955 11.142 11.336 11.484 10.728 11.289 10.756 10.963 11.048 10.798 11.401 11.034 10.967 10.97 11.095 10.641 11.146 11.228 11.528 11.288 10.94 10.926 10.958 11.046 10.977 10.92 10.962 11.367 11.395 10.849 11.387 11.041 11.135 11.162 11.674 11.216 10.857 10.827 11.216 10.823 11.381 11.522 11.422 11.363 10.992 11.068 11.102 11.473 10.823 11.176 11.065 11.081 10.773 11.381 11.236 11.194 11.319 11.483 11.355 11.27 11.174 11.235 11.406 10.638 11.151 11.275 11.066 10.812 11.551 11.112 10.829 11.418 11.082 10.835 10.82 11.246 11.2 10.934 10.925 10.98 10.816 11.027 11.231 11.154 11.231 11.224 11.425 11.294 11.069 11.196 11.275 11.521 11.22 11.008 11.117 10.68 10.828 11.216 11.07 11.183 11.224 11.003 11.307 11.101 10.942 10.826 11.471 11.194 11.559 10.789 11.217 11.384 11.062 10.927 10.866 11.193 10.932 10.782 12.205 11.597 11.151 10.814 10.959 10.973 11.506 10.686 10.579 11.384 11.016 11.175 11.488 11.096 10.585 11.288 11.385 10.773 10.703 11.078 10.823 10.926 10.643 11.454 11.004 11.339 11.025 11.689 10.973 10.725 464.3003578_MZ 3a_7b_12a-Trihydroxyoxocholanyl-Glycine Un 1.0 None None None None 3a,7b,12a-Trihydroxyoxocholanyl-Glycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). 3a,7b,12a-Trihydroxyoxocholanyl-Glycine is a specific ketonic bile acid found in the urine of infants during the neonatal period. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. C26H43NO6, Glycocholic acid None None None 13.683 14.644 15.009 13.167 14.695 13.048 13.016 13.185 13.971 13.121 12.713 13.198 13.92 12.644 11.779 11.874 12.379 14.449 12.907 11.833 13.115 12.992 12.737 13.309 12.431 12.171 12.183 13.278 14.852 16.318 11.932 11.966 12.454 12.441 13.438 13.052 13.461 13.016 15.045 13.382 13.079 14.954 12.011 11.944 12.172 12.609 13.566 12.812 12.743 12.931 13.025 12.688 12.827 12.881 15.015 12.057 11.883 12.74 12.055 12.442 12.036 13.142 12.363 12.247 11.605 13.241 13.978 12.773 13.742 12.857 12.435 13.525 12.331 12.609 11.905 14.178 15.532 12.79 13.779 14.076 11.816 12.596 12.766 13.024 13.213 15.164 12.965 13.483 14.227 12.851 13.676 13.365 14.36 12.566 12.991 13.95 13.796 13.209 12.955 14.205 12.713 12.98 13.977 13.158 12.734 12.445 12.816 12.813 12.087 12.242 12.371 12.595 12.519 12.977 12.418 15.026 12.465 13.054 12.295 11.819 11.97 12.457 13.638 11.943 12.356 12.181 12.124 12.448 12.925 13.184 13.004 13.14 12.556 12.816 13.579 13.187 13.207 12.157 12.176 12.971 11.796 12.223 15.808 11.756 14.197 13.888 14.511 14.656 13.095 14.052 15.558 13.233 14.349 12.98 12.956 13.935 12.051 13.454 12.218 11.881 13.006 12.499 11.994 14.024 13.83 14.547 12.409 12.878 13.738 13.972 15.106 11.945 11.65 12.871 12.311 12.908 13.643 13.505 16.882 14.531 14.196 13.813 13.421 11.845 15.257 13.176 12.595 14.246 16.354 13.672 12.876 13.63 14.985 12.584 15.222 14.249 13.511 12.523 12.653 14.032 13.766 14.674 14.901 14.993 14.709 16.314 14.022 14.141 13.4 14.653 13.733 14.525 14.894 12.578 14.08 13.602 13.536 13.394 14.296 12.088 13.162 13.64 12.991 12.845 13.68 12.757 13.293 13.231 13.079 13.417 14.118 13.246 12.91 13.286 12.206 13.092 13.566 13.205 12.386 13.377 12.978 11.857 12.719 14.788 12.5 12.394 12.962 14.043 15.832 11.599 14.257 11.377 11.401 11.783 12.124 12.88 13.753 13.738 14.777 12.502 13.138 13.683 12.011 12.255 13.238 12.815 13.748 12.156 11.975 13.29 13.719 12.986 11.94 13.546 12.451 15.672 13.081 11.597 12.277 14.39 12.283 13.655 15.072 13.19 12.395 12.271 13.951 13.153 14.015 12.152 12.496 12.529 14.51 12.357 12.709 12.575 11.673 12.288 12.134 11.293 12.7 15.362 15.226 13.195 12.001 14.272 13.44 12.52 12.16 12.523 12.108 12.383 15.628 12.756 14.881 13.27 13.294 12.83 12.633 13.064 12.63 11.825 12.463 12.838 12.846 12.398 12.024 12.412 14.083 12.778 11.693 13.607 13.23 12.284 14.377 15.3 12.405 12.514 12.727 13.092 11.883 12.481 13.207 11.885 12.04 14.092 13.956 15.045 14.185 12.059 13.132 14.064 13.13 13.437 11.999 12.638 13.618 13.19 14.541 15.641 12.353 14.035 12.554 12.547 11.652 12.235 13.166 13.096 13.119 12.73 14.023 13.083 13.37 13.798 12.689 12.276 14.351 12.01 12.241 14.186 13.512 13.536 14.869 15.814 16.906 13.533 12.047 14.594 13.34 13.632 12.267 14.507 13.523 16.164 14.159 14.001 12.546 16.425 13.915 14.278 14.182 13.516 14.463 14.317 13.507 14.997 14.474 14.472 15.8 12.636 12.964 11.603 13.214 14.014 13.284 14.18 12.785 14.312 15.532 12.314 14.484 12.841 12.398 13.41 15.249 16.129 13.242 13.69 13.029 13.435 12.028 12.687 12.686 12.963 13.281 11.769 13.59 13.49 13.771 13.749 12.095 14.082 13.449 12.508 13.005 12.888 12.921 12.747 13.01 12.405 11.963 11.791 12.551 11.995 13.953 12.858 13.907 14.446 15.328 13.148 12.494 13.746 14.651 15.275 12.725 13.354 11.543 12.815 12.866 12.583 14.777 14.993 14.657 13.301 13.96 13.262 13.067 11.965 13.307 12.615 13.832 12.862 12.391 13.959 12.066 13.218 12.814 12.72 14.257 13.142 13.645 13.329 14.102 13.619 12.632 16.6 11.914 12.49 13.271 13.769 14.77 14.302 12.608 14.574 14.672 12.475 11.876 13.511 11.965 12.701 12.851 12.022 12.368 13.79 11.879 12.4 14.39 13.621 13.177 13.834 13.409 12.299 12.175 13.775 11.674 12.899 12.745 11.438 11.824 14.046 11.514 12.704 12.488 12.036 12.015 13.236 12.759 13.73 12.134 12.85 11.788 12.272 14.384 12.449 13.303 11.774 12.593 12.882 13.087 12.302 12.69 13.559 14.259 12.158 12.732 12.992 13.245 16.607 13.041 12.909 13.307 12.285 11.692 13.77 12.653 14.57 14.216 13.315 15.755 12.814 12.394 12.7 13.03 12.414 13.275 13.927 12.025 12.813 12.154 14.54 12.552 13.512 13.416 13.077 15.021 13.643 13.591 15.524 14.172 15.353 13.9 12.423 11.865 12.776 12.297 13.09 15.096 14.973 12.762 13.81 13.181 12.275 12.6 13.082 12.285 13.805 14.012 12.675 465.2250357_MZ Dolichyl b-D-glucosyl phosphate Un 1.0 None None None None C21H39O9P None None None 11.328 11.213 12.174 10.958 11.667 10.999 11.064 12.083 11.012 11.599 11.011 11.167 11.241 10.85 11.292 10.94 11.618 12.096 11.965 11.63 11.35 11.511 11.181 11.607 11.373 11.416 12.644 10.938 11.539 12.509 11.697 11.979 11.381 11.613 11.898 11.275 11.201 10.685 11.064 10.933 11.414 11.167 11.209 10.854 11.999 11.588 12.506 12.43 11.818 11.627 12.167 11.74 11.694 11.758 11.363 11.563 11.078 11.137 11.431 10.773 11.065 11.243 10.935 11.244 10.829 11.261 11.49 10.899 11.71 11.274 11.002 11.552 11.837 11.608 11.376 11.696 12.627 12.157 11.188 12.142 10.648 11.508 12.34 11.612 11.554 12.027 11.423 12.202 11.833 11.801 12.72 11.819 11.377 11.158 11.66 11.939 11.464 11.926 11.346 11.132 10.94 11.229 11.339 11.256 11.081 11.017 11.203 11.339 11.532 11.143 11.442 11.483 11.466 11.828 10.777 12.169 12.338 10.956 11.206 11.269 11.555 11.275 11.342 11.332 11.265 11.672 11.706 11.381 11.847 12.045 11.661 11.897 11.994 11.015 11.026 11.195 10.772 11.786 10.96 11.678 11.488 10.547 11.718 10.631 11.545 11.383 11.378 12.547 11.486 11.601 11.424 11.516 11.388 11.014 11.31 11.604 10.99 11.229 11.488 11.383 11.217 11.465 11.103 12.828 11.171 11.729 12.696 11.609 11.654 12.018 11.346 10.767 11.244 11.058 11.429 11.108 12.442 12.075 11.658 11.226 11.747 11.941 11.893 11.675 12.202 11.011 11.885 10.79 11.298 11.291 11.177 11.306 11.41 10.791 12.098 11.825 11.695 11.071 11.676 11.99 10.907 11.36 11.56 11.454 11.153 11.406 11.319 11.554 10.911 11.958 11.369 11.093 11.355 11.59 11.232 11.246 11.895 11.149 11.096 11.185 11.76 11.48 12.225 11.777 11.199 11.352 11.331 11.284 11.681 11.655 12.13 11.421 11.677 11.788 11.405 11.496 11.466 11.202 11.499 10.776 11.595 11.184 11.441 11.857 11.604 11.009 11.324 11.347 11.27 11.165 10.972 11.22 10.903 11.159 10.761 12.703 12.107 11.721 11.914 11.383 11.919 11.812 10.864 11.216 11.307 11.087 11.346 11.615 10.645 11.624 12.319 11.452 11.111 11.487 11.486 11.728 10.693 10.477 11.301 11.099 10.652 11.487 11.769 11.602 11.455 10.453 11.173 11.773 12.09 11.716 11.558 11.159 11.563 11.143 11.417 11.103 11.11 10.786 11.174 10.737 12.597 11.822 11.774 11.697 10.951 11.593 11.809 11.786 11.666 11.484 11.105 11.245 11.692 10.881 11.086 11.048 11.048 11.366 11.186 11.228 11.245 11.038 11.147 11.304 11.256 11.177 11.337 10.697 10.969 13.302 10.566 11.033 11.511 11.833 11.468 12.437 11.143 11.428 11.75 11.165 11.522 11.183 11.312 10.931 11.385 11.52 11.017 11.429 11.073 11.033 10.919 11.512 11.039 11.255 11.074 11.12 10.964 11.105 11.753 11.258 11.617 11.677 11.749 11.439 12.19 10.796 11.551 11.063 11.098 11.144 12.084 11.117 11.206 10.941 11.159 11.588 11.381 12.706 12.289 12.325 11.634 11.322 11.112 12.441 12.037 11.497 11.632 11.614 11.111 11.415 11.411 11.883 11.614 11.657 11.4 11.419 10.998 11.51 10.879 10.729 11.132 10.985 11.61 11.258 11.162 11.602 11.946 10.928 11.478 11.795 11.523 12.22 11.843 12.163 11.578 11.001 10.967 11.157 11.054 10.841 11.072 11.0 11.423 11.356 11.984 11.44 11.078 11.224 11.421 11.526 10.787 11.201 11.027 11.015 10.943 11.199 12.083 11.922 11.126 11.083 11.371 12.046 11.654 11.471 12.234 11.162 10.673 11.306 12.723 11.625 11.478 11.527 11.119 10.668 11.582 11.48 11.074 12.112 11.506 11.392 11.157 11.481 11.895 11.977 11.158 11.857 11.004 11.213 11.051 11.121 11.206 11.249 11.473 10.884 11.162 10.886 11.726 11.223 12.148 11.574 11.351 10.55 11.293 11.139 10.846 10.996 10.922 11.97 11.889 10.573 11.943 11.551 12.067 12.069 11.968 11.426 11.447 10.702 11.429 10.916 11.455 11.592 11.788 11.822 11.152 11.193 11.267 12.339 11.416 11.368 11.526 11.354 10.843 11.322 11.23 11.099 11.74 12.076 11.498 11.688 11.371 11.642 11.765 10.738 11.584 11.587 11.752 11.103 11.77 11.067 11.603 11.497 11.766 11.377 11.619 11.669 11.413 10.905 11.062 11.263 11.005 11.399 11.598 11.304 11.938 12.066 11.593 11.503 11.153 11.55 11.445 11.668 11.312 11.651 11.806 11.098 11.57 12.025 11.597 11.486 11.558 11.051 12.025 11.276 10.736 11.294 11.506 12.098 11.992 11.339 11.158 11.558 11.536 10.928 10.914 11.796 11.599 11.038 12.508 11.999 11.186 10.686 11.106 11.464 12.283 10.667 10.27 12.511 12.457 12.309 11.941 11.976 10.694 12.371 12.015 10.956 10.706 12.432 10.82 11.957 11.018 11.687 11.41 12.459 11.231 13.322 11.183 10.741 465.3034425_MZ Cholesterol sulfate Un 1.0 None None None None Cholesterol sulfate is a sterol sulfate in human plasma. It is a component of cell membrane and has a regulatory function. It has a stabilizing function on the membrane, supports platelet adhesion and involves in signal transduction. (PMID 12730293). C27H46O4S None None None 16.071 16.003 16.298 14.144 14.809 16.206 16.842 15.227 15.889 15.978 15.488 16.339 15.24 15.724 14.807 15.627 15.963 15.887 16.75 16.515 15.341 15.375 16.712 16.236 16.746 15.586 15.999 13.75 15.993 16.238 15.523 15.891 16.833 16.634 15.62 16.847 16.545 13.711 15.955 14.713 17.516 16.187 16.255 15.36 15.852 15.973 16.894 15.622 15.118 15.737 16.207 15.032 17.236 15.536 15.689 16.285 15.868 16.373 16.959 16.139 14.152 15.099 14.505 15.921 14.944 17.101 15.963 14.708 16.349 16.3 16.441 16.624 16.837 16.716 14.273 17.113 16.172 16.824 15.916 16.069 14.526 14.51 16.052 16.972 17.147 16.233 14.816 16.257 17.248 16.006 15.596 16.802 16.001 15.555 15.726 16.569 16.474 16.383 16.115 16.324 14.951 15.428 15.812 15.98 16.843 17.202 16.474 16.321 17.417 16.676 14.879 14.999 17.141 16.135 14.508 15.741 17.043 15.564 16.823 14.198 17.609 17.344 16.243 15.94 15.992 14.953 15.113 17.65 16.896 17.825 16.865 15.665 17.878 15.361 15.55 16.081 15.01 15.368 15.47 17.891 15.614 15.12 16.558 14.646 17.132 16.759 15.074 15.587 16.912 17.383 16.61 15.748 16.113 15.655 16.99 16.583 16.087 15.721 17.303 17.301 16.787 14.973 15.333 15.717 15.665 16.533 15.721 16.767 16.838 15.443 15.768 14.947 14.619 17.075 14.913 15.997 16.314 15.543 16.015 16.709 16.152 16.633 16.833 17.431 16.169 15.811 16.74 15.085 17.077 15.105 16.541 16.784 15.712 16.45 16.909 15.841 17.062 15.215 15.423 16.583 15.108 16.518 16.204 15.731 16.086 16.671 16.44 16.038 16.388 16.422 15.435 14.705 15.631 15.544 15.708 16.711 16.951 15.261 16.448 15.96 14.796 13.969 15.186 15.36 16.071 15.192 14.472 14.592 16.297 17.794 16.471 16.864 16.155 16.841 16.166 15.395 17.077 15.431 15.478 14.933 16.122 14.923 16.233 16.022 15.893 14.628 15.928 14.686 15.615 16.17 15.319 15.517 14.41 14.489 14.86 14.804 15.607 16.923 16.105 16.383 14.834 16.756 15.035 17.143 16.942 15.92 15.721 16.381 14.316 15.999 17.178 15.034 16.439 17.31 16.111 17.036 15.865 14.564 15.967 15.996 15.687 16.136 15.606 16.462 15.952 15.15 16.633 15.829 17.678 18.37 15.64 15.446 16.312 16.096 15.745 15.628 16.052 14.183 15.944 15.042 17.325 17.451 17.208 16.149 15.541 15.719 14.79 16.578 16.69 16.883 14.948 14.751 16.718 15.402 15.192 14.937 14.906 16.504 16.247 15.012 16.976 15.876 16.433 16.032 16.251 15.818 16.044 15.186 16.546 16.158 14.945 15.189 16.881 16.159 15.647 16.298 14.592 16.553 16.546 15.488 16.636 16.212 15.849 16.245 14.818 17.544 16.505 16.201 15.834 15.88 15.781 16.084 15.623 15.553 15.926 16.775 15.277 16.602 15.962 15.425 15.909 16.834 17.154 15.681 15.817 15.123 16.047 15.381 16.483 16.374 15.622 16.93 15.317 16.581 14.723 17.188 16.742 15.454 15.055 14.783 16.419 17.171 16.414 16.037 16.084 17.23 15.741 15.668 15.588 16.825 16.752 17.391 13.991 16.198 16.576 17.424 14.548 16.308 15.389 15.119 16.166 16.285 17.08 16.902 16.598 16.493 15.725 16.039 17.223 15.266 16.895 15.292 16.647 15.569 15.331 16.135 16.514 15.494 15.388 16.473 16.32 14.764 15.612 15.867 15.386 15.597 15.978 16.344 16.237 15.654 15.066 16.385 16.296 16.297 16.356 17.005 18.596 17.538 16.513 16.439 15.551 17.455 16.627 16.787 16.736 16.822 16.04 14.921 16.225 17.711 17.701 17.346 15.9 15.547 15.988 15.711 15.828 15.887 15.978 16.222 15.561 17.209 16.527 16.945 14.921 14.853 15.619 15.13 14.699 16.284 16.065 16.021 16.338 15.806 16.208 14.786 16.143 16.323 16.567 16.563 15.805 17.047 15.631 15.599 16.436 16.476 15.479 16.198 15.313 14.733 15.916 16.127 16.51 16.998 15.857 15.501 16.103 15.656 15.771 16.13 16.408 16.388 16.875 16.717 15.103 15.697 15.275 16.226 16.583 16.575 14.482 14.836 13.409 16.376 16.255 15.285 16.899 16.068 15.68 15.483 15.468 16.753 15.811 15.278 14.986 15.87 16.012 16.203 15.846 15.988 15.366 16.469 16.533 14.841 15.601 15.552 14.664 16.103 16.142 16.059 14.575 16.775 16.247 15.542 16.455 14.831 16.203 15.782 15.892 15.365 17.092 16.576 16.047 16.619 14.899 15.042 14.943 16.502 16.397 17.174 15.146 15.32 16.065 15.562 15.691 14.332 16.714 15.192 15.526 15.27 14.647 16.436 14.988 16.443 14.967 15.215 14.096 14.673 14.226 15.848 14.759 14.316 15.072 16.26 15.928 14.822 15.004 15.658 14.244 15.549 15.578 14.42 14.005 13.613 14.305 15.12 14.988 15.226 14.619 14.167 14.796 15.449 14.508 14.906 14.558 16.282 14.936 15.427 486.9767000_MZ Deoxyuridine triphosphate Un 1.0 None None None None C9H15N2O14P3 None None None 11.736 11.568 11.265 11.852 12.26 11.758 12.296 11.765 12.545 12.051 12.262 12.297 12.366 12.013 11.911 11.785 11.841 11.371 11.358 12.204 12.635 12.358 12.569 12.515 12.227 12.757 12.356 12.414 12.472 11.167 11.577 11.548 12.565 11.349 12.571 12.089 11.738 12.709 12.536 11.755 12.415 12.255 11.799 12.228 11.351 11.63 11.336 12.759 12.633 12.514 12.412 11.531 11.548 11.958 12.098 11.624 12.698 11.883 11.92 11.944 12.496 11.627 12.742 11.653 12.195 12.551 12.569 12.077 11.563 12.174 11.641 11.495 12.201 11.381 12.714 11.436 11.304 11.696 12.574 12.134 12.673 12.36 12.746 12.792 12.641 12.313 12.729 12.39 12.341 12.114 11.962 11.966 11.443 11.794 12.063 12.464 11.642 11.494 12.339 12.398 12.162 12.76 12.334 11.54 12.607 11.729 11.882 12.436 11.573 12.509 11.6 11.765 12.433 12.365 12.57 12.216 12.169 12.48 12.074 11.9 11.983 12.454 12.301 11.882 11.998 11.696 11.572 11.387 11.414 12.585 11.788 12.272 12.156 12.612 12.441 11.578 12.615 11.513 11.67 11.587 12.175 12.022 11.556 12.098 11.56 11.62 12.677 11.491 11.636 12.707 11.113 11.373 11.744 12.168 12.462 12.472 12.174 11.761 12.58 12.38 12.266 12.633 11.837 11.534 11.743 12.645 11.698 12.235 12.193 11.837 12.176 12.697 12.558 12.406 11.636 11.526 11.419 12.532 11.319 12.495 12.001 11.5 11.523 11.329 11.674 11.583 11.673 12.469 11.409 12.197 11.76 11.642 11.541 11.75 11.431 11.47 11.581 12.476 11.609 11.46 12.61 12.416 12.438 12.661 12.573 12.467 12.395 11.615 12.625 11.467 12.633 12.638 12.035 12.278 12.038 12.395 12.528 12.576 12.341 11.888 11.911 11.828 11.493 11.809 12.369 12.61 11.862 11.762 11.626 12.342 11.44 11.409 11.658 11.726 11.576 11.921 12.472 12.035 11.656 13.026 11.827 12.351 12.47 12.591 11.865 11.902 12.402 12.575 12.603 12.673 12.601 12.148 11.916 11.919 12.117 12.17 11.405 12.692 11.388 11.613 12.404 11.845 12.503 12.455 11.755 12.502 12.825 11.667 12.224 12.377 12.129 12.299 11.888 11.596 11.67 12.315 12.412 12.0 11.88 12.209 11.787 11.397 11.471 12.428 12.788 11.964 12.266 11.97 11.96 11.741 11.778 12.498 11.368 11.575 11.475 11.639 12.586 12.848 12.342 12.773 12.415 11.141 11.263 11.519 11.767 11.361 12.345 11.851 11.577 11.527 12.021 11.726 11.508 12.36 12.448 11.691 11.64 12.236 12.496 11.663 12.313 12.636 12.603 12.668 12.483 11.526 11.714 12.399 12.442 11.115 12.738 11.854 11.927 11.584 11.651 11.273 12.581 12.467 11.471 11.918 11.762 12.628 11.568 11.634 12.355 12.045 12.455 12.531 12.746 11.655 11.627 11.454 11.346 12.689 12.295 11.607 12.506 12.521 11.682 12.551 12.162 12.372 12.065 12.133 12.133 12.392 12.224 12.521 12.628 12.508 12.34 12.433 12.897 12.926 12.014 11.628 12.15 12.415 11.792 12.493 11.664 12.504 12.028 11.851 11.62 12.058 12.167 11.443 12.106 11.472 12.311 11.507 11.916 12.265 12.168 12.43 12.783 12.765 12.407 12.68 12.172 12.137 11.355 12.553 12.62 11.978 12.328 12.272 12.396 12.199 11.305 12.304 11.22 12.667 11.755 13.093 12.575 12.463 12.072 12.184 12.584 12.658 11.987 12.275 12.015 12.446 12.762 12.454 12.099 11.996 12.504 12.395 12.879 12.65 12.715 11.776 11.724 11.4 12.701 11.607 11.782 11.338 11.912 12.283 12.485 11.654 12.524 11.731 12.716 12.27 11.508 12.16 12.282 12.946 11.574 12.01 12.513 12.31 11.604 12.256 12.086 12.596 11.863 12.57 12.396 12.513 11.674 12.222 12.411 12.11 12.503 12.477 12.522 12.433 12.735 12.851 12.181 12.403 12.511 12.638 12.638 12.439 12.428 11.723 12.409 12.622 11.809 11.588 11.613 12.797 11.624 12.476 12.33 11.771 11.241 11.747 12.831 12.791 12.223 12.861 11.223 12.431 11.396 11.808 12.333 11.686 11.616 11.567 11.674 11.516 12.383 12.163 12.886 12.482 12.7 12.634 12.463 11.498 12.077 12.173 12.316 12.059 11.464 12.461 12.113 11.538 11.891 11.711 11.709 11.684 12.507 11.877 11.345 12.361 11.787 12.584 12.488 12.544 12.626 12.785 11.915 12.124 12.242 12.527 12.181 12.215 12.033 12.125 11.667 11.952 11.415 12.24 11.906 11.694 12.422 12.389 11.701 12.077 12.228 11.665 12.519 12.458 11.507 12.587 12.4 11.71 12.558 12.546 11.253 11.807 13.029 11.445 11.805 11.798 12.126 11.559 11.697 11.689 11.364 12.225 11.823 12.09 11.857 11.667 12.285 11.872 11.928 11.223 12.129 12.307 11.501 12.853 12.257 12.357 12.399 12.176 12.566 12.411 12.603 11.953 11.993 11.418 11.639 12.423 12.667 11.201 11.934 12.618 468.0680712_MZ 2-(a-Hydroxyethyl)thiamine diphosphate Un 1.0 None None None None 2-Hydroxyethyl-ThPP is involved in Glycolysis, Gluconeogenesis, Alanine and aspartate matabolism, Valine, Leucine and isoleucine biosynthesis, Pyruvate metabolism, and Butanoate metabolism [Kegg: c05125]. C14H23N4O8P2S None None None 11.514 10.721 10.483 10.584 10.55 11.518 10.386 10.836 10.904 10.384 10.898 10.541 11.237 11.149 10.7 11.122 11.032 10.424 10.632 10.516 10.816 10.942 10.698 10.775 10.385 10.84 10.643 11.004 10.839 10.319 10.679 10.698 10.72 10.871 10.629 11.141 11.398 10.769 11.062 11.083 10.644 10.554 11.067 11.291 10.659 10.848 11.45 10.761 10.616 10.609 10.739 12.55 10.971 10.883 11.158 10.93 10.862 10.815 10.888 10.949 11.067 10.629 11.511 10.67 10.632 11.17 10.957 11.086 10.61 10.535 11.999 11.45 10.742 11.065 11.032 10.922 10.309 10.032 10.604 10.33 11.241 11.992 11.319 11.075 10.995 10.187 11.867 10.798 10.751 10.615 10.453 10.985 10.983 11.147 10.712 10.722 11.57 11.331 10.568 10.618 10.727 11.391 10.651 11.116 11.399 12.06 11.993 10.85 11.0 11.027 10.56 10.941 10.951 10.718 10.86 10.603 10.788 10.94 11.456 10.817 10.945 11.327 10.464 10.816 11.097 11.455 11.116 10.78 10.873 10.79 11.476 10.877 10.677 11.097 11.021 11.745 11.562 11.277 11.485 10.987 10.442 11.125 11.971 10.613 11.545 12.102 11.25 11.431 10.306 10.82 10.724 10.738 10.465 10.815 10.764 10.589 10.665 11.073 11.015 10.874 10.702 10.514 10.985 10.836 11.439 10.944 10.67 10.986 10.992 10.352 10.91 10.908 10.727 10.786 10.645 11.119 10.666 10.794 10.891 10.926 10.49 10.771 10.611 10.613 10.724 10.493 11.106 11.238 10.958 11.806 11.392 11.327 10.919 11.14 10.752 10.961 11.975 10.992 10.568 10.299 11.152 11.008 10.431 10.446 11.009 11.064 10.87 10.453 10.967 10.951 11.146 10.768 10.191 10.572 10.728 10.682 10.521 10.935 10.951 10.792 11.383 11.368 10.712 10.725 10.421 11.11 11.309 11.344 11.618 11.079 10.966 11.766 10.711 10.261 11.182 11.445 11.401 11.615 10.245 11.728 10.823 11.0 10.918 10.788 10.482 11.05 10.861 10.886 10.833 10.656 10.908 11.631 11.826 11.098 10.958 10.626 10.455 10.723 10.49 11.156 10.366 10.786 11.167 10.963 11.152 10.575 10.974 10.7 11.024 10.462 10.123 10.871 10.969 10.629 11.01 10.867 11.28 11.42 11.02 11.131 11.267 10.49 10.982 10.404 10.789 10.595 10.704 10.616 10.582 10.568 10.805 10.788 10.386 11.23 11.029 11.1 10.855 11.432 10.804 11.554 10.324 10.894 10.774 11.105 11.252 10.254 10.522 10.979 10.505 10.534 10.974 11.025 10.869 11.063 11.079 10.985 10.603 10.865 10.84 10.613 10.892 11.062 11.137 11.723 11.894 11.37 11.493 10.974 10.531 11.281 10.647 11.277 11.027 10.617 10.629 10.611 11.007 11.305 10.961 11.465 11.271 11.587 11.088 11.059 10.946 11.485 11.613 10.647 11.01 10.54 11.496 11.576 11.27 11.306 11.867 11.517 10.843 10.703 13.04 10.667 10.697 10.448 10.577 10.877 10.894 10.574 10.641 10.858 10.655 10.872 10.675 10.632 11.426 11.415 10.952 10.784 10.668 10.384 10.677 10.66 11.04 10.968 10.87 10.657 10.166 10.521 10.725 10.45 11.65 11.175 10.892 11.461 10.481 10.486 10.631 10.583 11.365 11.244 10.896 11.039 10.806 11.035 10.514 11.133 11.229 10.527 10.716 11.043 10.857 10.687 11.246 10.588 10.712 11.18 11.682 11.437 10.615 10.997 10.88 10.778 11.25 11.945 11.555 10.936 10.545 11.241 11.36 11.29 10.555 10.434 11.844 11.414 11.478 11.23 11.312 11.26 11.26 11.037 11.31 11.272 12.555 11.427 11.162 11.325 10.347 11.583 11.628 12.333 10.903 10.64 10.692 10.515 11.328 12.02 11.218 10.783 11.161 10.469 10.528 10.818 10.908 10.546 10.695 10.384 11.29 11.085 10.861 11.132 10.94 10.869 11.079 10.284 10.387 10.573 11.249 11.59 10.899 10.649 10.885 10.763 10.615 12.121 10.49 10.915 10.633 10.464 11.393 10.662 10.709 10.644 10.827 10.683 11.036 10.202 11.616 10.595 10.781 10.675 10.031 10.642 10.998 10.424 10.722 10.587 10.736 10.57 10.934 10.81 10.853 10.732 10.518 10.753 11.195 11.072 11.5 10.938 10.569 10.48 10.257 10.581 10.659 10.564 10.509 11.268 10.849 10.743 10.823 11.135 10.635 10.657 10.802 10.744 11.041 10.686 10.54 10.439 10.564 11.321 11.203 11.331 11.19 11.136 10.549 10.758 10.796 10.694 10.587 10.69 11.692 10.898 11.006 11.208 10.769 10.857 10.583 10.962 10.728 10.854 10.59 11.771 10.323 10.827 10.941 11.213 10.855 11.338 10.763 10.287 11.606 10.526 12.484 11.395 11.301 11.763 11.561 10.715 11.157 10.851 10.81 10.489 10.716 11.166 10.986 10.762 10.514 11.128 11.434 10.93 10.459 10.296 10.386 10.811 11.138 10.939 10.598 11.388 10.722 10.557 10.812 10.901 10.895 11.081 11.377 10.812 11.332 11.036 10.503 10.687 477.2148000_MZ 2-Methoxy-estradiol-17b 3-glucuronide Un 1.0 None None None None 2-Methoxy-estradiol-17beta 3-glucuronide is a natural human metabolite of 2-Methoxy-estradiol-17beta generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. C25H34O9 None None None 11.528 11.258 11.923 11.079 11.402 11.196 11.264 11.104 11.18 11.288 11.116 11.512 11.135 11.046 11.107 11.115 11.863 12.269 12.387 12.335 11.416 11.484 11.207 11.804 11.942 12.014 11.612 10.735 11.452 12.242 11.773 11.969 11.41 11.692 11.896 11.06 11.172 11.032 11.656 11.107 11.299 11.78 11.332 11.098 11.721 11.916 11.912 11.843 11.81 11.76 11.597 11.421 11.515 11.841 11.58 11.371 11.345 11.125 11.525 11.101 11.016 11.485 11.019 11.595 11.047 11.697 11.737 11.243 11.804 11.466 10.985 11.749 12.05 11.505 11.775 11.693 11.831 11.614 11.405 11.887 11.094 11.494 12.207 11.908 11.563 11.675 11.142 11.706 11.265 11.501 11.793 11.97 11.302 11.167 11.589 11.476 11.278 11.816 11.582 11.112 10.938 11.564 11.498 11.163 11.154 11.132 11.11 11.328 11.243 11.135 11.682 11.3 11.532 11.807 11.291 12.151 11.904 12.271 11.503 10.882 11.384 11.405 11.779 11.601 11.676 11.489 11.473 11.851 11.361 11.607 11.434 11.447 11.775 10.908 11.127 11.298 10.842 11.455 11.171 11.175 11.677 10.719 11.594 10.751 11.373 11.519 11.445 11.448 11.374 11.644 11.621 11.48 11.257 11.01 11.506 12.079 11.203 11.497 11.531 11.404 11.675 11.408 11.174 11.569 11.208 11.932 11.916 11.768 11.511 12.078 11.59 10.766 11.25 11.465 11.754 11.58 12.794 12.362 14.479 12.862 11.957 11.745 11.757 12.059 11.415 11.063 11.726 12.846 11.717 11.464 11.264 11.726 11.344 11.274 11.546 11.576 11.662 11.214 11.426 11.757 11.405 11.13 11.569 12.051 11.202 11.966 11.708 12.301 11.231 11.643 11.325 10.99 12.658 11.664 11.551 11.583 12.28 11.232 11.303 11.238 11.614 11.735 11.589 11.757 11.136 11.417 11.489 11.519 11.236 11.402 13.504 11.958 11.481 11.638 11.793 11.452 11.444 11.629 11.273 10.695 11.767 11.194 11.889 11.908 11.7 11.36 11.244 11.746 11.409 11.242 11.017 11.427 11.007 11.125 10.865 11.455 12.49 12.529 12.734 11.481 12.709 12.258 10.935 11.417 11.263 11.441 11.549 11.488 10.788 11.884 11.793 12.157 11.062 12.096 11.89 11.724 11.177 10.434 11.382 13.062 11.272 11.871 14.732 11.55 11.402 10.864 11.336 11.257 11.673 11.55 11.632 11.525 11.547 11.496 11.767 11.238 11.347 11.074 11.443 11.042 11.637 11.773 11.506 11.436 10.996 11.558 11.594 11.651 11.802 11.925 10.984 11.322 11.791 11.223 12.151 11.47 11.482 11.449 11.478 11.707 11.355 11.24 11.45 11.542 11.657 11.671 11.617 11.105 11.319 12.501 11.014 10.79 11.475 11.552 11.07 12.113 11.226 11.507 11.66 11.413 11.461 11.302 11.406 11.045 11.793 11.356 10.927 11.802 11.341 11.93 11.168 11.558 11.433 11.638 11.108 11.452 11.28 11.514 11.263 11.528 11.755 11.692 11.767 11.33 11.598 11.124 11.772 11.214 11.533 11.227 11.691 11.207 11.427 11.582 11.44 11.641 11.46 11.562 11.497 11.785 11.468 11.48 11.107 11.89 12.325 11.376 11.432 11.353 11.221 11.453 11.461 11.617 11.641 11.756 11.231 11.455 11.214 11.349 11.007 11.092 11.294 11.15 11.502 11.168 11.273 11.811 12.261 11.14 11.505 11.791 11.461 11.872 11.386 11.525 11.427 10.951 11.263 11.324 10.879 10.864 10.898 11.458 11.289 11.863 11.674 12.26 11.317 11.552 11.728 11.88 11.249 11.533 11.342 11.204 11.594 10.981 11.541 12.501 11.108 11.453 11.237 11.803 11.589 11.497 11.894 11.225 11.172 11.278 12.263 11.155 11.423 11.365 11.119 10.774 11.401 11.204 11.073 11.692 11.519 11.542 10.989 11.709 11.749 12.936 11.267 11.925 11.027 11.125 11.126 11.277 14.097 12.844 11.361 11.294 11.74 11.065 11.501 11.667 12.166 11.692 11.715 11.069 11.84 11.207 11.196 11.272 11.256 11.333 11.628 11.029 11.729 11.457 11.767 11.862 11.752 11.826 11.493 11.188 11.542 11.147 11.495 11.726 11.896 11.817 11.247 11.491 11.658 11.824 11.373 11.759 11.653 11.329 10.772 11.458 11.371 11.37 11.742 11.933 11.702 12.007 11.938 11.603 11.854 10.821 11.972 12.309 11.693 10.908 12.103 12.017 11.539 11.469 11.59 11.063 11.429 11.616 11.299 11.526 11.118 11.386 10.996 11.347 11.864 11.574 11.465 11.232 11.715 11.447 11.57 11.293 11.251 11.68 11.284 11.394 11.107 11.205 11.136 11.78 11.477 11.385 11.842 11.82 12.006 11.294 11.159 11.138 12.048 11.278 12.153 11.266 11.287 11.535 11.402 11.086 10.823 11.513 11.053 11.11 13.102 11.902 11.091 10.843 11.001 11.287 11.664 10.893 10.585 11.448 11.169 11.741 12.733 11.401 10.722 11.508 11.414 10.972 11.204 11.786 11.094 11.674 11.135 11.538 11.158 11.978 11.332 12.025 11.043 10.893 478.0274797_MZ Un 1.0 None None None None C16H22BrN3O7S None None None 10.929 11.228 10.394 11.359 11.018 10.959 11.049 11.137 11.246 10.265 11.27 11.074 11.516 11.468 11.394 11.272 11.013 10.573 10.89 10.776 11.02 10.624 10.477 10.765 10.832 11.149 10.611 12.112 10.844 10.241 11.317 11.378 10.948 11.057 10.958 11.031 11.396 11.572 10.796 11.272 10.89 10.907 11.519 11.991 10.986 10.997 10.748 11.098 11.114 11.182 11.05 11.408 10.917 11.402 11.142 10.989 11.201 11.263 11.239 11.731 11.676 11.151 11.321 11.114 11.411 10.959 10.92 11.121 11.194 11.281 11.288 11.117 11.062 10.859 11.004 10.691 10.468 10.432 11.057 10.489 11.537 11.365 10.853 11.153 10.731 10.448 11.268 10.753 10.736 10.965 10.952 10.772 11.146 11.492 11.177 11.006 11.099 11.284 10.855 10.951 11.455 11.373 10.895 10.937 11.132 11.508 11.776 11.077 10.848 11.11 11.394 11.353 10.97 10.856 11.6 10.497 10.814 11.116 10.824 11.343 10.665 11.002 11.161 11.291 11.218 11.242 11.146 10.607 10.907 10.552 11.04 11.098 10.56 11.374 11.208 11.1 11.23 10.69 10.812 11.023 10.788 11.891 10.981 11.526 10.798 11.05 10.78 10.581 10.881 10.919 10.557 10.646 11.356 11.768 10.619 10.556 11.183 11.054 10.969 10.879 10.766 11.061 11.431 10.879 10.913 10.99 10.67 10.716 10.521 10.739 10.903 11.198 11.239 11.203 11.056 11.207 11.002 10.85 10.747 10.906 10.501 10.616 10.895 10.643 10.85 10.739 11.349 11.429 10.699 11.284 11.257 11.158 10.723 11.395 10.803 11.008 11.025 10.947 10.996 10.77 11.219 11.104 11.046 10.912 10.782 10.819 11.679 11.005 11.194 10.958 11.236 11.277 10.446 11.015 10.84 11.007 10.497 11.245 11.316 11.32 11.237 11.389 11.02 11.217 11.178 11.584 11.134 11.137 11.022 10.801 10.792 11.092 11.123 10.656 11.144 10.913 10.904 11.142 11.018 11.416 10.888 11.261 10.867 10.744 11.235 12.023 10.952 10.507 10.41 10.868 10.711 11.158 11.197 11.697 11.646 10.762 10.64 10.712 10.435 10.851 11.185 10.565 11.965 10.826 10.905 11.188 10.92 10.957 12.324 10.88 10.614 11.699 11.764 11.044 10.86 10.377 12.144 11.777 11.438 10.93 11.12 10.848 10.785 10.704 11.05 11.254 11.046 10.914 10.808 11.051 11.378 11.136 10.638 11.639 11.079 11.239 11.175 11.525 11.251 11.387 10.651 10.246 10.147 11.081 11.428 10.594 11.155 11.405 11.414 10.957 11.87 11.285 10.714 11.222 10.845 11.102 11.165 10.75 11.062 10.923 11.025 11.117 11.098 10.953 11.215 11.124 11.299 11.885 11.42 10.525 11.3 11.897 10.96 10.92 10.735 10.876 10.94 10.778 11.02 11.514 11.112 11.042 11.193 11.588 11.676 10.979 11.509 10.928 11.309 11.602 11.009 10.874 10.865 11.229 11.095 11.111 11.275 10.976 11.058 10.788 10.988 11.149 11.081 11.226 11.065 10.901 10.952 10.956 10.927 11.005 10.812 11.156 11.157 11.094 11.604 10.743 10.7 10.588 11.323 11.343 11.279 10.814 11.576 10.897 10.464 11.031 11.357 11.081 11.419 10.907 10.781 10.58 10.863 10.752 11.086 10.845 11.339 10.509 11.624 11.392 10.967 11.603 10.695 11.159 10.723 10.779 10.858 11.046 10.749 11.342 11.007 11.183 10.704 11.122 11.126 11.412 11.143 11.047 10.811 11.574 11.452 11.139 10.902 10.662 10.972 10.922 10.804 10.861 10.695 10.781 11.48 10.852 11.265 10.881 11.087 11.16 10.875 11.18 11.221 11.145 11.537 10.616 11.167 11.047 10.85 11.083 11.241 11.15 10.469 10.77 10.984 10.677 10.932 11.171 11.055 10.86 11.562 10.793 10.847 10.808 11.155 10.679 10.534 10.513 11.496 11.552 11.055 10.941 11.492 10.912 10.835 10.611 10.976 10.854 11.072 11.297 11.535 10.84 10.455 10.824 11.271 11.76 11.311 11.459 10.902 10.97 11.196 10.841 11.023 11.231 11.194 10.898 11.285 10.694 11.028 10.667 11.065 10.626 10.805 10.947 10.799 10.767 10.656 10.648 11.064 11.253 11.155 11.43 11.556 11.126 11.015 11.047 10.997 10.713 10.993 11.611 10.912 10.987 10.662 11.198 11.21 10.708 11.178 11.182 11.219 11.234 11.134 11.115 10.591 11.059 11.11 10.598 11.222 11.177 11.569 10.924 11.059 11.404 11.358 11.104 11.587 11.63 10.692 11.169 11.306 11.12 10.841 11.066 11.246 11.498 10.9 10.684 10.886 11.51 10.581 11.403 10.862 10.555 10.986 11.086 10.906 11.031 11.056 11.05 10.824 11.168 10.872 10.663 10.61 11.522 11.61 10.959 11.688 11.82 11.402 10.895 11.293 11.223 10.684 10.546 11.306 12.459 12.107 10.975 10.511 11.831 12.033 10.899 11.364 10.853 10.866 11.184 11.26 11.36 10.977 11.032 11.304 11.229 11.526 12.003 11.434 11.174 11.465 10.676 11.127 10.567 11.188 11.294 480.3092000_MZ LysoPC(15:0) Un 1.0 None None None None LysoPC(15:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(15:0), in particular, consists of one chain of pentadecanoic acid at the C-1 position. The pentadecanoic acid moiety is derived from dairy products and milk fat. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. C23H48NO7P None None None 17.294 16.742 16.642 15.463 15.606 17.369 16.59 16.178 16.714 16.259 15.591 16.297 15.252 15.789 15.278 15.924 16.363 16.794 16.946 15.832 16.501 15.827 16.657 16.535 16.614 16.055 16.329 15.032 16.426 16.222 16.14 16.674 16.249 16.296 16.279 16.848 16.376 15.493 16.353 15.784 16.909 16.673 16.133 15.619 15.696 16.353 16.971 16.186 16.128 15.957 16.125 16.192 16.219 16.484 16.739 16.236 16.052 16.032 15.911 15.92 15.545 16.09 15.487 16.139 15.298 16.872 15.8 16.086 16.355 16.373 16.305 16.404 16.296 17.083 15.756 16.569 17.075 17.505 16.234 16.718 15.534 15.32 16.623 16.419 17.16 16.398 16.152 16.768 16.572 16.281 16.252 16.671 16.464 16.248 16.052 16.778 16.664 16.888 16.275 16.451 14.96 16.168 15.95 16.53 16.69 16.35 15.982 16.781 16.529 16.479 16.416 15.669 16.733 16.547 15.414 16.312 17.145 16.897 17.169 15.591 17.167 17.022 17.005 16.13 16.076 14.767 15.17 15.753 16.259 17.411 16.724 16.079 17.336 15.973 16.085 16.35 15.469 15.551 15.17 16.87 15.927 15.479 16.507 15.59 16.864 16.765 15.679 16.593 16.671 17.03 15.775 16.387 16.126 15.417 17.337 17.124 16.017 16.271 16.274 16.038 16.371 15.766 15.775 16.134 16.045 16.725 16.01 16.848 17.128 16.24 16.51 15.721 15.947 16.544 15.607 16.011 16.872 16.371 15.762 16.191 16.671 16.64 16.306 16.107 16.037 15.824 16.749 16.067 16.243 16.214 16.278 16.566 15.586 15.686 16.896 16.473 16.966 16.346 15.989 16.886 16.584 16.532 16.461 16.295 16.557 16.715 16.11 16.458 16.374 16.794 16.191 15.82 16.484 16.276 16.11 16.399 16.376 16.223 15.732 16.076 14.832 14.202 16.5 16.289 16.172 15.795 15.092 15.039 16.788 17.639 16.489 16.806 15.84 17.271 16.801 16.611 16.58 16.692 15.874 15.591 16.149 15.817 16.437 16.417 16.161 15.33 16.701 16.154 15.473 16.497 16.217 16.555 16.136 15.157 14.664 16.507 16.734 16.94 16.409 16.566 16.515 16.909 16.073 17.484 16.959 16.741 16.141 16.043 14.885 15.975 16.559 15.574 16.184 16.287 15.542 17.447 16.099 14.856 16.143 16.565 16.054 16.034 16.424 16.359 16.296 15.319 16.502 15.786 16.681 16.446 16.074 15.682 16.724 16.322 16.341 15.77 16.67 14.921 15.999 16.347 16.749 16.28 15.961 16.333 15.573 16.155 16.309 15.932 16.696 16.667 15.197 15.618 16.529 16.167 16.183 15.994 16.044 16.627 16.475 15.574 17.351 16.053 16.784 16.881 17.129 16.993 17.018 16.249 16.789 16.279 15.602 15.233 16.968 16.419 15.901 16.769 16.264 16.978 16.244 15.414 16.236 16.444 16.61 15.764 14.784 16.398 15.605 15.885 16.024 15.618 16.432 16.973 16.88 16.061 17.03 16.465 15.7 16.839 15.964 15.655 16.282 16.402 16.792 15.423 16.249 16.474 16.268 16.898 16.66 16.699 16.352 16.479 16.648 15.744 15.568 17.219 16.173 16.343 15.884 16.027 16.905 17.001 15.879 16.363 16.289 16.584 16.187 16.347 16.496 16.9 16.312 16.759 15.917 16.758 16.7 17.248 15.125 16.163 15.785 15.757 16.598 16.153 17.468 16.554 17.689 16.66 16.647 15.807 16.389 15.906 17.459 16.284 17.393 15.806 15.992 15.802 16.416 15.737 15.94 16.059 16.09 17.173 16.822 16.504 16.324 15.807 17.033 16.991 16.991 16.978 16.502 17.355 16.006 16.373 16.058 15.943 16.828 16.73 16.289 16.363 15.47 17.073 16.702 16.558 17.031 17.004 16.411 15.708 16.701 16.87 16.754 16.295 16.362 15.852 16.304 17.144 15.761 16.206 15.983 16.136 15.806 16.778 17.049 17.033 15.719 15.743 16.162 14.884 15.937 16.757 16.332 16.556 16.744 16.074 16.873 15.898 16.817 16.561 16.784 16.57 16.356 16.655 16.147 16.257 16.606 16.774 16.125 16.752 16.065 15.926 17.016 16.689 16.574 17.051 17.081 15.683 16.582 16.461 16.268 16.251 16.394 16.504 16.586 16.936 15.801 16.434 15.89 16.913 16.115 16.276 15.144 15.32 14.939 16.402 15.662 15.18 17.022 16.646 16.426 16.213 15.57 16.572 16.29 15.157 15.916 16.862 16.474 15.922 16.899 16.588 15.913 17.464 16.794 15.738 15.58 16.448 15.626 16.735 16.827 16.962 15.467 15.94 16.295 15.488 15.974 15.391 16.573 15.685 16.465 15.648 16.538 16.411 16.305 16.028 16.402 15.449 15.848 16.492 16.585 16.731 16.153 16.332 16.816 16.267 16.497 15.328 17.068 16.573 16.12 15.946 14.282 17.048 15.944 16.595 15.555 16.601 15.337 15.763 16.44 16.734 15.974 15.768 15.852 16.092 17.032 14.978 15.124 16.706 15.168 16.528 16.396 15.671 14.972 15.505 16.073 16.341 15.826 16.453 16.149 15.875 16.022 16.485 15.518 16.335 15.453 17.315 16.447 15.569 482.9661752_MZ Uridine triphosphate Un 1.0 None None None None Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). C9H15N2O15P3 None None None 11.656 12.064 11.859 12.304 11.971 11.604 12.408 11.751 12.072 11.943 12.095 12.027 12.342 12.1 12.095 11.997 12.006 11.771 11.941 12.027 11.985 13.013 12.083 12.268 12.165 12.492 12.137 12.202 12.013 11.74 12.507 12.426 12.782 12.547 12.066 11.941 12.214 12.525 11.872 12.121 12.195 12.212 12.941 12.32 12.381 12.652 11.479 12.751 12.081 11.921 12.169 11.536 11.525 12.186 12.161 11.768 12.298 12.556 12.841 12.699 12.121 12.405 12.576 12.108 12.108 12.689 11.977 12.056 12.213 12.655 11.926 11.667 12.563 11.79 12.094 11.755 12.06 12.499 12.435 11.945 12.444 11.857 12.213 12.542 12.227 12.186 11.804 11.889 11.773 11.785 12.321 12.579 12.172 12.377 11.831 12.165 11.935 12.283 12.097 12.312 11.958 12.429 12.464 11.815 12.359 11.826 12.086 11.964 11.983 11.968 12.53 12.541 11.975 12.077 12.172 11.443 12.067 12.09 12.34 12.139 12.024 12.238 12.051 12.286 12.462 11.476 11.473 12.402 12.084 12.198 11.697 12.281 12.414 12.087 12.055 11.725 12.519 11.427 11.7 11.857 12.067 12.336 11.757 12.309 11.877 11.774 11.932 12.309 12.436 11.985 11.652 11.64 12.161 12.37 12.288 12.46 12.347 12.09 12.237 12.17 12.433 12.106 12.203 12.023 12.066 12.165 11.962 11.939 11.836 11.882 12.129 12.357 12.122 12.023 12.141 11.85 12.26 12.156 11.387 11.88 12.31 12.656 12.134 12.083 11.774 11.678 12.357 12.215 11.992 11.898 12.332 12.36 11.607 11.983 11.853 12.114 11.754 12.362 11.878 11.85 12.446 12.165 12.41 12.504 12.1 11.855 12.543 12.298 12.339 11.887 12.437 12.236 11.606 12.216 11.81 12.203 12.152 12.219 12.541 12.116 11.642 11.745 12.01 12.426 12.053 12.099 11.712 11.684 11.76 12.249 11.757 11.742 12.378 12.254 11.807 11.601 12.257 12.221 12.405 12.045 12.834 11.922 11.929 11.87 11.762 12.065 11.991 11.54 11.565 12.054 12.265 12.138 12.203 12.441 12.126 12.265 11.804 11.902 11.981 11.936 12.223 12.158 12.028 12.198 11.952 12.285 12.544 12.481 12.331 12.075 11.996 12.15 11.946 12.314 11.79 12.075 12.138 12.342 12.572 12.414 12.268 12.328 11.465 11.876 12.055 12.303 12.333 12.364 12.313 12.118 12.229 12.686 12.149 12.278 12.292 12.211 12.367 12.537 12.395 12.329 12.056 11.892 11.367 11.92 12.362 11.816 12.374 11.981 12.486 12.499 12.064 11.905 11.777 12.063 11.767 12.095 12.015 12.47 12.011 11.901 11.642 11.987 12.533 12.052 11.787 11.855 11.733 12.475 12.33 11.17 12.464 12.258 12.829 12.55 12.137 12.039 12.062 12.826 11.837 12.241 11.892 11.802 11.789 12.371 12.506 12.554 12.218 11.96 12.304 11.935 12.051 11.83 11.688 12.188 11.736 11.977 12.466 11.952 11.653 11.727 12.159 12.028 12.079 11.986 12.385 11.982 12.102 12.286 12.292 12.141 12.695 12.124 12.636 12.578 12.004 12.804 12.735 12.33 12.176 12.456 11.952 13.002 12.25 12.192 11.617 12.013 12.169 12.026 12.109 11.748 11.877 11.525 12.171 11.75 11.989 12.259 12.612 12.217 12.445 12.484 12.098 12.699 11.914 11.858 11.708 11.888 12.163 12.472 12.271 12.446 11.463 11.983 11.706 11.932 11.699 12.636 12.585 12.048 11.598 13.029 12.97 11.819 12.037 11.712 11.98 11.992 11.91 11.863 12.356 11.851 12.311 11.903 12.619 12.18 12.169 12.309 11.95 11.996 12.088 12.281 11.507 11.653 12.1 12.002 11.951 12.061 12.162 11.699 12.215 12.238 12.686 12.053 12.4 12.114 11.754 12.575 12.004 11.843 12.064 11.921 12.069 12.659 11.6 11.908 12.278 12.081 12.491 11.961 12.35 11.887 11.895 12.197 12.538 12.605 12.359 12.273 12.147 11.742 11.743 12.046 12.524 12.503 12.605 12.011 12.115 12.345 12.107 11.841 12.243 12.576 11.897 12.44 11.958 12.603 11.631 11.605 12.819 12.237 12.133 12.627 12.041 11.58 12.157 11.87 12.235 12.068 12.512 11.754 12.433 12.203 12.21 12.555 12.376 12.219 12.756 12.724 12.136 11.722 12.11 11.955 12.37 12.152 11.984 12.614 12.495 12.143 12.097 12.89 12.407 12.354 12.256 11.769 11.931 12.175 12.084 12.194 12.109 11.991 12.129 12.056 12.098 12.586 11.888 12.464 12.142 12.369 12.215 12.228 11.995 12.064 11.738 11.797 12.069 12.335 12.562 12.274 12.103 12.293 12.039 11.637 11.948 12.801 12.638 12.391 12.318 12.516 11.48 12.401 12.158 12.588 12.129 12.015 12.297 12.303 12.384 11.865 12.218 12.401 12.562 12.148 12.231 12.482 12.024 12.084 11.959 12.218 12.144 11.898 12.058 11.93 12.063 12.357 12.183 12.281 12.374 12.184 12.211 12.41 12.551 12.282 12.442 12.375 12.426 12.297 12.089 11.628 12.42 12.794 487.0986000_MZ Citicoline Un 1.0 None None None None Citicoline is an essential intermediate in the biosynthetic pathway of structural phospholipids in cell membranes, particularly phosphatidylcholine. Once absorbed, citicoline is widely distributed throughout the body, crosses the blood-brain barrier and reaches the central nervous system (CNS), where it is incorporated into the membrane and microsomal phospholipid fraction. Citicoline activates biosynthesis of structural phospholipids of neuronal membranes, increases brain metabolism, and acts upon the levels of different neurotransmitters. Thus, citicoline has been experimentally shown to increase norepinephrine and dopamine levels in the CNS. Owing to these pharmacological mechanisms, citicoline has a neuroprotective effect in hypoxic and ischemic conditions, decreasing the volume of ischemic lesion, and also improves learning and memory performance in animal models of brain aging. In addition, citicoline has been shown to restore the activity of mitochondrial ATPase and membrane Na+/K+ATPase, to inhibit activation of certain phospholipases, and to accelerate reabsorption of cerebral edema in various experimental models. Citicoline has also been shown to be able to inhibit mechanisms of apoptosis associated to cerebral ischemia and in certain neurodegeneration models, and to potentiate neuroplasticity mechanisms. Citicoline is a safe drug, as shown by the toxicological tests conducted, that has no significant systemic cholinergic effects and is a well tolerated product. (PMID: 17171187). C14H26N4O11P2 None None None 12.923 11.993 11.793 12.277 12.146 12.543 12.592 12.459 12.886 12.04 12.159 12.127 12.635 12.587 12.461 12.488 12.521 12.02 12.098 12.417 12.383 12.891 13.322 12.887 12.123 12.412 12.196 13.059 11.931 12.127 12.098 11.93 12.602 12.437 12.398 12.369 12.393 13.379 12.774 12.564 12.711 12.685 12.374 12.686 12.348 12.302 11.663 12.496 12.828 12.601 12.151 12.178 12.088 12.728 12.726 11.983 12.808 12.161 12.148 12.426 12.697 12.742 13.566 12.063 12.234 12.289 12.477 12.695 12.3 12.394 12.122 12.256 12.46 11.952 12.644 12.083 11.533 11.733 12.277 12.337 13.093 12.599 12.656 12.455 12.397 12.278 12.745 12.561 12.526 12.513 12.63 12.655 12.128 12.332 12.398 12.396 12.484 12.508 12.581 12.784 12.636 12.987 12.742 12.45 12.915 12.21 12.339 12.918 12.199 12.629 12.246 11.807 12.476 12.356 13.193 12.097 12.415 12.65 12.345 12.307 12.344 12.63 11.994 12.378 12.498 12.162 11.904 11.939 12.107 12.545 12.885 12.416 12.41 12.904 12.834 12.643 12.067 11.752 11.873 12.101 12.04 12.365 12.599 12.497 12.531 12.376 12.283 12.493 11.958 12.619 11.955 12.075 12.111 12.284 12.462 12.373 12.274 12.186 12.666 12.548 12.131 12.456 12.44 12.235 12.333 12.976 12.559 12.333 12.075 12.133 12.689 12.667 12.423 12.705 12.279 12.078 12.45 12.242 12.243 12.378 11.939 12.201 12.133 12.016 12.196 11.667 12.598 12.734 12.312 13.049 12.274 12.353 12.034 12.133 12.144 12.419 12.33 12.334 11.94 11.944 13.055 12.674 12.4 12.556 12.427 12.511 12.725 12.405 12.713 12.013 12.608 12.505 12.298 12.705 11.982 12.087 12.498 12.832 12.515 12.426 11.634 11.574 12.344 11.943 11.971 12.467 11.754 11.66 12.579 12.488 11.882 12.151 12.249 11.788 12.1 12.348 12.209 12.215 12.311 12.591 12.134 12.533 12.369 12.243 12.185 12.213 12.47 12.531 12.358 12.087 12.397 12.861 12.79 12.313 12.203 12.152 11.84 12.24 11.805 12.312 12.101 11.927 12.248 12.5 12.394 12.348 12.669 12.001 12.719 12.592 12.118 12.335 12.497 12.497 12.216 11.948 12.322 12.589 12.711 12.5 12.597 11.93 12.378 12.074 12.374 12.172 12.049 12.056 11.914 12.09 12.116 12.087 11.978 12.454 12.381 12.101 12.821 13.307 12.57 12.867 12.863 11.954 11.777 12.047 12.187 12.002 12.034 12.222 12.06 12.456 12.41 11.852 12.123 12.612 12.378 12.278 12.268 12.705 12.659 11.975 12.46 12.632 12.671 12.496 12.252 12.34 12.745 12.55 12.629 11.942 12.16 12.595 12.481 12.312 11.99 11.897 12.753 12.949 12.295 12.38 12.105 12.323 12.02 12.332 12.811 12.513 12.475 12.592 12.719 12.224 12.147 12.223 12.186 13.011 12.716 12.341 12.551 12.631 12.606 12.212 12.52 12.806 12.381 12.239 12.124 12.194 12.741 12.868 12.685 12.462 12.832 12.03 12.467 12.747 12.198 11.847 11.926 12.242 12.054 12.306 12.215 12.601 12.292 12.73 12.245 12.116 12.704 12.337 12.592 12.373 12.106 12.191 12.885 12.509 12.163 12.249 12.948 12.653 12.895 12.929 12.597 12.4 12.115 12.319 12.489 12.38 12.621 12.655 12.517 12.693 12.589 12.55 12.064 12.554 12.776 12.709 12.622 12.675 12.281 12.423 12.453 13.136 12.253 12.233 11.857 12.37 12.348 12.082 12.209 11.895 12.612 12.725 12.836 12.85 12.906 12.203 11.731 11.873 12.4 12.04 12.304 12.203 12.103 12.148 12.668 12.429 12.654 12.613 12.617 11.768 11.959 12.054 12.641 12.768 12.532 12.292 12.538 12.288 12.131 12.285 12.563 12.455 12.105 12.127 13.148 12.691 12.522 12.088 12.741 12.388 12.713 12.542 12.5 12.255 12.78 12.826 12.443 12.443 12.258 12.466 12.861 12.953 12.691 11.957 12.552 12.572 12.327 11.46 11.984 12.628 12.195 12.207 12.223 11.531 11.669 12.726 12.788 12.405 12.589 12.56 12.292 12.318 12.54 12.186 13.085 12.263 12.173 12.044 12.21 12.202 12.259 12.991 13.424 12.536 12.696 12.984 12.2 11.89 11.896 12.264 12.629 11.996 12.354 12.422 12.368 12.497 12.448 12.265 11.857 12.101 12.331 12.425 12.329 12.616 12.465 12.209 12.589 12.664 12.714 12.717 12.299 12.511 11.906 12.84 12.558 12.567 12.539 12.303 12.734 12.91 12.578 12.465 12.433 12.167 12.759 12.327 12.23 12.218 12.658 12.443 12.623 12.801 12.128 12.886 12.817 12.706 12.201 12.468 12.248 11.737 12.313 11.85 12.588 12.049 12.053 11.845 12.01 12.376 12.013 11.579 11.842 12.33 11.994 12.215 12.434 12.325 12.509 11.927 11.735 11.717 11.976 12.316 12.739 12.797 12.674 12.452 11.986 11.951 12.237 12.215 12.216 12.379 12.437 12.807 12.811 12.118 12.69 12.521 489.9917000_MZ dATP Un 1.0 None None None None C10H16N5O12P3 None None None 11.858 12.024 11.591 12.259 11.809 11.342 11.898 12.083 12.357 11.82 12.376 12.087 12.369 12.266 12.32 11.908 12.081 11.731 11.867 11.883 12.386 11.641 12.156 12.296 12.064 12.371 11.718 12.641 12.032 11.477 12.402 12.007 12.531 12.543 11.781 12.146 12.215 12.154 12.2 11.902 12.504 11.926 12.709 12.683 12.34 12.249 11.068 12.079 12.142 12.139 11.811 11.538 11.638 12.116 12.187 11.706 12.215 12.457 12.32 12.526 12.347 12.504 12.447 12.091 12.133 12.498 12.211 12.265 12.336 11.992 11.595 11.812 12.178 11.795 12.153 11.777 11.791 12.024 12.03 11.852 12.254 11.843 11.618 12.103 11.553 11.705 11.537 11.767 12.129 11.79 11.967 12.033 12.036 12.324 12.232 12.121 12.156 12.066 12.244 12.249 12.43 12.501 11.791 11.376 12.229 12.118 12.417 12.089 12.102 12.222 12.333 12.205 11.96 12.013 12.454 11.565 11.7 11.47 11.699 11.905 12.087 12.221 12.884 12.116 12.234 11.509 11.492 11.537 12.153 11.758 12.2 12.141 12.026 12.015 12.223 11.857 12.24 11.432 11.592 11.921 11.942 12.351 11.395 12.119 11.732 11.881 11.795 12.059 12.136 11.732 11.858 11.883 12.35 12.492 12.423 11.387 12.282 12.278 12.376 12.349 11.996 11.978 12.404 12.435 12.382 12.553 11.807 11.884 11.729 11.895 11.871 12.073 12.113 12.135 12.09 11.782 11.519 12.062 11.669 12.083 11.757 11.603 11.8 11.72 12.202 11.674 12.022 11.89 11.943 12.11 12.036 12.245 12.041 12.259 11.911 11.973 12.118 12.235 11.47 11.691 12.242 12.398 11.901 11.899 12.179 11.912 12.669 11.974 12.3 11.681 12.238 11.949 11.915 12.523 12.205 12.104 12.242 12.092 12.852 12.497 11.508 11.662 11.996 12.384 12.129 12.417 11.657 11.676 11.78 11.745 11.422 11.528 12.124 12.037 11.967 12.067 11.972 12.054 12.144 12.3 12.376 11.88 12.055 12.155 11.997 12.315 11.861 12.073 12.155 12.243 11.859 12.303 12.691 12.44 12.493 11.913 12.187 12.58 11.688 12.148 11.709 11.868 12.079 12.107 12.166 12.257 12.291 11.727 12.507 12.611 11.82 12.239 12.656 12.129 11.793 11.446 12.36 12.567 12.564 12.025 12.275 12.295 11.264 11.702 12.132 12.551 12.527 12.062 11.845 12.026 11.695 12.193 11.842 12.165 12.086 11.984 12.413 13.044 12.737 12.41 11.591 11.212 11.076 12.053 12.25 11.573 12.008 12.22 12.111 11.641 12.308 11.672 12.058 12.065 12.175 12.082 11.988 11.802 12.272 11.732 11.915 12.287 12.617 12.035 11.938 11.709 11.832 12.821 12.528 11.471 12.032 12.316 12.228 12.31 12.474 12.098 12.013 11.51 11.989 12.605 12.515 11.776 12.056 12.157 12.298 12.613 12.469 12.101 12.686 11.885 11.733 11.843 11.666 12.454 11.956 11.982 12.176 12.342 12.543 11.534 11.886 12.222 11.847 12.172 12.152 12.049 11.888 11.863 12.775 12.29 11.475 12.288 12.015 12.173 12.329 11.922 12.237 12.148 12.145 11.862 11.955 12.26 12.429 11.902 11.625 12.448 12.226 12.081 12.12 11.802 11.827 11.532 12.186 12.039 11.973 12.2 12.683 12.241 12.058 12.499 12.008 12.785 12.045 11.931 11.823 11.939 11.926 12.094 12.231 12.101 11.268 11.772 11.755 12.227 12.274 12.592 12.086 11.921 12.045 12.306 12.491 12.198 12.059 11.953 11.802 12.114 11.898 11.731 12.073 11.666 12.41 11.788 12.76 12.029 12.276 12.506 12.288 11.89 12.26 12.068 11.829 11.473 11.869 11.84 11.764 12.097 11.878 11.806 11.778 11.694 12.163 11.631 11.933 12.157 11.867 11.859 12.313 11.712 12.139 11.878 11.844 12.028 11.447 11.697 11.96 12.071 11.914 11.923 12.385 11.699 11.947 11.893 11.703 11.996 12.397 12.392 12.089 11.935 11.672 12.13 12.366 12.349 12.025 12.026 12.194 12.396 12.084 11.637 12.154 12.442 12.081 12.095 11.799 11.515 11.12 12.001 12.523 12.126 12.075 12.3 11.762 12.313 11.77 11.448 11.942 12.556 12.327 11.981 12.243 12.078 11.984 12.324 12.594 12.083 12.416 12.517 12.179 11.662 11.651 11.877 12.075 11.689 11.756 12.293 12.226 12.061 11.954 12.684 11.67 12.07 12.345 11.159 11.839 12.274 12.104 11.986 12.112 12.139 12.338 12.252 12.008 12.84 12.129 12.297 12.027 11.883 11.858 11.782 11.964 12.062 11.818 11.772 12.112 12.187 12.052 12.116 12.146 12.073 11.961 11.688 12.272 12.164 11.713 12.307 12.628 12.298 11.376 12.086 12.009 12.199 11.962 12.155 12.537 12.218 12.142 11.965 12.081 12.169 11.951 11.917 11.917 12.474 12.205 12.073 12.089 12.437 12.621 11.566 11.616 11.569 11.681 12.058 12.218 12.001 12.125 12.393 11.916 11.863 12.003 12.096 12.101 11.945 12.024 12.195 12.151 11.781 12.265 12.642 490.9770026_MZ 2'-Deoxyinosine triphosphate Un 1.0 None None None None C10H15N4O13P3 None None None 11.494 11.292 11.085 11.72 11.572 11.663 11.32 11.406 11.644 11.119 11.872 11.496 12.013 11.846 11.71 11.819 11.537 11.128 11.338 11.353 11.498 11.561 11.397 11.438 11.526 11.668 11.377 11.639 11.593 10.877 11.38 11.579 11.627 11.561 11.571 11.39 11.847 11.817 11.654 11.849 11.41 11.299 11.767 11.919 11.149 11.77 11.676 11.782 11.615 11.404 11.494 12.496 11.405 11.606 11.664 11.58 11.524 11.744 11.97 11.794 11.565 11.531 11.93 11.5 11.622 11.708 11.625 11.823 11.331 11.458 12.593 11.906 11.387 11.265 11.67 11.395 11.02 11.114 11.411 11.334 11.772 12.235 11.318 11.406 11.087 11.07 12.178 11.584 11.482 11.361 11.526 11.362 11.618 11.742 11.225 11.454 11.968 11.622 11.431 11.491 11.441 11.793 11.59 11.303 11.814 11.819 12.014 11.603 11.561 11.75 11.452 11.57 11.538 11.422 11.721 11.3 11.253 11.207 11.641 11.718 11.4 11.717 11.518 11.576 11.762 11.299 11.202 11.439 11.48 11.08 11.527 11.707 11.54 11.703 11.527 11.862 11.939 11.339 11.531 11.373 11.221 11.779 11.613 11.662 11.742 12.226 11.414 11.528 11.421 11.473 11.111 11.08 11.422 11.615 11.258 11.327 11.603 11.842 11.493 11.55 11.605 11.618 11.609 11.574 12.147 11.496 11.506 11.369 11.264 11.189 11.621 11.81 11.66 11.583 11.402 11.643 11.345 11.689 11.216 11.507 11.45 11.481 11.499 11.403 11.505 11.282 11.665 11.94 11.327 11.92 11.75 11.792 11.479 11.685 11.172 11.77 12.218 11.821 11.394 11.296 11.821 11.651 11.541 11.491 11.544 11.475 11.648 11.462 11.875 11.511 11.882 11.761 11.051 11.577 11.396 11.399 11.285 11.697 11.699 11.573 11.547 11.618 11.525 11.716 11.361 11.731 11.415 11.475 12.185 11.321 11.587 12.105 11.752 11.299 11.574 11.636 11.588 11.728 11.454 12.265 11.383 11.701 11.55 11.365 11.264 11.667 11.627 11.385 11.081 11.587 11.388 12.001 12.292 11.981 11.745 11.433 11.18 11.607 11.131 11.666 11.532 11.333 11.587 11.531 11.364 11.569 11.583 11.567 11.752 11.366 11.232 11.665 11.77 11.471 11.678 11.448 11.851 11.915 11.598 11.623 11.933 11.195 11.176 11.356 11.702 11.715 11.541 11.612 11.508 11.444 11.647 11.653 11.7 11.606 11.582 11.597 11.691 11.916 11.583 12.157 11.052 11.249 11.109 11.523 11.794 11.208 11.42 11.659 11.549 11.505 11.715 11.776 11.36 11.532 11.63 11.576 11.573 11.619 11.431 11.431 11.462 11.654 11.651 11.828 11.599 11.445 11.545 11.836 11.47 11.379 11.818 11.885 11.541 11.317 11.49 11.103 11.711 11.71 11.494 11.888 11.83 11.458 11.474 11.633 11.66 11.585 11.822 11.482 11.786 11.557 11.543 11.796 11.3 11.785 11.612 11.651 11.528 11.413 11.919 11.386 11.644 11.596 11.425 11.601 11.598 11.515 11.563 11.458 11.61 11.816 11.278 11.499 12.024 11.868 11.766 11.585 11.305 11.51 11.611 11.724 11.571 11.653 11.692 11.645 11.111 11.422 11.826 11.469 11.868 11.373 11.447 11.124 11.456 11.3 11.406 11.626 12.028 11.313 11.811 11.929 11.708 11.638 11.146 11.422 11.318 11.21 11.61 11.799 11.54 11.477 11.233 11.408 11.071 11.521 11.942 11.858 11.548 11.725 11.421 11.712 11.871 11.776 11.753 11.259 11.349 11.375 11.39 11.519 11.458 11.384 12.091 11.652 11.748 12.074 11.675 11.614 11.415 11.417 11.835 12.05 12.815 11.241 11.509 11.488 11.227 11.808 11.647 12.628 11.2 11.438 11.436 11.239 11.858 11.998 11.95 11.422 11.721 11.421 11.657 11.551 11.828 11.24 11.222 11.226 11.65 11.533 11.573 11.475 11.756 11.416 11.506 11.141 11.387 11.754 11.725 12.134 11.756 11.381 11.151 11.48 11.495 12.115 11.481 11.468 11.517 11.484 11.874 11.617 11.795 11.65 11.392 11.612 11.386 11.24 11.624 11.224 11.494 11.82 11.271 11.53 11.307 11.283 11.291 11.484 11.494 11.36 11.722 11.35 11.724 11.289 11.371 11.562 11.876 12.229 11.968 12.05 11.444 11.25 11.345 11.404 11.755 11.313 11.43 11.899 11.599 11.588 11.633 11.714 11.202 11.558 11.884 11.242 11.47 11.698 11.478 11.652 11.618 11.521 11.551 11.552 11.738 11.755 11.342 11.673 11.574 11.427 11.448 11.443 11.8 11.562 11.332 11.357 11.453 11.683 11.356 11.729 11.552 11.437 11.487 12.068 11.384 11.56 11.537 11.705 11.667 12.166 11.062 11.432 11.101 11.325 12.564 11.556 11.67 11.858 11.776 11.444 11.649 11.849 11.465 11.094 11.354 11.768 11.491 11.54 11.228 11.781 11.989 11.476 11.701 11.285 11.444 11.606 11.873 11.667 11.44 11.649 11.553 11.44 11.881 11.756 11.738 11.566 11.947 11.326 11.721 11.023 11.535 11.837 512.3158000_MZ LysoPC(16:1(9Z)) Un 1.0 None None None None LysoPC(16:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(16:1(9Z)), in particular, consists of one chain of palmitoleic acid at the C-1 position. The palmitoleic acid moiety is derived from animal fats and vegetable oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. C24H48NO7P None None None 12.002 11.685 11.79 11.229 11.443 12.326 11.755 11.927 11.609 11.675 11.485 11.669 11.363 11.227 11.383 11.414 11.454 12.122 11.931 11.254 11.66 11.355 11.822 11.459 12.404 12.124 12.413 11.341 11.682 11.875 11.209 11.728 11.756 11.61 11.672 12.222 11.845 11.374 11.574 11.436 11.929 11.824 11.672 11.22 11.218 11.463 12.672 11.517 11.442 11.402 11.405 11.565 11.726 11.482 11.982 11.692 11.641 11.445 11.448 11.419 11.23 11.379 11.415 11.568 10.938 11.841 11.415 11.453 11.546 11.655 11.581 11.676 11.543 12.123 11.062 12.059 12.18 12.33 11.634 11.833 11.256 11.172 11.802 11.789 12.1 11.764 11.463 11.817 11.786 11.455 11.216 11.463 11.593 11.435 11.459 11.621 11.853 11.804 11.585 11.704 11.144 11.404 11.455 11.734 11.831 11.723 11.431 11.73 11.769 11.753 11.695 11.316 12.011 11.783 11.311 11.909 11.994 11.938 12.055 11.345 12.081 11.93 11.781 11.433 11.814 11.342 11.379 11.82 11.67 12.082 11.804 11.514 11.915 11.217 11.735 11.466 11.5 12.086 11.338 12.113 11.316 11.516 11.684 11.127 11.797 11.642 11.631 11.686 11.645 12.025 11.96 12.157 11.898 11.408 11.956 11.849 11.331 11.668 11.535 11.309 11.745 11.331 11.382 11.794 11.345 11.643 13.002 11.996 12.38 11.707 11.574 11.317 11.425 11.842 11.204 11.461 11.723 11.472 11.539 11.617 11.683 11.725 11.622 11.582 11.349 11.587 11.96 11.405 11.62 11.619 11.481 11.769 11.406 11.319 11.855 11.597 11.709 11.406 11.478 12.128 11.414 11.705 11.839 11.655 11.72 11.865 11.325 11.551 11.699 12.434 11.578 11.41 12.098 11.582 11.558 11.698 11.618 11.199 11.382 11.467 11.794 11.098 11.435 11.568 11.696 11.198 11.495 11.513 11.712 12.125 12.48 11.744 11.348 12.055 12.055 12.018 11.809 11.95 11.419 11.422 11.57 11.319 11.796 11.814 11.602 11.169 11.875 11.768 11.622 11.645 11.575 11.553 11.355 11.156 11.132 11.545 11.877 11.829 11.891 11.991 11.716 12.103 11.707 12.24 11.967 11.812 11.416 11.423 10.964 11.313 11.631 11.383 11.929 11.702 11.22 12.363 11.583 11.315 11.567 11.723 11.327 11.483 11.998 11.454 11.541 11.303 11.742 11.179 11.795 11.749 11.463 11.325 11.93 11.617 11.875 11.439 11.637 11.112 11.453 11.589 11.724 12.162 12.022 11.645 11.093 11.738 11.625 11.527 11.674 11.742 11.304 11.38 11.95 11.549 11.721 11.567 11.577 11.818 11.605 11.552 12.146 11.489 11.728 11.735 11.869 12.208 12.044 11.796 11.882 13.293 11.428 11.153 11.796 11.491 11.638 12.196 11.606 11.826 11.799 11.018 11.508 11.585 11.81 11.198 10.705 11.467 11.133 11.183 11.21 11.288 11.618 11.915 12.028 11.515 12.142 11.827 11.304 11.767 11.759 11.57 11.638 11.775 11.927 11.336 11.296 12.001 11.574 11.737 11.898 11.929 11.327 11.675 11.587 11.213 11.339 11.855 11.781 11.645 11.436 11.715 12.104 11.794 11.542 11.691 11.847 11.659 11.45 11.802 11.763 12.077 11.69 12.179 11.17 11.967 11.945 12.069 10.717 11.641 11.341 11.401 11.947 11.455 12.16 11.746 12.456 11.832 11.773 11.42 11.902 11.343 12.162 11.608 12.199 11.474 11.494 11.61 11.673 11.416 11.545 11.637 11.707 12.367 11.858 12.014 11.945 11.677 12.135 12.045 11.818 12.252 11.756 12.388 11.419 11.491 11.517 11.537 12.043 11.988 11.497 11.498 11.249 11.988 11.608 11.653 11.982 11.811 11.501 11.349 11.999 11.943 11.89 11.586 11.584 11.515 11.53 11.661 11.513 11.467 11.589 11.634 11.235 11.551 11.906 12.009 11.116 11.262 11.534 11.755 11.376 11.758 11.483 11.714 11.854 11.587 11.728 11.265 11.93 11.655 11.679 11.649 11.417 11.832 11.485 11.676 11.754 11.886 11.372 12.237 11.402 11.328 12.07 11.803 12.016 12.13 12.178 11.557 11.825 11.743 11.651 11.57 11.747 11.984 11.686 12.241 11.23 11.782 11.175 11.897 11.436 11.477 11.031 10.925 10.936 11.636 11.228 10.84 12.132 12.054 11.697 11.587 11.517 11.616 11.781 11.136 11.37 12.123 11.721 11.362 11.79 11.826 11.315 12.343 11.824 11.229 11.245 11.639 11.108 12.072 11.965 12.255 11.356 11.641 11.763 11.168 11.343 11.153 11.884 11.421 11.813 11.534 11.756 11.787 11.556 11.569 11.52 11.239 11.554 11.94 11.543 11.505 11.721 11.63 11.602 11.571 11.674 11.229 11.857 11.958 12.362 11.591 11.19 12.355 11.683 11.855 11.557 11.992 11.489 11.277 11.516 12.254 11.901 11.613 11.643 11.439 12.12 11.223 11.214 12.523 11.766 11.865 11.625 11.361 10.95 11.753 12.013 11.79 11.44 11.839 11.644 11.115 11.52 12.021 11.519 11.533 11.323 12.428 11.593 11.139 493.9876000_MZ Dihydroneopterin triphosphate Un 1.0 None None None None The biosynthesis of tetrahydrobiopterin (BH4) from dihydroneopterin triphosphate (NH2P3) was studied in human liver extract. The phosphate-eliminating enzyme (PEE) was purified approximately 750-fold. The conversion of NH2P3 to BH4 was catalyzed by this enzyme in the presence of partially purified sepiapterin reductase, Mg2+ and NADPH. The PEE is heat stable when heated at 80 degrees C for 5 min. It has a molecular weight of 63 000 daltons. One possible intermediate 6-(1'-hydroxy-2'-oxopropyl)5,6,7,8-tetrahydropterin(2'-oxo-tetrahydropte rin) was formed upon incubation of BH4 in the presence of sepiapterin reductase and NADP+ at pH 9.0. Reduction of this compound with NaBD4 yielded monodeutero threo and erythro-BH4, the deuterium was incorporated at the 2' position. This and the UV spectra were consistent with a 2'-oxo-tetrahydropterin structure. Dihydrofolate reductase (DHFR) catalyzed the reduction of BH2 to BH4 and was found to be specific for the pro-R-NADPH side. The sepiapterin reductase catalyzed the transfer of the pro-S hydrogen of NADPH during the reduction of sepiapterin to BH2. In the presence of crude liver extracts the conversion of NH2P3 to BH4 requires NADPH. Two deuterium atoms were incorporated from (4S-2H)NADHP in the 1' and 2' position of the BH4 side chain. Incorporation of one hydrogen from the solvent was found at position C(6). These results are consistent with the occurrence of an intramolecular redox exchange between the pteridine nucleus and the side chain and formation of 6-pyruvoyl-5,6,7,8-tetrahydropterin(tetrahydro-1'-2'-dioxopterin) as intermediate. PMID: 3930838. None None None 11.313 11.634 11.189 12.144 11.88 11.279 11.798 11.995 11.992 11.226 12.198 11.68 12.33 12.017 12.125 12.016 11.833 11.181 11.809 11.618 11.763 11.456 11.578 11.649 11.727 12.155 11.373 12.296 11.462 10.936 11.743 11.653 11.714 11.668 11.732 11.727 12.149 12.193 11.535 12.055 11.454 11.541 12.109 12.204 11.724 11.793 10.871 11.972 11.995 11.919 11.888 11.074 11.396 11.795 11.79 11.867 11.838 12.323 11.989 11.929 12.215 11.868 12.102 11.977 12.259 11.755 11.884 11.989 11.845 11.913 11.294 11.181 11.427 11.096 11.48 11.332 11.106 11.188 11.635 11.391 12.233 11.639 11.367 11.737 11.185 11.185 11.478 11.451 11.489 11.651 11.663 11.371 11.775 12.065 11.401 11.418 11.583 11.388 11.916 11.752 11.981 11.792 11.638 11.67 11.851 11.382 11.672 11.872 11.618 11.978 11.884 11.62 11.782 11.539 12.268 11.155 10.944 11.497 11.618 11.71 11.469 11.781 11.776 11.962 11.898 11.371 11.365 11.229 11.587 11.221 11.685 11.793 11.239 11.917 11.978 11.374 11.866 11.067 11.288 11.471 11.666 12.178 11.114 12.033 11.257 11.148 11.373 11.442 11.809 11.432 11.259 11.342 11.888 12.044 11.392 11.12 11.767 12.047 11.759 11.776 11.603 12.004 12.197 11.609 11.436 11.746 11.485 11.267 11.018 11.518 11.579 12.294 12.188 11.756 11.743 11.713 11.519 11.566 11.075 11.622 11.295 11.349 11.602 11.115 11.473 11.395 11.896 12.019 11.196 11.561 11.795 11.948 11.357 11.788 11.271 11.738 11.314 11.671 11.584 11.444 12.126 11.764 11.973 11.933 11.516 11.41 12.067 11.683 12.095 11.498 12.106 12.024 11.269 11.935 11.685 11.93 11.454 12.073 12.103 12.061 11.532 11.6 11.75 11.915 12.103 12.042 11.584 11.65 11.277 11.197 11.148 10.914 12.097 11.178 11.855 11.358 11.492 11.689 12.058 11.88 11.508 11.957 11.684 11.472 11.734 12.048 11.652 11.283 10.854 11.67 11.328 11.73 11.915 12.062 12.154 11.695 11.472 11.27 11.093 11.557 11.872 11.275 11.813 11.512 11.497 11.832 11.625 11.848 12.419 12.019 11.63 11.847 12.322 11.775 11.514 11.145 12.05 12.416 11.807 11.635 11.779 11.359 11.009 11.453 12.103 12.181 11.835 11.712 11.4 11.755 11.73 11.839 11.296 11.655 11.809 11.741 12.001 12.414 11.963 12.086 11.66 10.686 10.804 11.757 12.148 11.297 11.841 11.7 11.509 11.493 12.015 11.772 11.519 11.957 11.295 11.818 11.725 11.576 11.653 11.496 11.537 11.802 11.696 11.479 11.313 11.667 11.9 12.298 11.871 11.157 12.246 12.432 11.655 11.644 11.449 11.271 11.753 11.298 11.74 11.913 11.679 11.379 11.757 11.877 12.165 11.545 11.992 11.709 12.085 11.858 11.446 11.401 11.394 11.858 11.745 11.801 11.948 11.67 11.325 11.263 11.886 11.778 11.547 11.62 11.683 11.921 11.897 11.638 11.942 11.914 11.295 11.779 11.781 11.899 11.98 11.613 11.152 11.62 11.734 12.208 11.722 11.466 11.941 11.66 11.036 11.528 12.221 11.588 11.696 11.457 11.423 11.042 11.899 11.37 11.599 11.644 11.993 11.063 12.362 12.456 11.885 11.763 11.271 11.7 11.21 11.602 11.593 11.72 11.401 11.748 10.666 11.922 11.119 11.607 11.539 12.014 12.071 11.867 11.179 12.159 11.752 11.611 11.576 11.304 11.702 11.546 11.505 11.5 11.27 11.452 12.015 11.309 11.782 11.554 11.796 11.78 11.476 11.125 11.743 11.784 11.141 10.996 11.444 11.485 11.581 11.586 11.72 11.354 11.33 11.463 11.876 11.616 11.645 11.603 11.392 11.301 11.944 11.339 11.771 11.403 11.676 11.408 11.235 11.173 12.122 11.815 11.868 11.408 12.207 11.341 11.498 11.406 11.721 11.543 11.52 11.868 11.752 11.582 11.131 11.503 11.862 11.862 11.761 11.684 11.84 12.017 11.777 11.453 11.642 12.002 11.498 11.419 11.435 11.487 11.085 11.36 11.711 11.678 11.763 12.075 11.057 11.125 11.26 11.208 11.821 11.942 11.906 11.545 12.145 11.728 11.63 11.647 11.863 11.436 11.663 11.919 11.533 11.387 11.418 11.744 12.01 11.27 11.776 11.879 12.074 11.833 11.96 11.946 11.313 11.569 12.312 11.039 11.57 12.233 12.146 11.745 11.689 11.771 11.871 11.79 11.968 11.997 11.63 11.904 11.862 11.824 11.671 11.883 11.663 12.227 11.331 11.161 11.804 11.806 11.582 12.273 11.754 11.104 11.796 11.251 11.845 11.771 11.548 11.695 11.778 11.838 10.783 11.88 10.922 11.986 11.742 11.496 11.98 11.901 11.769 11.45 11.915 11.963 11.417 11.379 11.717 12.446 12.129 11.606 11.324 12.248 12.432 11.164 11.934 11.561 11.501 11.989 12.432 12.191 11.955 11.653 11.914 12.031 12.307 12.34 12.277 11.826 12.133 11.398 11.871 10.883 12.279 12.133 494.3231446_MZ LysoPhosphatidylcholine (16:0) Un 1.0 None None None None LysoPC(16:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(16:0), in particular, consists of one chain of palmitic acid at the C-1 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. C24H50NO7P None None None 13.17 12.848 12.763 12.068 12.376 13.476 12.849 12.81 12.951 12.51 12.253 12.648 12.073 12.182 11.959 12.389 12.643 13.097 13.247 12.214 12.626 12.406 13.103 12.881 12.809 12.427 12.751 11.91 12.887 12.903 12.399 12.958 12.77 12.722 12.826 13.271 12.961 12.007 12.811 12.45 13.159 13.099 12.547 12.218 12.207 12.62 13.24 12.605 12.526 12.51 12.57 12.424 12.378 12.637 13.148 12.615 12.632 12.552 12.342 12.454 12.033 12.265 12.388 12.584 11.81 12.902 12.339 12.364 12.742 12.764 12.589 12.765 12.667 13.258 12.023 12.862 13.308 13.52 12.767 13.148 12.189 11.842 12.91 12.7 13.354 12.873 12.583 13.18 12.929 12.45 12.574 12.853 12.703 12.68 12.421 13.027 13.035 13.249 12.702 12.807 11.73 12.595 12.421 12.549 13.032 12.714 12.329 12.865 12.698 12.901 12.818 12.22 13.085 12.828 12.269 12.915 13.063 12.951 13.477 11.996 13.327 13.168 13.123 12.392 12.664 11.343 11.582 12.32 12.748 13.494 12.989 12.48 13.297 12.318 12.588 12.609 12.298 12.096 11.707 13.26 12.443 12.057 12.854 12.143 13.167 13.105 12.383 12.865 13.065 13.134 12.631 12.445 12.649 12.074 13.09 13.118 12.296 12.592 12.663 12.29 12.639 12.259 12.276 12.6 12.331 12.858 12.516 13.077 13.413 12.775 12.922 12.364 12.326 13.071 11.939 12.38 13.176 12.888 12.594 12.541 12.817 12.928 12.769 12.532 12.531 12.287 13.091 12.58 12.52 12.834 12.584 12.952 12.158 12.216 13.095 12.786 12.953 12.545 12.428 13.257 12.94 12.994 12.77 12.74 12.748 12.922 12.569 12.629 12.807 13.278 12.701 12.505 12.836 12.759 12.484 12.903 12.882 12.412 12.387 12.543 11.32 10.996 12.769 12.554 12.843 12.164 11.695 11.736 12.953 13.637 12.585 12.942 12.299 13.302 13.094 12.908 12.993 13.041 12.184 12.103 12.44 12.286 12.626 12.688 12.541 12.019 12.931 12.421 12.155 12.682 12.562 12.764 12.358 11.732 11.623 12.739 12.967 12.921 12.905 12.958 12.885 13.043 12.309 13.414 13.068 13.044 12.465 12.278 11.597 12.532 12.766 12.235 12.927 12.659 12.016 13.46 12.586 11.827 12.626 12.88 12.461 12.217 12.642 12.494 12.646 11.933 12.885 12.127 12.792 12.591 12.467 12.226 12.964 12.564 12.784 12.239 12.622 11.662 12.347 12.71 12.827 12.928 12.719 12.706 12.083 12.525 12.67 12.536 12.921 12.903 12.11 12.081 12.975 12.449 12.487 12.397 12.452 12.883 12.649 12.027 13.228 12.363 12.885 12.982 13.14 13.245 12.971 12.991 13.147 12.412 12.175 11.803 13.065 12.588 12.366 13.275 12.384 12.883 12.623 11.848 12.42 12.648 13.008 12.24 11.458 12.461 12.2 12.324 12.265 12.223 12.589 13.167 13.024 12.561 13.255 12.811 12.192 12.99 12.365 12.348 12.724 12.86 13.108 12.077 12.611 13.039 12.723 12.994 12.956 13.121 12.478 12.929 12.926 12.284 12.239 13.196 12.385 12.812 12.42 12.65 13.142 12.966 12.487 12.782 12.748 12.615 12.465 12.696 13.043 13.212 12.781 13.005 12.385 13.128 13.018 13.456 11.814 12.62 12.397 12.456 13.05 12.423 13.42 12.953 13.645 12.894 12.825 12.409 12.884 12.513 12.916 12.821 13.27 12.331 12.439 12.52 12.674 12.291 12.324 12.551 12.679 13.462 12.979 12.936 12.877 12.522 13.325 13.334 12.935 13.235 13.005 13.498 12.474 12.719 12.477 12.396 13.118 12.978 12.728 12.732 11.921 13.131 12.939 13.068 12.997 13.155 12.738 12.136 13.059 13.13 13.032 12.459 12.682 12.383 12.594 12.622 12.512 12.596 12.602 12.577 12.226 12.938 13.145 13.236 12.191 12.257 12.692 11.934 12.244 12.927 12.548 12.783 12.966 12.428 13.089 12.342 13.293 12.888 12.842 12.755 12.752 13.19 12.527 12.544 12.882 13.157 12.577 13.222 12.549 12.312 13.243 13.025 13.167 13.194 13.152 12.203 12.919 12.717 12.553 12.602 12.753 12.688 12.913 13.408 12.342 12.901 12.416 13.031 12.599 12.664 11.749 11.899 11.555 12.697 12.112 11.661 13.075 12.944 12.837 12.598 12.211 12.713 12.777 11.959 12.333 13.206 12.749 12.324 12.97 12.799 12.363 13.433 12.937 12.318 12.155 12.732 12.056 13.168 13.117 13.296 12.04 12.647 12.593 12.131 12.479 11.982 13.018 12.322 12.791 12.344 12.673 12.709 12.535 12.536 12.704 12.301 12.151 12.765 12.629 12.868 12.778 12.824 13.075 12.81 12.894 12.124 12.867 13.094 13.179 12.518 11.363 13.448 12.569 12.879 12.242 13.002 12.097 12.195 12.572 13.223 12.646 12.392 12.257 12.409 13.348 11.917 12.016 13.281 12.125 12.982 12.678 12.172 11.777 12.26 12.681 12.606 12.35 12.728 12.717 12.396 12.461 13.009 12.307 12.705 12.313 13.698 12.845 12.266 498.2885195_MZ Taurochenodesoxycholic acid Un 1.0 None None None None Taurochenodesoxycholic acid is a bile acid formed in the liver by conjugation of chenodeoxycholate with taurine, usually as the sodium salt. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). C26H45NO6S, Taurodeoxycholic acid, Tauroursodeoxycholic acid None None None 18.325 19.851 20.674 18.645 20.069 16.783 18.239 17.85 19.005 19.476 18.843 19.276 18.767 17.675 18.069 17.649 19.054 21.295 19.875 17.691 19.575 19.353 18.931 18.79 18.815 18.612 18.198 18.306 20.595 21.918 18.059 17.919 19.146 18.728 20.052 18.76 18.299 16.949 20.759 18.542 18.767 20.061 18.277 18.276 19.293 19.329 20.12 19.309 18.818 19.09 19.235 18.721 17.892 18.586 20.167 17.923 18.136 18.898 18.394 17.864 18.123 18.319 17.378 18.376 16.897 18.741 19.657 17.972 19.504 19.382 18.075 19.497 17.823 18.854 17.359 19.989 20.781 18.547 20.174 20.093 16.514 18.901 19.679 19.013 19.017 22.031 18.066 19.616 18.634 18.245 18.569 18.012 19.43 18.513 18.28 19.659 18.914 18.195 18.759 19.814 18.31 18.426 21.281 19.242 18.511 18.742 18.35 18.957 18.143 18.458 18.619 17.16 18.25 18.834 17.136 20.406 18.151 19.614 17.412 17.272 18.179 18.178 19.263 17.863 17.953 16.916 17.223 17.157 17.817 19.379 18.672 19.591 19.094 17.45 18.343 18.079 18.337 16.981 17.557 20.124 18.507 18.233 21.285 18.134 19.644 19.607 21.012 20.361 19.108 19.581 21.467 19.068 20.372 19.24 19.642 20.123 17.558 19.86 17.199 17.688 19.225 18.042 17.834 20.321 17.598 19.132 19.2 19.393 20.403 21.146 19.258 18.46 18.551 18.603 18.601 19.364 19.83 19.397 21.595 19.83 19.844 19.712 20.408 18.098 20.323 18.275 18.756 19.209 20.762 19.615 17.794 19.664 21.29 19.018 20.855 20.563 20.31 18.652 18.206 20.215 18.895 19.054 19.559 19.934 21.2 20.771 18.823 19.646 18.368 20.19 18.86 18.706 21.758 19.089 20.519 19.545 19.888 17.979 18.983 18.132 17.956 17.667 18.009 18.062 18.299 17.168 18.56 18.42 19.424 19.493 18.843 18.527 19.567 19.732 17.508 17.032 19.177 19.225 18.338 19.17 20.01 17.254 19.435 20.376 18.446 18.36 19.697 20.708 21.364 17.028 20.091 17.212 17.937 17.693 17.869 17.605 20.296 20.131 21.327 18.634 20.475 20.426 16.695 18.772 20.401 19.152 19.389 18.158 16.97 19.293 20.216 19.183 17.637 19.946 18.77 20.329 18.319 17.728 18.966 19.715 18.045 20.945 21.925 19.537 19.003 18.438 19.738 19.663 20.101 18.062 17.917 18.846 21.43 18.768 19.446 18.588 17.184 17.967 18.378 17.569 18.829 21.792 21.596 19.599 17.352 21.262 20.396 19.353 18.164 19.231 18.203 18.233 20.937 18.875 21.031 20.344 20.432 19.825 19.457 20.57 19.212 17.982 18.09 18.152 18.784 18.073 17.79 18.876 18.497 19.448 17.372 17.921 19.175 17.957 18.899 20.198 17.348 17.859 18.819 18.222 17.264 18.318 19.773 17.581 17.997 18.174 18.117 19.372 18.991 17.673 17.838 19.578 18.555 18.564 17.696 17.906 18.374 18.3 20.35 20.943 19.677 21.033 18.383 19.097 17.11 19.503 19.22 17.207 18.962 19.475 18.753 19.998 18.334 18.786 17.866 17.82 19.853 18.22 18.182 19.041 19.146 17.886 19.505 20.507 21.258 18.841 18.366 21.128 19.019 19.814 18.183 19.279 17.725 20.592 19.152 18.66 18.149 20.442 18.14 18.384 19.637 19.015 20.228 19.108 18.41 19.712 19.136 18.872 20.178 18.531 18.562 17.615 19.749 19.57 19.063 18.787 18.755 19.002 20.706 17.092 19.024 18.817 18.893 19.879 20.055 20.051 18.135 18.047 18.811 19.202 17.588 18.378 17.743 18.112 17.964 17.291 19.79 19.506 18.385 18.715 18.763 21.949 17.519 17.963 18.353 18.05 17.735 19.188 19.935 18.535 17.748 17.557 19.539 18.177 18.818 17.763 18.513 19.819 20.519 19.882 17.309 19.255 19.514 20.247 18.158 18.219 17.196 16.681 17.827 17.51 19.909 20.031 19.106 18.007 18.578 17.712 19.165 17.509 19.138 18.616 19.307 18.195 19.35 18.821 18.841 19.355 19.063 18.819 19.084 18.122 20.024 19.211 18.462 20.13 19.167 20.931 18.208 18.337 19.404 18.793 20.767 20.763 19.177 20.644 17.114 18.722 18.579 19.933 17.833 19.304 18.448 18.011 18.712 20.27 17.194 17.202 20.193 20.472 18.863 18.379 19.264 18.084 18.448 17.475 17.6 19.134 19.055 17.028 18.552 20.279 17.313 17.311 18.275 17.521 18.015 19.323 18.478 19.527 18.283 20.1 18.052 18.302 20.822 18.517 18.388 17.474 18.402 18.909 18.059 18.108 18.558 19.316 19.035 17.839 17.887 17.349 18.056 21.125 19.321 17.843 18.747 19.567 18.324 19.16 19.904 18.638 18.246 19.774 22.173 17.912 17.203 19.002 19.553 17.803 18.288 20.609 17.676 17.652 17.645 20.468 16.781 17.974 17.993 18.944 20.53 17.728 17.713 20.352 19.428 19.267 21.25 17.633 17.252 18.012 18.044 19.022 20.069 20.344 17.834 17.726 17.852 18.192 17.951 18.381 18.099 20.061 17.627 18.147 503.1614319_MZ Maltotriose Un 1.0 None None None None Maltotriose is a common oligosaccharide metabolite found in human urine after maltose ingestion or infusion (PMID 6645121). Maltotriose is increased in Glycogen storage disease II (OMIM 232300) due to a mutation of the enzyme alpha-1,4-glucosidase (E.C. 3.2.1.20) (4286143). C18H32O16, Raffinose, Levan, 3-Galactosyllactose, Dextrin, 1-Kestose, Melezitose None None None 12.646 13.11 14.59 13.071 13.955 12.741 13.194 13.331 12.52 12.729 13.421 13.921 13.053 12.878 14.188 14.68 12.609 13.177 13.251 13.765 12.844 13.237 11.733 12.185 13.596 13.269 13.821 11.928 13.659 12.817 13.767 13.421 13.091 13.365 12.683 12.785 13.165 12.312 13.032 13.208 12.448 12.808 13.317 13.306 13.569 13.679 13.095 12.963 12.908 12.996 13.637 14.221 13.365 13.252 13.008 12.867 13.279 14.44 14.107 13.884 13.371 12.848 12.748 13.734 14.189 12.978 12.743 13.219 13.567 14.768 14.631 13.635 14.044 12.886 13.157 13.796 12.802 13.768 12.908 12.956 13.468 13.505 12.979 12.996 13.055 12.7 13.352 13.237 12.896 12.742 12.827 13.252 12.95 13.998 13.276 13.539 13.134 12.902 13.236 12.808 13.647 12.796 13.154 13.791 13.254 14.006 13.705 12.455 13.353 13.25 13.371 12.995 13.921 13.865 13.562 13.571 14.06 12.651 13.158 13.442 13.703 13.043 14.05 12.784 12.709 16.158 15.987 14.797 14.078 12.066 12.846 13.367 14.412 13.646 13.291 13.516 13.111 16.358 16.672 13.658 13.592 13.594 13.154 13.152 12.924 13.245 13.392 12.789 14.214 12.545 12.901 12.939 12.546 13.134 13.211 13.608 13.507 13.389 14.404 13.634 13.362 12.891 13.67 13.164 13.09 12.375 13.731 13.361 13.173 13.332 12.839 13.098 13.417 13.322 14.769 13.606 13.076 13.45 13.019 13.396 13.386 15.182 14.005 15.328 14.72 13.415 12.673 13.339 13.126 13.083 14.052 13.078 12.894 13.913 13.431 12.982 13.06 13.227 12.608 12.563 12.732 12.611 12.975 13.688 12.708 12.848 12.354 14.074 12.681 13.156 13.569 13.262 12.613 12.433 12.591 13.495 13.204 12.75 13.381 13.243 14.548 14.104 13.038 13.791 12.597 14.449 15.722 15.597 13.047 12.688 13.167 13.756 13.845 13.931 13.026 12.714 13.379 13.142 13.621 13.525 14.162 14.053 13.018 12.571 13.62 14.259 11.941 12.334 12.622 13.656 14.052 13.028 13.131 13.438 14.048 12.528 13.359 13.981 13.144 13.695 12.514 13.728 12.841 12.923 13.322 13.087 13.59 14.313 13.503 13.525 12.996 13.917 14.39 13.7 15.834 13.596 13.335 13.31 13.098 12.943 13.007 13.693 12.215 13.218 12.209 13.352 13.001 14.598 13.601 13.71 14.215 13.089 12.739 13.586 13.269 14.247 13.992 12.591 13.239 12.822 12.356 13.707 13.264 13.657 13.886 12.955 13.325 13.468 13.945 14.167 14.146 14.624 12.524 12.72 12.484 14.139 13.978 12.238 12.698 14.133 12.908 13.507 12.566 13.18 13.064 12.549 12.849 12.894 12.668 13.447 13.542 13.76 14.618 13.959 14.423 13.565 14.274 16.962 13.17 13.825 14.122 13.468 13.089 14.177 13.671 13.637 13.189 12.738 12.794 13.689 13.255 13.338 13.429 12.633 12.821 13.169 13.234 12.163 13.712 13.171 13.224 12.833 13.368 13.657 13.736 12.511 13.774 12.565 12.708 13.616 14.941 13.42 13.406 13.346 13.953 14.756 13.916 13.436 13.509 13.632 12.953 14.42 13.324 12.964 12.984 13.292 13.461 12.886 13.248 13.119 13.191 13.119 13.019 13.184 13.663 13.072 13.538 13.287 12.951 13.272 13.176 12.736 13.441 13.248 12.84 12.683 12.927 12.687 12.638 14.238 16.212 13.16 13.366 12.739 12.988 12.979 13.827 13.392 13.438 14.832 13.227 12.746 12.858 12.596 13.098 13.065 12.531 12.823 14.262 12.731 13.002 12.453 12.855 13.174 12.925 13.167 13.176 12.547 12.975 13.082 13.566 13.097 12.924 12.744 13.66 13.007 13.438 13.551 12.648 13.481 13.575 13.939 13.218 13.121 12.834 13.78 14.227 14.081 13.074 13.528 14.253 13.987 13.094 12.221 13.399 14.002 13.621 13.14 12.804 13.455 13.075 13.598 13.324 14.445 12.313 12.718 13.171 13.151 13.147 13.133 12.728 13.312 13.53 13.256 12.791 12.45 14.32 13.909 13.56 12.811 12.645 12.786 12.889 14.177 13.224 11.898 13.304 12.816 12.669 12.732 13.179 12.561 13.209 12.269 12.402 13.161 13.834 12.843 14.041 13.662 14.203 13.634 12.418 13.527 13.942 13.837 13.33 13.192 13.534 13.293 13.124 14.576 13.613 13.487 13.559 12.956 13.192 13.271 15.085 13.507 14.291 12.956 13.493 12.991 13.587 13.582 15.188 12.916 12.892 12.888 14.34 13.756 12.948 13.369 14.003 13.754 13.83 13.873 13.434 13.949 14.379 14.238 12.446 13.599 13.032 14.306 13.903 12.878 13.986 14.427 12.902 13.901 15.281 13.116 12.641 12.88 13.796 12.387 12.711 14.654 13.484 13.93 13.06 14.314 13.587 12.805 13.674 13.409 14.299 12.836 13.69 13.112 14.738 13.658 11.836 13.006 14.044 14.133 14.169 13.18 13.137 13.636 12.721 12.91 12.795 13.639 13.105 13.775 12.866 13.084 13.679 13.139 12.86 13.392 13.039 12.61 12.718 12.729 505.9878006_MZ Adenosine triphosphate Un 1.0 None None None None Adenosine triphosphate (ATP) is a nucleotide consisting of a purine base (adenine) attached to the first carbon atom of ribose (a pentose sugar). Three phosphate groups are esterified at the fifth carbon atom of the ribose. ATP is incorporated into nucleic acids by polymerases in the processes of DNA replication and transcription. ATP contributes to cellular energy charge and participates in overall energy balance, maintaining cellular homeostasis. ATP can act as an extracellular signaling molecule via interactions with specific purinergic receptors to mediate a wide variety of processes as diverse as neurotransmission, inflammation, apoptosis, and bone remodelling. Extracellular ATP and its metabolite adenosine have also been shown to exert a variety of effects on nearly every cell type in human skin, and ATP seems to play a direct role in triggering skin inflammatory, regenerative, and fibrotic responses to mechanical injury, an indirect role in melanocyte proliferation and apoptosis, and a complex role in Langerhans cell-directed adaptive immunity. During exercise, intracellular homeostasis depends on the matching of adenosine triphosphate (ATP) supply and ATP demand. Metabolites play a useful role in communicating the extent of ATP demand to the metabolic supply pathways. Effects as different as proliferation or differentiation, chemotaxis, release of cytokines or lysosomal constituents, and generation of reactive oxygen or nitrogen species are elicited upon stimulation of blood cells with extracellular ATP. The increased concentration of adenosine triphosphate (ATP) in erythrocytes from patients with chronic renal failure (CRF) has been observed in many studies but the mechanism leading to these abnormalities still is controversial. (PMID: 15490415, 15129319, 14707763, 14696970, 11157473). C10H16N5O13P3, dGTP None None None 12.001 13.093 13.039 12.352 12.276 12.15 13.117 12.235 12.473 12.992 12.213 13.043 12.408 12.807 12.468 12.191 13.362 12.812 12.74 12.868 13.006 13.461 13.017 13.516 12.664 12.75 13.441 12.709 12.938 13.357 13.808 12.797 14.237 14.164 12.882 13.061 12.975 12.926 14.063 12.16 14.271 13.202 14.555 12.897 14.011 13.933 11.77 14.029 12.384 12.323 12.902 12.165 12.059 12.521 13.362 11.956 13.202 13.364 13.558 13.958 12.299 13.011 13.691 12.675 12.76 14.106 12.965 13.174 13.919 13.557 13.272 13.011 13.914 13.184 13.275 13.025 13.622 14.618 13.811 12.97 12.573 12.5 13.094 14.36 13.568 13.973 12.617 12.512 13.415 12.414 13.51 14.096 13.56 13.407 13.004 13.304 12.793 13.942 13.061 13.349 12.432 13.823 13.142 12.309 13.193 13.447 13.434 12.388 13.299 13.03 13.953 14.074 13.268 13.45 12.477 12.334 13.621 12.663 13.385 12.128 13.43 13.147 13.039 12.503 12.545 11.886 12.081 13.915 13.389 13.303 12.33 12.814 13.66 13.496 12.852 12.773 13.509 11.906 12.121 13.003 13.02 12.554 12.606 12.985 12.909 13.525 13.139 13.539 13.68 12.962 13.508 12.632 12.719 12.784 14.07 13.661 13.727 12.804 13.776 13.925 13.899 12.63 13.057 13.514 13.065 13.042 12.745 13.036 13.03 12.779 13.137 12.687 12.737 12.375 13.19 12.268 13.371 12.909 12.78 12.849 13.606 13.754 13.313 13.324 12.994 12.208 12.881 13.014 13.653 12.791 13.515 13.444 13.59 12.158 13.341 13.201 12.771 13.196 12.01 12.074 13.798 13.552 13.255 13.257 13.398 13.201 13.444 13.297 13.1 12.857 13.437 12.797 13.118 13.489 13.294 13.411 13.723 13.638 14.176 13.367 11.711 12.043 12.826 12.653 12.345 12.175 12.006 11.982 12.696 13.495 12.511 13.231 13.199 13.482 12.708 11.905 12.976 13.161 13.231 12.7 14.619 12.577 13.4 13.368 12.65 12.745 12.907 12.646 13.742 13.659 13.371 12.49 13.047 13.26 12.526 13.526 13.069 13.493 13.245 12.442 12.367 13.427 12.56 13.092 12.846 13.303 14.182 13.251 12.456 13.108 12.897 12.968 12.732 13.158 12.137 13.508 12.519 12.932 13.922 13.335 13.247 14.174 12.833 13.23 12.239 13.08 13.654 13.438 13.519 13.012 12.084 13.736 13.624 13.844 13.493 13.205 13.509 13.492 13.742 13.015 12.545 13.76 13.048 12.966 13.62 12.883 13.174 12.943 13.853 13.765 12.37 12.08 12.692 13.048 13.235 13.004 13.026 13.501 13.803 12.02 12.44 12.615 14.208 12.962 12.728 11.923 12.001 13.328 13.9 11.754 12.697 13.24 14.265 14.031 13.271 13.186 11.997 13.826 12.634 13.343 12.587 12.686 12.728 13.352 13.389 14.63 13.672 12.597 13.351 12.354 13.018 13.316 12.503 13.386 12.414 12.839 13.128 12.956 12.519 12.116 12.459 13.316 12.67 12.46 13.989 12.66 13.014 13.055 13.519 13.371 14.094 13.7 13.552 13.596 12.523 14.259 14.678 13.123 12.961 12.626 12.528 14.744 13.285 12.576 12.673 13.819 13.234 13.29 12.967 12.623 12.606 12.04 12.764 13.068 12.835 13.441 13.812 14.374 12.512 13.208 12.695 14.415 13.354 12.342 12.473 12.152 13.274 13.132 13.647 13.182 11.49 12.144 12.897 12.945 12.783 13.922 13.582 12.407 13.245 13.725 14.273 12.418 12.993 13.288 12.94 14.079 12.669 12.505 14.218 12.304 13.372 12.319 14.536 13.697 13.347 14.213 13.739 13.389 13.499 13.692 12.168 13.231 12.981 12.689 12.917 13.105 12.566 12.234 12.984 13.03 14.183 13.614 13.21 13.058 12.603 12.906 12.557 12.897 12.803 12.693 12.322 14.213 12.294 12.665 12.193 12.576 13.53 13.113 13.249 12.566 12.927 13.366 13.193 13.28 13.352 13.132 12.841 12.499 12.786 13.21 13.969 13.649 13.699 12.745 12.871 13.28 13.337 12.294 13.982 13.76 13.127 14.064 12.759 13.465 12.545 12.499 14.739 12.668 13.016 13.534 13.879 13.446 13.272 12.82 13.082 13.599 13.97 12.804 13.652 13.618 12.775 13.399 13.623 13.514 14.736 14.12 13.373 12.424 12.789 12.47 13.286 13.571 12.073 13.94 13.379 13.281 12.835 14.847 14.28 13.097 13.399 11.838 12.906 12.724 12.23 12.968 12.934 12.745 13.303 13.102 12.21 14.224 12.931 13.185 12.899 12.832 12.868 12.498 12.474 12.539 12.996 12.925 13.425 13.525 14.587 12.756 12.903 13.851 12.659 12.12 12.801 14.192 13.805 13.62 13.957 13.697 11.845 13.641 14.332 13.962 13.109 13.547 13.55 13.44 13.568 12.924 12.31 12.839 13.228 13.05 13.132 13.018 12.121 13.274 13.189 12.637 12.692 12.993 12.295 12.329 12.496 12.557 12.95 13.204 12.705 13.471 13.051 13.237 12.63 12.862 12.941 13.361 13.078 13.645 12.796 12.447 12.502 14.427 508.3403723_MZ LysoPC(17:0) Un 1.0 None None None None C25H52NO7P None None None 16.172 15.605 15.555 14.165 14.428 16.676 15.6 15.367 15.326 14.984 14.991 15.352 14.695 14.911 13.929 14.671 15.112 15.343 15.424 14.777 15.115 14.393 15.437 15.126 15.444 14.905 15.572 13.634 15.417 15.081 14.849 15.397 15.447 15.301 15.271 15.935 15.64 14.017 15.362 14.602 15.875 15.526 15.252 14.517 14.697 15.295 15.853 14.951 14.975 14.773 14.622 15.29 15.538 15.313 15.659 15.243 14.84 15.318 15.103 15.199 14.082 14.71 14.502 14.949 13.964 15.702 14.826 14.908 15.352 15.42 15.362 15.45 15.248 15.647 14.63 15.643 15.698 16.155 15.065 15.442 14.526 14.184 15.745 15.617 15.875 15.472 14.818 15.494 15.287 14.697 14.511 15.303 15.116 15.047 14.223 15.275 15.504 15.704 15.095 15.344 14.005 14.894 14.889 15.066 15.571 15.549 15.115 15.389 15.618 15.584 15.291 14.489 15.991 15.56 14.331 15.06 15.775 15.988 16.29 14.346 15.899 15.858 15.878 15.092 15.423 13.477 14.04 15.273 15.199 16.399 15.703 14.998 16.458 14.881 15.277 15.143 14.301 14.203 14.048 15.933 14.858 14.316 15.163 14.221 15.534 15.581 14.285 15.082 15.721 15.723 14.957 15.4 15.296 14.439 16.016 15.721 14.916 15.184 15.613 15.119 15.564 14.543 14.939 15.17 14.641 15.524 14.755 15.653 16.108 15.088 15.176 14.561 14.828 15.613 14.458 14.905 15.852 15.093 14.617 15.511 15.572 15.648 15.524 15.214 14.821 14.789 15.81 14.987 15.37 15.32 15.263 15.641 14.448 14.651 15.445 15.082 15.773 14.946 14.597 15.613 15.635 15.2 15.377 15.358 15.271 15.221 15.007 15.139 15.512 15.468 15.028 14.276 15.0 15.069 14.895 15.212 15.392 15.081 14.803 14.875 13.256 12.807 14.985 15.168 15.178 14.708 13.685 13.64 15.683 16.492 15.7 15.903 14.799 16.17 15.922 15.583 15.444 15.863 14.992 14.628 15.332 14.68 15.228 15.264 15.205 14.118 15.614 14.554 14.273 15.568 15.044 15.098 14.6 14.064 13.604 15.282 15.57 15.862 15.476 15.655 15.327 15.907 14.719 16.444 15.897 15.195 14.809 15.024 13.788 14.949 15.337 14.8 15.407 15.433 14.609 16.164 15.432 13.767 15.201 15.412 14.852 15.157 14.958 14.967 14.983 14.341 15.474 14.855 15.566 15.881 15.182 14.68 15.43 15.185 15.254 14.77 15.751 13.633 14.905 14.992 15.705 15.606 14.935 15.383 14.737 14.988 14.893 14.948 15.77 15.55 14.123 14.401 15.801 15.437 15.272 15.041 15.056 15.603 15.361 14.526 16.304 15.091 15.582 15.498 15.773 15.934 16.239 15.455 15.888 15.243 14.539 14.459 15.78 15.049 14.297 15.009 14.63 15.628 15.282 14.242 15.195 15.31 15.614 14.879 14.023 15.284 14.733 14.878 14.826 14.539 15.31 15.649 15.844 15.147 15.997 15.609 14.752 15.812 14.932 14.613 15.113 15.262 15.43 14.387 15.252 15.771 15.209 15.763 15.729 15.571 15.071 15.616 15.098 14.415 14.213 16.05 15.252 14.973 14.545 14.757 15.813 15.825 15.027 15.324 14.761 15.639 14.884 15.193 15.398 15.793 14.978 15.71 14.625 15.149 15.652 15.965 13.922 14.689 14.858 14.787 15.612 15.122 16.277 15.307 16.575 15.499 15.447 14.708 15.581 14.57 15.223 15.3 16.418 14.669 14.677 15.212 15.691 14.718 14.842 15.41 15.399 16.561 15.83 15.406 14.882 14.529 15.721 15.596 15.757 15.8 15.605 16.477 14.844 15.135 15.131 15.048 15.463 15.177 14.919 14.895 14.241 15.811 15.378 15.47 15.676 15.896 15.138 14.639 15.955 15.873 15.864 15.338 15.392 14.764 14.992 15.118 14.401 14.923 14.782 15.167 14.385 15.406 15.588 15.713 14.678 14.556 15.274 14.18 15.074 15.928 15.246 15.424 15.658 14.986 15.634 14.555 15.552 15.152 15.385 15.458 15.703 15.796 15.176 14.858 15.452 15.568 14.957 15.567 14.674 14.748 15.589 15.588 15.566 16.054 15.657 14.447 15.439 15.487 15.255 15.336 15.447 15.424 15.472 15.756 14.98 15.175 14.655 15.371 15.194 15.136 14.122 14.067 13.762 15.158 14.478 14.302 16.028 15.437 15.291 15.22 15.104 15.373 15.211 14.355 14.815 15.943 15.371 15.016 15.645 15.394 14.729 16.523 15.466 14.756 14.748 15.072 14.354 15.876 15.786 15.994 14.442 15.208 15.14 14.32 14.777 14.312 15.198 14.716 15.579 14.648 15.273 15.03 15.157 15.321 15.087 14.605 14.866 15.444 15.289 15.504 14.676 15.379 15.594 14.735 15.899 14.007 15.19 15.038 14.712 14.839 12.91 15.783 14.756 15.73 14.47 15.27 14.0 14.427 14.977 15.442 14.419 14.333 14.799 14.853 15.363 13.975 14.222 15.211 13.618 15.373 15.184 14.145 13.556 13.659 14.315 15.362 14.586 15.235 14.89 14.317 14.604 15.113 14.304 14.649 14.198 16.225 15.26 14.515 514.2842602_MZ Taurocholic acid Un 1.0 None None None None Taurocholic acid is a bile acid and is the product of conjugation of cholic acid with taurine. Its sodium salt is the chief ingredient of the bile of carnivorous animals. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487 , 16037564 , 12576301 , 11907135 ) Taurocholic acid, as with all bile acids, acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as a cholagogue and cholerectic (a bile purging agent). Hydrolysis of taurocholic acid yields taurine, a nonessential amino acid. Taurocholic acid is one of the main components of urinary nonsulfated bile acids in biliary atresia. Raised levels of the bile acid taurocholate in the fetal serum in obstetric cholestasis may result in the development of a fetal dysrhythmia and in sudden intra-uterine death. (PMID: 3944741 , 11256973 ). C26H45NO7S, Tauroursocholic acid, Taurallocholic acid, Tauro-b-muricholic acid, Taurohyocholate None None None 21.101 21.474 21.924 20.989 21.527 20.824 21.039 20.032 20.92 21.808 21.057 21.283 20.912 20.228 20.643 20.572 21.329 22.16 21.889 21.02 21.7 21.156 20.868 21.499 21.587 21.772 21.145 20.149 22.207 22.15 20.475 21.12 21.152 20.993 21.735 20.919 20.779 20.475 21.652 20.979 20.936 20.979 20.87 20.588 21.695 21.606 22.032 21.576 20.991 21.036 21.644 21.456 20.311 21.155 21.394 21.136 20.31 21.141 21.178 20.65 20.726 21.085 20.626 20.952 19.648 20.968 21.073 21.224 21.334 21.512 20.482 21.622 21.025 20.781 21.022 21.667 22.058 21.596 21.489 22.033 20.207 21.148 21.276 20.955 20.853 22.131 20.961 21.805 21.031 21.009 21.762 21.144 21.722 21.172 20.699 21.906 21.256 20.787 21.181 21.354 20.753 20.899 22.01 21.147 21.004 20.961 20.958 20.953 20.949 21.189 21.001 20.216 21.191 21.251 19.9 21.378 20.744 20.94 20.548 20.381 21.221 21.062 21.495 21.18 20.951 19.797 19.659 20.251 21.136 21.397 21.172 21.694 21.648 20.649 20.869 20.438 20.734 19.636 20.5 21.257 21.222 20.757 22.192 20.472 21.464 21.762 21.779 21.927 21.333 21.437 22.187 21.873 21.31 20.957 21.596 21.635 20.035 21.288 20.391 20.276 21.653 21.27 20.986 21.844 21.871 21.735 21.8 21.253 21.441 21.759 21.919 20.858 21.162 20.554 21.404 21.313 21.506 22.006 22.177 21.181 21.935 21.462 21.335 20.849 21.542 20.904 20.894 21.296 21.892 21.249 20.536 21.367 22.004 21.315 21.776 21.704 22.137 21.473 20.71 21.546 21.25 20.949 21.405 21.592 22.004 21.629 20.824 21.874 21.06 21.321 21.019 21.285 21.931 21.465 21.725 21.44 21.486 21.286 20.924 20.388 20.121 20.339 21.102 21.513 20.583 20.307 20.456 20.423 21.408 21.08 21.652 20.955 21.462 21.609 20.081 20.537 21.153 21.423 21.375 21.3 21.412 20.28 21.48 21.43 20.753 20.74 21.431 21.866 21.956 20.492 21.607 20.442 21.436 20.891 20.195 21.746 21.506 22.133 21.995 21.399 21.838 21.585 20.861 21.058 21.43 20.635 21.142 20.997 19.966 21.216 22.2 20.764 19.339 21.279 21.158 21.445 21.273 20.336 21.245 21.386 20.973 22.288 22.391 21.696 21.193 20.981 21.591 21.622 21.883 20.959 20.752 21.371 22.167 20.574 21.052 20.83 20.496 19.926 20.852 20.559 21.085 22.535 22.335 21.23 20.631 22.123 21.908 21.464 20.977 21.426 20.544 21.148 21.554 21.388 21.833 21.582 21.623 21.578 21.125 21.623 20.951 20.269 20.462 21.098 21.774 20.773 20.693 21.149 20.896 22.485 20.936 21.078 21.56 21.141 22.096 21.874 21.103 21.147 21.076 21.341 20.738 21.089 21.256 20.976 20.748 20.856 20.909 21.562 21.41 20.579 20.978 21.78 21.136 20.962 20.624 20.634 21.192 20.994 22.83 22.099 21.313 21.955 21.164 21.612 21.484 21.336 21.495 21.795 21.634 21.183 21.776 21.634 21.162 21.145 20.276 21.29 21.508 21.002 20.984 21.792 21.063 21.222 21.184 21.949 22.094 21.052 20.89 21.985 21.108 21.43 20.323 20.801 20.95 21.518 21.221 21.201 20.984 21.362 21.006 21.183 21.312 21.121 21.62 20.916 20.764 21.33 21.427 21.433 21.36 21.341 21.478 20.514 21.411 21.095 21.065 20.867 20.822 21.229 21.658 19.65 21.183 21.353 21.326 20.995 21.657 21.102 20.942 21.222 21.579 21.206 20.449 21.225 20.723 20.928 20.779 20.237 21.348 21.43 20.946 21.365 20.958 22.106 20.963 21.063 20.965 21.171 20.669 21.699 21.271 21.394 20.246 20.742 21.415 20.561 21.645 21.178 20.8 21.661 21.697 21.584 20.741 21.604 21.374 21.863 21.016 21.522 20.76 19.877 20.804 20.821 21.459 21.295 21.14 21.113 21.015 20.996 21.474 19.837 21.574 20.945 21.587 20.686 21.763 21.042 21.119 21.201 21.041 21.149 21.639 21.007 21.795 21.464 20.948 21.694 21.801 22.335 21.158 21.181 21.408 20.926 22.041 21.772 21.695 21.72 21.28 20.742 21.181 21.867 20.608 21.038 21.485 20.845 20.998 21.43 19.962 20.768 21.693 21.614 21.323 21.285 21.261 21.208 20.962 21.112 21.23 21.439 21.757 20.372 21.533 21.799 20.861 21.108 21.226 20.051 20.453 21.545 21.216 21.065 20.961 21.353 20.896 20.893 21.603 21.181 21.325 20.671 21.359 21.289 20.842 21.059 20.959 21.248 21.482 21.396 20.732 20.861 21.483 22.187 21.866 21.533 21.251 21.152 20.632 21.424 21.484 20.89 20.571 21.565 22.43 19.947 19.636 21.094 21.281 20.34 20.644 21.834 20.763 20.692 20.926 21.856 19.45 20.846 20.742 21.82 21.875 20.47 20.308 21.289 21.563 21.854 22.133 21.145 20.042 21.032 21.108 21.457 21.62 22.082 21.052 21.22 20.96 21.156 20.892 21.22 21.116 21.615 21.421 20.472 521.9818654_MZ Guanosine triphosphate Un 1.0 None None None None Guanosine triphosphate (GTP) is a guanine nucleotide containing three phosphate groups esterified to the sugar moiety. GTP functions as a carrier of phosphates and pyrophosphates involved in channeling chemical energy into specific biosynthetic pathways. GTP activates the signal transducing G proteins which are involved in various cellular processes including proliferation, differentiation, and activation of several intracellular kinase cascades. Proliferation and apoptosis are regulated in part by the hydrolysis of GTP by small GTPases Ras and Rho. Another type of small GTPase, Rab, plays a role in the docking and fusion of vesicles and may also be involved in vesicle formation. In addition to its role in signal transduction, GTP also serves as an energy-rich precursor of mononucleotide units in the enzymatic biosynthesis of DNA and RNA. C10H16N5O14P3, 8-Oxo-dGTP None None None 11.242 11.449 11.356 11.513 11.371 11.587 11.756 11.603 11.403 11.021 11.277 11.481 11.631 11.628 11.59 11.474 11.498 11.577 11.388 11.295 11.557 12.059 11.463 11.239 11.365 11.452 11.353 11.809 11.601 11.478 11.484 11.104 11.673 11.588 11.407 11.254 11.519 11.757 12.045 11.694 11.927 11.893 12.051 11.573 11.43 11.615 10.992 11.781 11.241 11.257 11.447 11.383 10.968 11.232 11.748 11.222 11.563 11.852 11.9 11.795 11.427 11.538 11.676 11.344 11.383 11.789 11.477 11.627 11.776 12.077 11.757 11.447 11.62 11.276 11.465 11.541 11.734 11.735 11.525 11.342 12.008 11.306 11.469 11.812 11.536 11.946 11.392 11.463 11.515 11.269 11.727 11.832 11.685 11.695 11.186 11.58 11.431 11.477 11.343 11.682 11.466 11.959 12.153 11.417 11.643 11.519 11.605 11.371 11.654 11.7 11.649 11.58 11.601 11.34 11.638 11.572 11.511 11.826 11.62 11.33 11.44 11.481 11.473 11.517 11.464 11.391 11.429 11.892 11.423 11.366 11.226 11.405 11.636 11.744 11.476 11.42 11.781 11.484 11.428 11.516 11.173 11.587 11.524 11.502 11.299 11.407 11.802 11.574 11.821 11.432 11.862 11.066 11.524 11.526 11.487 11.97 11.571 11.474 11.99 11.823 11.912 11.356 11.674 11.551 11.356 11.542 11.319 11.288 11.315 11.393 11.64 11.678 11.519 11.466 11.374 11.406 11.614 11.474 11.9 11.616 11.468 11.986 11.663 11.211 11.496 11.084 11.344 11.744 11.914 11.572 11.721 11.553 11.7 11.416 11.569 11.529 11.286 11.456 11.189 11.149 12.057 11.751 11.689 11.841 11.964 11.776 11.835 11.588 11.697 11.276 11.711 11.647 11.869 11.599 11.526 11.705 11.546 12.21 11.96 11.612 11.449 11.601 11.593 11.479 11.562 11.376 11.672 11.611 11.361 11.616 11.307 11.334 11.763 11.397 11.342 11.295 11.482 11.563 11.666 11.523 12.143 11.386 11.466 11.478 11.376 11.474 11.637 11.627 11.865 11.846 11.896 11.586 11.664 11.584 11.647 11.458 11.329 11.85 11.518 11.22 11.292 11.431 11.47 11.351 11.491 11.532 12.22 11.699 11.666 11.525 11.285 11.476 11.41 11.423 11.2 11.966 11.91 11.659 11.635 11.49 11.53 11.781 11.833 11.411 11.31 11.572 11.767 11.627 11.512 11.649 11.506 11.554 11.582 11.798 11.661 11.585 11.76 11.897 11.714 11.763 11.605 12.597 12.154 11.576 11.936 11.526 11.674 11.467 11.363 11.853 11.479 11.41 11.397 11.692 11.725 11.767 11.845 11.959 12.036 11.505 11.27 11.564 11.67 11.382 11.288 11.215 11.316 11.813 11.663 10.931 11.776 11.849 12.104 11.738 11.304 11.325 11.351 12.511 11.31 11.859 11.305 11.38 11.429 11.51 11.711 11.849 11.69 11.451 11.859 11.188 11.383 11.589 11.062 11.687 11.018 11.405 11.607 11.49 11.803 11.772 11.385 11.619 11.481 11.314 11.645 11.478 11.554 11.642 11.627 11.44 12.214 11.535 11.523 11.669 11.516 12.049 12.26 11.315 11.256 11.47 11.348 12.427 11.646 11.642 11.827 11.499 11.698 11.863 11.54 11.337 11.168 11.138 11.578 11.57 11.456 11.584 11.986 12.135 11.829 11.94 11.513 11.942 11.156 11.373 11.384 11.223 11.672 11.667 11.726 11.448 10.682 11.357 11.029 11.569 11.461 11.959 11.932 11.589 11.309 12.282 12.174 11.355 11.467 11.445 11.456 11.816 11.323 11.317 11.764 11.263 11.766 11.305 11.874 11.765 11.524 11.863 11.56 11.278 11.541 11.613 11.375 11.603 11.379 11.232 11.323 11.452 11.467 11.471 11.346 11.223 11.833 11.82 11.677 11.456 11.316 11.703 11.61 11.198 11.458 11.543 11.451 12.02 10.959 11.166 11.71 11.58 11.858 11.381 11.658 11.227 11.524 11.515 12.02 11.886 11.508 11.522 11.568 11.174 11.188 11.584 11.926 11.891 11.766 11.303 11.354 11.706 11.656 11.139 11.64 11.725 11.525 11.902 11.438 11.732 11.241 11.688 11.974 11.328 11.31 11.894 11.932 11.431 11.312 11.6 11.509 11.574 11.679 11.298 11.884 11.909 11.311 11.436 11.642 11.582 11.984 11.832 11.483 11.454 11.34 11.572 11.822 11.589 11.333 11.941 11.653 11.518 11.684 12.08 11.799 11.845 11.818 11.061 11.323 11.648 11.344 11.448 11.375 11.492 11.629 11.677 11.539 11.885 11.461 11.608 11.533 11.44 11.416 11.46 11.34 11.739 11.42 11.393 11.617 11.438 11.644 11.625 11.33 12.079 11.415 11.364 11.373 12.091 11.857 11.628 11.961 11.706 10.818 11.441 12.123 11.788 11.639 11.771 11.66 11.566 11.818 11.351 11.439 11.518 11.528 11.4 11.423 11.731 11.505 11.296 11.086 11.512 11.747 11.434 11.462 11.386 11.379 11.628 11.645 11.593 11.487 11.328 11.725 11.704 11.742 12.021 11.752 11.458 11.5 11.614 11.389 11.279 11.782 11.909 522.3522000_MZ LysoPC(18:0) Un 1.0 None None None None LysoPC(18:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:0), in particular, consists of one chain of stearic acid at the C-1 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. C26H54NO7P None None None 12.261 11.842 11.867 11.019 11.47 12.616 11.864 11.704 11.688 11.406 11.63 11.72 11.298 11.333 11.073 11.209 11.495 12.209 11.968 11.371 11.502 11.426 12.059 11.681 11.688 11.267 11.848 11.183 11.772 12.146 11.444 11.818 12.055 11.81 11.763 12.363 11.902 10.786 11.798 11.182 12.038 11.93 11.682 11.261 11.228 11.429 12.183 11.623 11.513 11.542 11.361 11.668 11.592 11.633 12.047 11.741 11.581 11.696 11.456 11.54 10.929 11.146 11.474 11.559 10.8 11.975 11.659 11.137 11.7 11.745 11.622 11.814 11.666 12.207 11.195 12.105 12.267 12.44 11.616 12.144 11.128 11.211 12.074 12.011 12.401 12.196 11.367 12.034 11.777 11.316 11.367 11.782 11.608 11.553 11.275 11.687 12.021 12.156 11.617 11.736 11.012 11.427 11.512 11.398 11.964 11.802 11.434 11.581 11.731 12.039 11.736 11.315 12.395 11.784 11.256 12.154 12.136 12.209 12.313 11.143 12.169 12.073 12.002 11.523 11.853 10.689 10.981 12.148 11.818 12.646 12.121 11.521 12.388 11.32 11.687 11.524 11.335 11.22 10.829 12.328 11.191 11.324 11.797 11.092 11.967 11.834 11.807 11.917 12.054 12.116 12.313 11.639 11.741 11.375 11.938 11.996 11.266 11.519 11.897 11.521 11.958 11.215 11.306 11.724 11.203 11.692 11.303 12.172 12.586 11.859 11.502 11.248 11.216 11.942 11.014 11.463 12.01 11.522 12.101 11.7 11.813 11.951 11.84 11.458 11.508 11.35 12.151 11.511 11.893 11.928 11.604 11.893 11.647 11.421 12.15 11.696 11.905 11.283 11.299 12.307 11.926 11.831 11.692 11.649 12.012 11.8 11.495 11.252 11.815 12.293 11.708 11.067 12.185 11.485 11.614 11.916 11.967 11.289 11.297 11.509 10.287 10.239 11.578 11.694 11.863 11.195 10.857 10.705 11.858 12.495 11.779 12.095 11.331 12.266 12.303 11.99 12.088 12.196 11.336 11.356 11.564 11.244 11.556 11.824 11.763 11.231 11.849 11.892 12.085 11.597 11.47 11.483 11.224 10.617 10.84 11.68 11.981 11.998 12.3 12.003 11.867 12.24 11.44 12.41 12.194 11.937 11.318 11.309 10.933 11.547 11.821 11.638 12.091 11.859 11.151 12.536 11.588 10.995 11.465 11.83 11.375 11.593 12.16 11.568 11.681 11.175 11.739 11.306 11.822 11.892 11.472 11.382 12.007 11.55 11.995 11.568 11.837 10.935 11.279 11.271 11.768 12.523 12.239 11.816 11.113 11.684 11.619 11.623 11.916 11.94 11.217 11.23 12.065 11.525 11.773 11.614 11.569 12.033 11.641 11.329 12.218 11.517 11.8 11.959 12.103 12.466 12.421 11.803 12.187 11.517 11.176 10.935 12.13 11.382 11.494 12.598 11.142 11.742 11.77 10.849 11.603 11.946 12.158 11.456 10.873 11.479 11.182 11.252 11.206 11.408 11.636 12.15 12.167 11.801 12.476 11.972 11.443 11.99 11.786 11.904 11.888 12.07 12.068 11.231 11.581 12.195 11.816 11.844 12.0 11.788 11.245 11.782 11.469 11.229 11.184 12.195 11.726 11.572 11.297 11.438 12.168 11.741 11.618 11.704 11.855 11.865 11.473 11.969 12.097 12.292 11.818 12.282 11.276 11.928 12.118 12.234 10.731 11.641 11.415 11.378 12.063 11.404 12.28 11.844 12.532 11.864 11.744 11.549 12.221 11.464 11.622 11.976 12.353 11.732 11.472 11.746 11.647 11.306 11.548 11.679 11.782 12.788 11.99 12.052 11.868 11.587 12.241 12.194 11.946 12.371 11.961 12.642 11.417 11.698 11.701 11.484 12.104 11.896 11.51 11.36 11.198 12.194 11.881 12.079 12.089 12.071 11.631 11.4 12.276 12.176 12.115 11.728 11.642 11.413 11.49 11.305 11.434 11.629 11.607 11.556 10.994 11.772 12.01 12.181 11.085 11.116 11.484 11.008 11.418 11.829 11.593 11.746 11.969 11.459 11.873 11.078 11.902 11.813 11.721 11.739 11.824 12.019 11.294 11.406 11.809 12.019 11.484 12.249 11.348 11.26 12.192 11.93 12.121 12.383 12.078 11.728 11.847 11.716 11.757 11.753 12.186 12.066 12.216 12.734 11.516 11.721 11.181 12.038 11.551 11.659 10.946 10.684 10.895 11.702 11.179 10.86 12.209 12.145 11.804 11.651 11.62 11.758 11.925 11.272 11.155 12.324 11.759 11.287 11.729 11.918 11.152 12.4 11.818 11.308 11.369 11.608 11.0 12.324 12.1 12.355 10.868 11.635 11.818 11.331 11.438 11.162 11.928 11.469 12.087 11.418 11.778 11.848 11.345 11.673 11.501 11.421 11.183 12.216 11.84 11.822 11.642 11.878 11.629 11.754 12.146 11.095 11.616 11.948 12.69 11.44 10.843 12.471 11.708 11.858 11.378 12.134 10.977 11.141 11.413 12.278 11.726 11.228 11.432 11.244 12.005 11.252 11.32 12.289 11.233 11.971 11.745 10.923 10.794 11.028 11.428 11.555 11.27 11.782 11.605 11.092 11.237 12.059 11.496 11.543 11.481 12.878 11.783 11.12 522.9499540_MZ 6-Mercaptopurine ribonucleoside triphosphate Un 1.0 None None None None C10H15N4O13P3S None None None 11.33 11.465 11.372 12.141 11.778 11.4 11.964 11.655 11.699 11.242 12.117 11.702 12.088 11.895 11.985 12.103 11.744 11.533 11.646 11.737 11.877 11.69 11.737 11.771 11.75 12.059 11.555 12.108 11.651 11.587 11.767 11.654 11.918 11.722 11.819 11.602 11.838 12.094 11.823 11.861 11.585 11.699 12.114 12.027 11.836 11.884 10.968 11.963 11.774 11.782 11.772 11.167 11.364 11.648 11.888 11.758 11.792 12.197 12.081 11.942 12.091 11.721 12.031 11.819 12.015 11.655 11.797 11.891 11.755 11.889 11.516 11.441 11.632 11.325 11.757 11.61 11.557 11.374 11.608 11.546 12.123 11.702 11.274 11.754 11.349 11.758 11.611 11.67 11.705 11.714 11.773 11.443 11.765 12.091 11.508 11.67 11.718 11.448 11.764 12.097 11.827 11.893 11.888 11.606 11.927 11.395 11.527 11.651 11.651 11.901 11.953 11.828 11.819 11.693 12.012 11.565 11.261 11.696 11.565 11.829 11.562 11.764 11.803 12.003 11.86 11.556 11.523 11.341 11.603 11.281 11.63 11.758 11.379 11.955 11.82 11.319 11.825 11.35 11.61 11.472 11.716 12.028 11.423 12.034 11.458 11.358 11.674 11.512 11.93 11.557 11.73 11.259 11.876 11.878 11.375 11.497 11.81 11.911 11.903 11.965 11.803 12.005 12.111 11.828 11.669 11.873 11.502 11.445 11.387 11.641 11.753 12.073 11.901 11.814 11.792 11.964 11.504 11.818 11.862 11.775 11.581 11.37 11.622 11.402 11.73 11.405 11.712 11.851 11.719 11.771 11.616 11.85 11.755 11.821 11.517 11.645 11.545 11.737 11.523 11.524 12.166 11.791 12.038 11.919 11.773 11.493 11.978 11.775 12.005 11.411 11.922 12.03 11.802 11.867 11.778 11.923 11.604 11.981 12.161 11.923 11.519 11.717 11.691 11.697 11.855 11.936 11.551 11.605 11.415 11.373 11.38 11.131 11.921 11.422 11.613 11.386 11.564 11.704 11.97 11.847 11.607 11.959 11.69 11.663 11.613 11.849 11.849 11.59 11.651 11.628 11.492 11.867 11.885 12.005 12.001 11.69 11.406 11.595 11.62 11.634 11.784 11.505 11.76 11.534 11.675 11.732 11.833 11.979 12.213 12.003 11.714 11.758 11.992 11.816 11.711 11.396 12.127 12.245 11.76 11.733 11.91 11.748 11.865 11.561 11.991 12.056 11.998 11.869 11.564 11.711 11.874 11.957 11.597 11.561 11.755 11.813 11.981 12.195 11.904 11.991 11.774 11.65 11.74 11.859 12.143 11.629 11.873 11.806 11.72 11.582 11.736 11.794 11.592 12.037 11.79 11.889 11.923 11.808 11.788 11.749 11.526 11.747 11.617 11.473 11.39 11.616 11.61 12.032 11.86 11.107 12.036 12.043 11.637 11.788 11.823 11.365 11.857 11.435 11.729 11.999 11.704 11.424 11.575 11.964 12.055 11.701 11.989 11.677 11.895 11.759 11.386 11.366 11.343 11.874 11.399 11.595 11.774 11.757 11.663 11.746 11.751 11.849 11.526 11.643 11.896 11.95 11.703 11.617 12.1 11.936 11.572 11.719 11.867 11.919 11.926 11.545 11.683 11.634 11.75 12.001 11.572 11.706 11.768 11.744 11.708 11.531 11.921 11.843 11.611 11.456 11.554 11.183 11.86 11.675 11.727 11.689 12.179 11.646 11.957 12.242 11.692 12.063 11.275 11.659 11.34 11.691 11.601 11.856 11.723 11.848 11.286 11.759 11.218 11.749 11.681 12.137 12.033 11.799 11.505 12.141 12.005 11.698 11.473 11.63 11.674 11.678 11.471 11.436 11.483 11.454 11.929 11.524 11.832 11.718 11.71 11.812 11.419 11.361 11.777 11.727 11.389 11.354 11.54 11.48 11.605 11.564 11.534 11.382 11.461 11.732 12.045 11.703 11.677 11.631 11.533 11.519 11.886 11.566 11.934 11.798 11.822 11.7 11.325 11.442 11.937 11.766 11.898 11.532 12.328 11.399 11.739 11.454 11.801 11.829 11.572 11.986 11.841 11.551 11.389 11.585 12.147 11.873 11.836 11.617 11.861 11.926 11.74 11.326 11.77 11.929 11.617 11.67 11.61 11.639 11.203 11.693 11.861 11.701 11.839 12.2 11.674 11.559 11.469 11.73 11.861 11.685 11.933 11.59 12.015 11.58 11.81 11.858 12.138 11.906 11.842 12.034 11.526 11.469 11.569 11.471 11.948 11.532 11.628 12.133 11.894 11.703 11.854 12.036 11.494 11.836 12.142 11.331 11.494 11.998 11.892 11.75 11.723 11.656 11.76 11.733 11.89 11.997 11.771 11.942 11.73 11.986 11.573 11.778 11.629 11.815 11.363 11.263 11.921 11.83 11.625 12.073 11.742 11.696 11.728 11.472 11.815 11.894 11.405 11.883 11.988 11.946 11.428 11.795 11.704 11.891 11.702 11.627 11.837 11.659 11.627 11.666 11.972 11.846 11.472 11.586 11.494 11.985 11.779 11.58 11.406 11.966 12.145 11.403 11.777 11.63 11.661 11.889 12.136 11.835 11.809 11.56 11.926 12.033 12.116 12.078 12.156 11.485 11.775 11.524 11.981 11.21 12.154 12.014 535.0384000_MZ UDP-D-Xylose Un 1.0 None None None None Uridine diphosphate xylose is important intermediate in the Nucleotide sugars metabolism and chondroitin sulfate biosynthesis (KEGG). The decarboxylation product of UDPglucuronic acid, which is used for formation of the xylosides of seryl hydroxyl groups in mucoprotein synthesis. C14H22N2O16P2 None None None 11.745 11.96 11.483 12.03 11.582 11.757 11.862 11.836 11.822 11.505 11.924 11.774 11.804 12.091 12.178 11.953 11.63 11.715 11.61 11.704 11.935 12.116 11.805 11.894 11.66 11.719 11.569 12.485 11.659 11.601 11.973 11.749 12.161 12.023 11.826 11.819 11.975 11.894 12.337 12.147 12.066 11.859 12.434 11.97 11.945 12.197 11.378 11.633 11.801 11.822 11.745 12.081 11.272 11.736 12.288 11.401 11.663 11.982 11.965 12.01 11.841 11.802 12.173 11.697 11.807 11.892 11.757 12.024 12.37 11.889 11.976 11.999 12.187 11.848 12.09 11.877 11.971 11.773 11.902 11.726 12.171 11.992 11.942 12.062 11.699 11.833 11.992 11.891 11.973 11.749 11.899 12.032 11.882 11.896 11.9 11.662 12.015 12.14 11.99 12.151 11.996 12.341 11.86 11.701 12.189 12.058 12.332 11.826 12.084 11.918 12.009 12.135 11.725 11.633 12.076 11.952 11.504 11.675 11.807 11.988 11.765 12.135 11.957 11.704 11.877 11.316 11.444 11.49 11.634 11.635 11.808 11.879 11.63 12.085 12.058 11.949 12.185 11.36 11.57 11.833 11.647 12.018 12.083 11.87 11.927 12.122 12.101 12.106 11.748 11.785 12.092 11.615 12.178 12.224 11.996 11.671 12.214 11.889 11.896 11.721 11.938 11.766 12.03 12.066 11.851 11.746 11.546 11.957 11.761 11.864 11.904 11.879 11.799 11.829 11.76 11.949 11.858 12.025 12.032 12.232 11.918 11.764 12.29 11.997 11.919 11.701 11.823 12.159 12.183 12.281 11.776 12.125 12.166 11.791 11.794 11.877 11.945 12.078 11.272 11.432 12.374 12.197 11.827 11.774 11.983 12.209 12.306 11.913 12.054 11.814 12.089 12.027 11.886 11.774 12.188 12.01 12.059 11.985 12.479 11.985 11.509 11.636 12.073 11.98 11.964 11.93 11.497 11.613 11.933 11.865 11.468 11.902 11.992 11.841 11.953 11.828 11.995 12.185 11.815 12.047 12.193 12.111 11.738 11.746 11.729 12.206 12.043 11.965 12.154 11.972 11.935 12.007 12.117 12.196 12.212 11.989 11.929 11.719 11.808 11.879 11.581 11.92 12.004 11.824 11.896 11.998 12.299 11.481 12.171 11.916 11.461 11.958 11.801 11.761 11.739 11.699 12.154 12.22 11.802 11.875 11.92 11.918 11.704 11.548 11.666 11.985 12.175 11.924 11.666 11.525 12.016 12.096 11.87 12.19 11.934 12.266 11.934 12.354 12.051 12.125 11.519 12.327 12.139 12.052 12.124 12.038 11.982 12.118 11.87 11.675 12.154 11.761 11.8 12.092 12.295 12.291 12.247 11.784 12.36 11.942 11.552 11.876 12.334 12.091 11.999 11.776 11.798 12.307 12.036 11.4 11.86 12.135 12.078 12.038 11.743 11.881 11.8 11.899 11.952 12.127 11.833 11.939 11.851 12.038 11.849 12.467 12.174 11.779 12.065 11.653 11.772 11.965 11.537 12.152 11.819 11.939 11.726 11.598 12.17 11.951 11.588 11.877 11.623 12.064 12.258 11.947 11.816 11.986 12.11 12.154 12.086 12.14 12.06 12.104 12.024 11.944 12.045 11.802 11.896 11.551 11.796 11.897 12.152 11.724 11.841 11.982 11.832 12.072 12.138 11.754 11.922 11.815 11.988 11.708 11.902 11.842 12.417 12.339 11.906 12.041 11.747 12.752 11.901 11.946 11.941 11.6 11.884 11.828 11.815 11.869 11.968 11.666 11.766 12.026 12.035 12.073 11.862 11.833 11.818 12.111 12.407 12.293 11.978 12.131 11.605 12.227 11.724 11.788 11.726 11.636 12.379 11.888 12.195 12.071 11.973 12.282 12.084 11.988 12.271 12.012 12.313 11.916 11.954 11.907 11.435 12.213 12.187 12.087 11.882 11.435 11.809 11.692 11.825 11.84 11.87 11.807 11.949 11.606 11.843 11.845 11.66 11.849 11.417 11.519 11.817 11.75 11.775 11.687 12.113 11.844 11.925 11.766 11.757 12.055 12.173 12.16 11.822 11.823 11.637 12.007 12.17 12.527 11.821 12.102 11.701 11.725 11.716 11.209 11.822 11.736 12.162 11.646 11.892 11.987 11.535 11.783 12.293 11.779 11.55 11.893 12.032 12.12 11.497 11.662 11.8 12.161 12.189 11.927 12.179 12.483 11.866 11.948 12.559 12.591 12.65 12.358 11.908 11.854 11.939 11.981 12.075 11.823 11.7 12.639 12.136 12.273 12.008 12.642 12.015 11.937 12.118 11.542 11.938 12.05 11.995 11.821 11.897 12.112 12.126 12.162 12.007 12.401 11.903 11.977 11.723 11.697 11.552 11.644 11.976 11.918 11.825 11.663 12.091 12.101 12.042 11.973 11.943 12.321 11.54 11.894 11.68 12.486 12.094 12.067 12.22 12.187 11.947 11.839 12.298 11.939 12.434 12.058 12.007 11.975 12.163 11.834 11.833 12.013 12.041 11.929 11.627 12.232 11.982 11.868 11.874 12.537 12.607 12.007 11.712 11.619 11.865 11.54 12.027 11.932 11.778 12.097 12.155 11.855 12.215 12.199 12.11 11.95 11.899 12.183 11.975 11.623 12.107 12.182 536.5034145_MZ N-Palmitoylsphingosine Un 1.0 None None None None N-Palmitoylsphingosine is a substrate for N-acylethanolamine-hydrolyzing acid amidase. C34H67NO3, Ceramide (d18:1/16:0) None None None 12.523 11.24 11.667 10.359 10.312 13.075 12.163 10.719 12.035 11.421 10.942 11.752 10.458 10.727 10.611 10.865 10.821 11.536 11.002 10.665 11.739 11.251 11.696 10.823 11.381 10.466 11.216 10.678 11.674 11.667 10.612 10.924 10.422 10.589 11.557 11.72 11.238 11.341 11.364 11.281 12.449 11.991 11.073 10.931 10.124 11.333 11.88 10.315 10.725 11.034 10.89 11.105 12.03 10.93 11.172 11.832 11.964 11.547 11.087 11.97 10.745 11.15 10.95 11.209 10.588 12.553 10.607 10.533 11.554 12.229 11.946 11.272 11.437 12.492 11.035 11.165 11.52 11.724 11.528 11.289 10.986 11.015 11.765 11.026 11.615 12.117 11.301 11.452 11.286 11.446 10.539 11.006 11.374 11.224 10.671 11.406 11.166 11.353 11.559 11.577 10.887 11.198 11.265 11.83 11.164 12.104 11.544 11.149 11.236 11.401 10.486 10.237 11.37 10.888 10.373 11.638 12.895 12.656 12.198 10.778 12.828 11.897 11.37 10.837 10.741 10.413 11.019 14.997 11.093 11.86 11.532 10.876 12.67 11.482 10.799 12.031 11.044 11.816 11.115 11.299 11.444 10.988 11.74 10.793 11.371 12.086 11.389 10.976 11.608 11.226 11.486 12.146 11.196 11.165 13.374 12.312 11.368 10.849 11.657 11.455 11.979 11.097 11.378 11.023 11.475 11.638 10.546 11.879 12.101 11.354 11.434 11.233 11.126 11.588 10.719 10.895 10.868 11.564 11.576 11.027 11.756 12.447 11.377 12.458 11.435 12.02 10.969 11.152 12.152 11.531 11.696 11.102 10.732 11.456 11.822 11.126 11.265 11.007 11.531 11.708 11.098 11.271 11.678 11.401 11.937 11.667 10.705 11.471 11.302 11.326 11.074 11.415 11.821 10.684 11.292 11.126 11.004 11.387 10.9 11.445 10.538 10.36 11.166 11.082 10.606 10.757 10.796 11.055 11.421 12.358 10.731 11.898 10.588 12.784 12.665 12.971 12.469 11.916 11.365 11.35 11.55 10.807 11.41 11.022 11.121 10.97 11.561 11.453 11.551 11.899 12.016 11.142 11.303 10.655 11.006 11.09 11.218 12.376 11.659 11.756 11.179 11.89 11.642 12.919 11.596 11.468 11.777 11.029 10.671 10.677 11.512 10.814 10.82 10.866 11.66 11.841 11.44 10.941 11.106 11.47 11.581 12.022 11.059 11.932 11.161 10.714 11.733 11.132 11.733 12.641 11.367 10.296 11.564 11.043 10.639 10.804 12.564 10.396 11.0 11.006 12.536 12.069 11.844 10.515 10.809 11.614 10.593 10.95 11.269 11.006 10.647 10.69 12.25 11.008 11.4 11.464 11.314 11.382 10.777 11.228 11.422 11.09 11.304 12.199 12.569 12.767 12.294 10.936 11.632 10.986 10.971 10.804 12.321 11.765 11.701 10.981 10.702 13.81 11.158 10.729 11.89 11.754 11.777 10.887 9.865 12.087 11.391 10.99 10.698 10.789 11.725 11.99 12.071 10.97 13.258 12.006 10.81 11.867 11.299 11.362 11.029 10.906 11.802 11.155 11.094 11.283 11.012 13.403 11.329 10.989 12.478 11.531 10.98 10.535 10.948 13.003 11.954 10.567 10.717 10.417 11.457 12.667 11.134 10.696 11.816 12.432 10.562 11.013 11.511 12.584 11.919 12.657 10.495 11.254 11.67 12.381 10.493 11.355 11.01 10.397 11.403 11.067 12.281 11.33 12.704 11.733 11.5 11.52 11.417 10.532 13.55 10.699 12.754 10.688 10.986 11.191 12.009 10.955 11.084 11.927 11.495 12.034 12.226 11.262 10.759 10.587 12.546 12.517 12.014 11.165 11.364 13.12 10.561 11.663 11.424 11.636 12.033 10.927 10.729 11.107 11.076 11.661 11.906 12.122 11.825 12.191 11.84 11.092 11.333 11.733 11.559 12.517 11.535 11.055 11.43 13.488 10.938 10.882 10.785 10.722 11.053 12.348 12.798 12.034 11.227 10.67 11.735 10.704 10.787 11.74 11.054 11.693 11.696 11.79 11.014 10.765 11.223 11.718 11.83 11.229 11.13 11.816 11.331 11.301 11.809 11.306 11.096 12.673 10.905 11.346 11.221 11.798 11.292 12.465 11.998 11.868 11.558 11.703 11.493 11.654 11.518 11.32 11.275 11.865 10.749 11.543 10.84 10.748 11.557 11.59 10.657 10.409 10.579 11.46 11.065 10.716 11.487 11.347 11.962 11.346 10.261 12.745 10.902 11.176 10.649 11.031 11.073 11.099 13.052 11.269 10.462 14.527 11.424 10.845 10.72 10.866 10.636 11.498 11.355 11.349 10.943 10.513 11.42 10.201 10.587 10.369 11.069 10.993 12.036 10.263 11.957 11.414 11.478 11.139 10.817 10.761 11.062 11.888 11.331 11.989 10.618 11.48 11.638 11.083 11.4 10.517 13.537 10.606 11.614 11.036 10.75 11.524 10.505 12.424 11.372 10.816 10.36 11.232 11.721 10.845 11.186 10.845 11.67 10.982 11.072 10.84 10.779 11.083 10.484 10.987 11.175 10.911 10.563 10.343 10.562 11.267 11.294 11.227 10.904 10.534 11.025 10.538 10.315 11.503 10.289 11.904 11.313 11.033 542.3265000_MZ LysoPC(20:4(5Z,8Z,11Z,14Z)) Un 1.0 None None None None C28H50NO7P None None None 12.084 12.08 11.895 11.307 11.66 12.147 11.976 13.297 11.784 11.467 11.496 11.911 11.033 11.371 11.303 11.59 11.388 12.453 11.922 10.943 12.066 11.408 12.042 11.291 11.459 11.086 11.047 11.433 11.541 12.083 10.761 11.152 11.814 11.519 11.36 12.293 11.855 10.781 11.88 12.085 11.6 12.304 11.853 11.389 11.852 11.23 12.392 11.225 10.899 11.428 11.501 11.128 11.163 10.797 12.727 11.768 12.015 11.91 11.55 11.598 11.702 11.902 11.476 11.432 11.16 11.429 11.588 11.59 11.336 11.783 11.821 11.65 11.331 11.856 10.959 11.859 12.97 11.438 12.323 11.517 11.566 10.95 11.164 11.463 12.076 12.219 11.067 11.771 11.615 11.469 10.861 11.221 11.506 11.296 11.505 11.467 11.659 11.534 11.382 11.905 11.382 11.235 11.933 12.314 11.663 11.84 11.428 12.016 11.728 11.767 11.336 11.179 11.509 11.697 11.748 12.528 11.279 12.117 12.144 11.472 11.898 11.785 12.052 11.221 11.528 12.869 12.557 11.072 11.317 11.504 11.415 11.13 11.375 11.283 11.731 11.071 11.999 12.396 12.164 11.908 11.03 11.618 11.802 11.181 11.602 11.483 12.083 11.066 11.647 11.817 12.117 11.559 12.31 11.601 11.702 11.776 11.495 12.159 11.484 11.257 12.046 11.296 11.369 12.497 11.199 11.289 11.117 11.768 12.293 12.092 11.301 11.602 11.607 12.127 10.826 11.627 11.531 11.116 12.723 11.95 11.331 11.946 11.661 11.275 11.242 11.604 11.494 11.571 11.839 11.803 11.221 11.656 11.818 11.528 11.844 11.721 11.16 11.196 11.219 11.886 11.797 12.004 12.56 11.524 11.819 12.085 11.231 11.782 11.558 11.873 11.405 11.538 13.634 11.351 11.683 11.666 11.448 11.291 11.672 11.73 12.271 12.137 11.28 11.778 12.004 11.116 12.422 12.431 11.353 12.106 12.04 11.744 11.361 11.917 11.896 11.695 11.744 11.698 11.559 11.19 11.508 11.615 11.609 11.991 11.553 11.339 12.284 12.728 11.957 11.58 11.662 11.532 11.349 11.261 11.392 11.008 11.56 11.702 12.07 11.692 11.545 11.976 11.881 12.019 12.161 12.494 12.026 11.511 11.23 11.213 11.587 11.569 12.066 11.654 11.333 12.265 11.952 11.581 11.406 12.065 11.43 11.871 12.875 11.316 11.288 11.193 11.846 11.148 11.709 11.441 11.28 11.142 12.485 11.512 11.608 11.26 11.484 10.827 11.345 11.558 11.252 12.394 12.43 11.882 11.083 12.291 11.564 11.242 11.087 11.506 11.101 11.34 11.844 11.602 12.203 12.188 12.255 11.759 11.994 11.94 12.349 11.771 11.804 11.492 11.571 11.928 11.69 11.983 11.984 12.042 11.375 11.193 11.948 11.371 11.281 11.934 11.813 11.344 11.55 10.876 11.238 11.688 12.09 11.132 10.509 11.265 11.16 11.436 11.369 11.789 11.587 11.97 11.912 11.731 11.778 11.716 11.387 11.894 11.749 11.887 11.325 12.154 11.691 10.966 10.885 12.219 11.372 11.481 11.623 12.386 11.25 11.812 11.715 11.278 11.201 11.285 11.76 11.028 10.974 11.184 11.809 11.394 11.901 11.743 12.963 11.405 11.109 12.271 11.869 12.137 11.537 12.105 11.14 13.168 12.285 12.138 10.669 12.539 11.423 11.511 12.214 11.411 12.277 11.86 12.456 11.965 11.498 11.647 12.286 10.833 11.46 11.318 12.178 11.304 11.566 11.878 11.717 11.756 11.957 11.869 11.987 12.023 11.682 12.162 11.826 12.163 11.896 11.903 11.57 12.036 11.761 12.459 11.579 11.66 11.623 11.614 12.068 12.229 11.829 11.808 11.186 12.131 11.612 11.723 11.816 11.874 11.464 11.065 11.245 11.519 11.713 11.442 11.66 11.729 11.311 11.318 11.602 11.384 11.736 12.094 11.36 11.614 11.666 11.81 10.958 10.802 11.312 11.977 11.439 11.8 12.147 12.538 11.938 11.863 11.933 11.244 11.337 11.231 11.522 11.239 11.335 11.994 11.112 11.972 11.811 12.231 12.102 11.732 11.367 11.403 12.16 11.591 11.686 11.924 11.904 11.804 11.587 11.467 11.909 11.636 12.315 12.179 11.357 12.413 11.216 11.993 11.198 12.299 11.557 11.512 10.647 10.853 10.916 11.823 11.148 10.977 12.179 12.18 11.588 11.447 11.259 11.339 11.423 11.219 10.836 11.986 11.842 11.277 11.57 12.496 11.123 11.937 11.474 11.255 11.246 11.393 10.697 12.366 11.895 12.447 11.429 11.819 12.505 10.874 11.201 10.438 11.387 11.004 11.454 10.922 11.568 11.502 12.067 11.093 11.065 11.133 11.178 12.455 11.258 11.324 11.141 11.581 11.208 11.516 11.586 11.045 11.996 11.575 12.309 12.175 10.682 11.663 11.219 11.972 12.017 11.665 10.986 11.665 10.703 11.667 11.198 11.789 11.87 11.165 11.371 11.383 11.434 12.119 11.324 11.764 11.882 10.988 10.936 10.845 11.1 11.487 12.213 11.649 11.596 11.377 11.486 11.544 11.143 10.699 10.803 11.974 12.145 11.356 558.0641000_MZ Adenosine diphosphate ribose Un 1.0 None None None None C15H23N5O14P2 None None None 15.952 14.387 14.589 13.935 12.99 12.093 11.87 13.184 13.543 12.805 14.848 15.125 13.019 14.304 14.226 13.235 13.696 12.917 13.067 13.378 13.451 12.73 12.932 13.347 13.493 13.549 14.989 14.984 15.671 16.041 13.713 13.293 13.695 13.601 13.492 13.482 13.082 11.944 13.767 13.194 13.757 12.887 13.229 12.796 13.179 13.316 12.582 12.854 13.308 13.517 13.133 12.803 14.112 12.997 13.028 12.956 12.318 12.724 11.782 12.198 13.725 15.17 12.526 14.307 14.184 13.516 13.736 13.337 13.365 11.492 13.073 14.133 13.053 13.149 13.114 14.076 12.589 12.558 12.799 12.705 12.213 13.977 13.025 13.071 12.843 13.126 12.708 13.016 14.022 13.621 13.196 12.998 13.665 12.99 13.824 13.23 13.329 12.81 13.689 12.723 14.629 13.067 11.765 12.507 12.963 13.944 13.964 13.687 14.018 13.42 13.173 12.691 13.329 12.602 14.34 13.999 13.01 12.286 11.722 13.599 13.244 12.742 13.199 12.964 13.437 11.434 11.808 11.585 12.508 12.413 12.987 12.583 13.614 13.903 13.623 14.204 13.121 14.734 14.055 16.221 14.09 14.417 12.872 13.942 13.134 13.677 13.13 13.146 13.209 12.613 13.705 13.147 14.661 15.279 13.353 12.899 13.436 12.621 13.568 12.932 13.201 12.901 12.82 13.584 13.319 13.487 13.633 13.373 13.152 14.025 12.881 13.249 12.79 11.234 13.28 13.003 12.501 13.2 13.204 14.181 13.875 13.968 13.411 14.422 14.64 12.928 12.946 13.026 13.129 14.01 13.295 13.418 13.506 14.4 13.473 13.547 13.539 13.257 12.919 13.278 13.149 13.665 12.768 12.731 12.698 13.12 13.487 13.065 13.386 12.636 13.178 13.029 12.593 12.89 12.913 12.931 13.206 13.221 14.052 13.23 11.171 11.537 12.985 11.809 14.612 14.093 11.453 11.309 12.738 13.004 12.322 13.654 13.098 12.884 12.751 12.13 13.595 13.061 12.753 13.031 13.341 13.468 13.356 13.014 12.534 14.187 12.309 12.535 14.535 14.019 13.817 12.958 13.244 13.561 14.971 11.914 13.653 13.459 13.099 12.949 12.301 13.061 12.766 12.622 13.036 13.074 13.45 12.328 14.081 14.175 12.797 14.61 11.434 13.031 14.002 13.452 14.206 14.193 13.065 13.244 13.467 13.484 13.352 13.891 13.357 13.614 13.777 13.072 13.647 12.902 13.627 13.108 13.014 13.706 13.061 14.37 12.85 12.79 13.915 13.37 12.828 13.036 13.324 13.575 13.17 12.858 13.102 14.087 13.666 13.174 15.024 13.109 13.283 13.179 13.03 12.577 12.394 12.109 14.375 13.752 13.501 14.143 12.869 13.211 12.782 12.319 12.427 13.269 13.545 12.474 12.866 12.958 12.701 12.764 12.505 12.28 13.76 11.199 13.495 13.319 13.435 12.856 12.7 13.073 13.087 13.477 13.244 13.07 13.271 14.231 12.849 13.036 12.979 12.904 12.602 13.473 13.104 13.203 14.406 13.263 12.715 13.371 12.25 14.66 12.642 12.792 12.709 13.91 12.96 12.842 13.778 13.26 13.146 13.78 14.753 12.475 13.103 11.95 13.236 12.441 13.176 12.745 14.9 13.48 12.745 14.335 13.102 12.834 13.321 12.856 14.089 14.138 12.879 12.956 13.174 13.134 13.174 14.158 13.073 13.361 13.174 13.676 12.741 13.905 13.793 13.519 13.825 12.617 12.619 12.545 11.743 13.553 13.448 13.872 15.599 13.59 12.441 13.158 13.501 12.018 14.295 12.623 12.901 13.449 12.965 13.747 12.559 12.843 13.803 12.821 13.292 12.389 13.3 13.566 13.656 14.11 13.916 13.094 14.383 13.898 14.136 13.714 13.016 13.032 12.527 13.349 13.101 13.903 12.749 12.91 13.409 13.335 12.636 13.606 12.936 12.99 14.864 13.326 13.775 13.398 13.108 13.793 13.195 13.124 13.667 12.976 13.171 12.768 12.433 14.02 13.707 13.543 12.85 13.471 13.402 13.55 12.822 13.221 13.809 14.288 12.706 12.37 13.543 13.312 12.773 13.537 12.759 11.712 13.516 13.106 12.912 12.377 12.588 12.599 12.214 11.916 13.873 12.761 13.676 13.07 12.625 13.343 12.79 12.267 12.775 14.08 13.666 12.672 13.2 13.616 12.875 13.048 13.081 13.247 13.54 13.24 13.008 12.453 13.053 12.832 13.007 12.523 12.406 12.925 13.204 12.527 12.89 13.603 13.129 13.032 12.817 10.999 13.011 13.854 14.768 13.074 13.91 12.875 12.768 12.75 13.466 13.515 12.852 12.991 12.964 12.769 12.515 13.057 13.166 13.015 13.302 13.752 12.869 12.836 12.767 13.008 12.915 12.691 12.852 12.956 13.392 11.589 11.744 12.292 12.339 12.925 11.874 13.404 12.798 12.98 13.008 13.153 13.304 11.858 13.713 12.456 13.294 12.635 12.758 12.655 12.97 12.357 13.44 12.879 12.979 14.831 13.874 12.913 12.472 12.695 12.312 13.001 13.264 13.421 13.558 13.297 12.774 12.593 12.337 12.601 12.803 13.325 13.923 13.383 13.198 12.982 12.314 13.464 562.5191705_MZ Ceramide with formula C36H69NO3 Un 1.0 None None None None Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. C36H69NO3 None None None 10.434 9.893 9.787 9.529 9.388 11.18 10.466 10.179 10.684 9.941 10.386 10.527 10.058 9.981 9.605 9.705 9.471 9.758 9.521 9.377 10.034 9.894 10.517 9.724 10.766 9.926 9.641 9.687 9.845 9.672 9.591 9.601 10.137 9.852 9.919 10.713 10.505 9.652 9.646 9.576 11.017 10.511 10.45 9.913 9.158 9.808 10.359 9.777 9.473 9.752 9.389 10.25 10.308 9.387 9.936 10.412 10.319 10.246 10.356 10.255 9.615 9.572 9.685 10.028 9.386 10.612 9.784 9.543 9.906 10.172 10.528 9.904 9.703 10.233 9.382 9.992 9.732 10.055 10.168 9.903 9.9 9.631 9.695 9.843 10.446 10.132 9.652 10.266 10.381 9.954 9.292 9.907 9.698 9.877 9.643 9.998 10.106 10.156 10.072 10.215 9.593 9.78 10.228 10.443 10.432 10.725 10.316 10.357 10.642 10.281 9.459 9.822 10.089 9.668 9.556 9.986 10.08 10.148 10.98 9.468 10.835 10.458 10.007 9.877 10.298 9.489 9.469 11.617 9.684 10.644 10.232 9.328 10.374 10.017 9.762 10.402 9.83 10.091 9.876 10.234 9.753 9.833 10.418 8.925 10.222 10.689 9.74 9.34 10.13 10.346 9.9 9.827 9.954 10.251 11.53 10.631 10.398 10.032 10.1 9.818 10.261 9.642 9.53 9.744 10.077 10.515 9.23 10.278 10.545 10.087 10.003 9.615 9.694 10.76 9.393 9.751 9.43 9.682 9.832 10.179 9.966 9.763 9.779 10.117 9.71 11.67 9.689 9.573 10.059 9.813 9.909 10.167 9.16 10.086 10.021 9.491 10.227 9.709 10.483 10.662 9.394 10.196 9.959 9.578 10.393 10.073 9.89 9.871 10.432 9.803 9.792 9.785 10.181 9.533 9.651 9.65 9.656 9.517 9.923 9.962 9.969 9.431 10.193 9.78 9.913 9.794 10.106 10.422 10.192 11.008 9.373 10.139 9.685 10.581 10.143 13.29 10.575 9.83 9.858 10.1 10.045 9.66 10.177 9.698 9.85 9.753 10.263 10.221 10.57 10.825 10.262 10.235 10.206 9.766 9.613 9.519 9.709 9.84 9.977 10.276 9.699 10.102 10.102 11.164 10.266 10.203 10.394 10.069 9.504 9.713 9.762 9.661 10.091 9.91 9.857 10.509 10.069 10.002 9.963 10.189 10.252 10.083 9.421 10.472 10.219 9.801 10.554 9.554 10.584 10.806 9.42 9.5 10.049 9.85 9.608 9.887 10.863 9.803 10.191 10.383 10.436 10.024 10.271 9.387 9.717 9.784 9.351 9.737 10.049 10.026 9.541 9.246 10.35 9.911 10.093 9.657 9.662 10.171 10.384 9.383 10.735 10.438 10.251 10.283 10.429 10.629 10.269 10.07 10.725 9.814 9.738 9.84 10.284 9.926 9.996 9.894 9.766 10.673 10.238 9.527 10.284 10.113 9.686 9.884 9.288 10.818 10.275 10.169 10.015 9.966 9.724 9.673 9.91 9.893 11.525 10.365 10.08 10.895 10.73 9.548 9.529 9.628 10.286 9.433 9.449 10.294 9.553 10.572 10.228 10.039 9.239 10.551 10.001 9.914 9.653 10.57 10.046 9.323 9.606 9.153 10.42 10.588 10.26 9.703 9.799 10.824 9.569 9.728 9.84 10.519 10.317 10.98 9.357 10.009 10.688 11.492 9.742 9.954 9.663 9.654 10.304 10.033 11.042 10.557 11.539 10.265 9.914 10.191 10.311 9.331 10.298 9.799 10.779 9.682 9.53 10.352 10.345 9.762 9.756 10.333 10.253 9.863 10.289 9.697 9.686 9.456 10.252 10.326 10.113 10.015 9.869 10.903 10.056 10.324 10.374 10.185 11.069 10.299 9.733 9.772 10.163 10.136 9.726 10.102 10.163 10.626 10.443 9.806 9.853 10.285 10.232 10.242 9.984 9.92 9.623 10.473 10.108 9.386 9.626 9.842 9.887 10.283 10.791 10.764 9.562 9.303 10.02 10.461 9.229 9.937 9.443 10.032 10.37 10.409 10.282 10.092 9.628 9.691 10.439 9.625 9.821 10.679 9.755 9.881 10.386 10.325 9.667 10.616 9.447 10.257 9.714 10.153 10.156 10.452 10.475 9.809 10.339 10.565 10.082 10.324 9.963 10.169 9.424 10.362 9.319 10.542 9.87 9.443 10.201 10.208 9.544 9.117 9.457 9.97 9.885 9.754 10.18 9.771 10.095 9.949 9.523 10.202 9.754 9.634 9.335 9.774 9.83 10.005 10.21 10.245 9.449 10.477 9.721 9.652 9.553 9.493 9.493 9.898 10.002 10.427 9.629 10.071 10.411 9.738 9.59 9.336 9.512 9.49 10.024 9.399 10.198 9.715 9.862 9.867 9.456 9.775 9.421 10.086 9.888 10.466 9.955 9.842 9.851 10.004 9.709 9.408 10.932 9.408 9.695 9.837 9.844 10.225 9.654 10.659 9.79 9.364 9.67 9.799 9.28 9.427 11.401 9.449 9.91 9.489 9.317 9.714 9.881 9.535 9.273 9.561 9.369 9.388 9.1 9.357 9.45 9.644 9.563 9.777 9.881 9.381 9.67 9.585 9.535 9.519 9.774 10.03 9.494 10.115 563.0660276_MZ dTDP-D-glucose Un 1.0 None None None None Deoxythymidine diphosphate-glucose is an intermediate in the nucleotide sugar metabolism pathway (KEGG). It is a substrate for the enzyme dTDP-D-glucose 4,6-dehydratase which catalyzes the reaction: dTDP-glucose = dTDP-4-dehydro-6-deoxy-D-glucose + H2O. C16H26N2O16P2, dTDP-D-galactose None None None 12.436 12.873 12.435 12.91 11.991 12.487 12.715 12.81 13.034 12.604 12.504 12.792 12.559 13.258 13.232 13.087 13.378 12.515 12.619 12.725 12.861 13.501 13.684 13.296 12.353 12.734 12.833 13.757 12.612 12.946 13.222 12.863 13.526 13.543 12.821 12.835 13.043 13.094 13.538 13.073 13.502 13.132 13.744 13.251 13.107 13.264 12.204 13.32 13.112 13.035 12.981 12.283 12.276 12.987 13.208 11.585 13.147 13.084 13.046 13.323 12.868 13.195 13.326 12.915 12.957 13.245 13.288 13.078 13.58 12.824 12.757 12.853 13.618 13.242 13.192 13.203 13.076 13.286 13.042 12.542 13.09 12.847 13.089 13.758 13.234 13.146 12.746 12.579 13.245 13.207 13.493 13.609 13.048 13.39 13.444 13.283 13.09 13.615 13.29 13.346 12.907 13.681 13.023 12.476 13.264 12.855 13.427 13.082 13.206 13.087 13.562 13.25 13.173 13.176 13.309 12.9 12.997 12.555 12.803 13.055 12.993 13.373 13.248 12.755 12.943 11.346 11.53 12.024 12.345 13.151 12.881 12.943 12.431 13.039 13.087 12.624 13.464 11.233 11.328 13.0 12.61 12.615 12.71 13.251 12.77 12.991 13.233 13.437 13.243 13.018 13.261 12.285 13.391 13.348 13.186 13.099 13.347 12.975 13.255 13.026 12.802 12.725 13.158 13.16 12.71 12.975 12.628 13.0 13.041 12.958 12.766 12.831 12.556 12.705 13.052 12.818 12.739 12.874 12.952 13.354 12.604 12.837 13.112 12.778 13.093 12.31 13.005 13.111 13.243 13.256 12.967 13.069 13.247 12.817 12.83 13.0 12.909 13.151 11.966 11.993 13.495 13.423 12.877 12.959 13.146 13.314 13.603 13.04 13.067 12.788 13.373 12.92 12.893 13.401 12.819 13.256 13.343 12.967 13.7 13.304 11.323 11.427 13.229 12.379 12.95 12.913 11.374 11.277 12.516 13.238 12.311 12.795 12.9 12.723 13.068 12.769 12.953 13.21 12.724 12.693 13.362 13.237 13.052 13.069 12.934 13.383 12.91 13.034 13.448 13.216 12.819 13.043 12.817 13.051 13.231 13.116 12.922 12.714 12.66 12.663 12.814 13.026 12.864 12.745 12.862 13.413 13.727 12.336 13.283 13.341 12.347 13.391 12.838 13.123 12.793 12.848 13.174 13.448 13.238 12.981 12.843 13.102 12.612 12.603 12.618 12.832 13.179 12.825 12.844 12.817 13.064 13.396 13.187 13.362 13.468 13.374 13.073 13.619 13.287 13.244 12.726 13.058 13.13 13.248 13.347 12.859 13.062 13.129 13.418 13.299 13.135 12.558 12.908 13.069 13.285 13.118 13.038 13.287 13.669 12.731 13.193 13.405 13.387 13.204 12.934 12.444 12.425 13.304 13.178 12.055 12.52 13.078 13.151 13.139 12.537 12.694 12.754 12.757 12.992 13.069 12.632 12.647 12.732 13.074 12.905 13.478 13.206 12.567 13.094 12.948 12.726 12.926 12.44 13.18 12.731 12.988 12.92 12.965 12.913 13.071 12.654 13.098 12.51 12.739 13.567 12.64 12.652 13.004 13.268 13.302 13.309 12.976 13.217 13.406 13.233 13.031 13.278 13.255 13.225 12.855 12.813 13.234 13.185 12.409 12.49 13.392 12.821 12.986 13.262 13.068 13.348 12.667 12.887 13.14 12.902 13.101 13.842 13.474 12.623 13.126 12.481 13.834 12.769 12.902 12.819 12.635 12.849 13.066 13.525 13.33 12.455 12.429 12.544 13.443 13.392 13.638 12.847 12.956 12.794 13.239 13.604 13.361 13.209 13.266 12.723 13.62 13.061 13.244 13.244 12.652 13.453 12.769 13.91 13.332 13.468 13.775 13.08 13.352 13.518 13.043 12.828 13.011 13.12 13.059 12.552 13.172 13.014 12.694 13.284 12.645 13.502 12.921 12.671 12.895 12.755 12.649 13.189 12.733 12.894 12.896 12.61 13.422 12.068 12.334 12.979 12.988 13.214 13.026 13.421 13.027 13.109 13.371 12.714 12.9 13.464 13.246 12.74 13.25 13.08 13.707 13.63 13.668 13.271 13.102 12.884 13.236 12.865 11.424 13.174 13.132 12.779 13.001 12.806 12.971 11.814 12.803 13.59 12.488 12.621 13.125 13.267 13.356 12.999 12.407 13.079 13.281 13.34 12.962 13.422 13.44 12.923 13.337 13.744 13.459 13.737 13.499 12.996 12.402 13.023 12.584 13.048 12.714 12.349 14.105 13.207 13.116 12.732 13.704 13.029 12.748 12.87 11.538 12.9 13.252 13.028 12.69 13.222 13.17 13.294 13.24 12.858 13.621 13.228 13.255 12.775 12.887 12.596 12.519 12.905 12.566 13.041 12.836 13.178 13.271 13.684 12.87 12.741 13.143 12.82 12.458 13.107 13.807 13.268 13.325 13.786 13.507 12.928 13.376 13.609 13.333 13.174 13.348 13.445 12.825 13.388 12.538 12.464 12.935 13.261 13.03 12.789 13.112 12.771 12.65 13.281 13.614 13.61 13.046 12.371 12.532 12.551 12.699 13.006 13.217 13.222 12.968 12.917 12.983 13.485 13.494 12.948 13.232 13.256 13.659 13.391 12.882 13.384 13.369 564.5354708_MZ Ceramide with formula C36H71NO3 Un 1.0 None None None None Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. C36H71NO3 None None None 11.041 10.17 10.355 9.115 9.206 11.787 11.274 10.264 11.215 10.284 9.783 10.981 9.879 9.848 9.598 9.692 9.678 10.202 9.857 9.517 10.044 10.468 10.885 10.169 10.431 9.511 9.884 9.775 10.317 9.992 9.47 9.511 9.629 9.569 10.296 10.73 10.036 10.156 10.512 10.103 11.112 11.453 10.334 10.09 9.56 10.439 10.475 9.48 9.493 9.927 9.692 10.026 10.584 10.079 10.095 10.531 11.23 10.58 10.14 10.757 9.772 10.162 9.325 9.763 9.609 11.525 9.669 9.536 10.555 11.171 10.7 9.542 9.879 10.283 9.764 9.995 9.872 10.106 10.547 9.705 9.873 9.901 10.272 10.117 10.375 10.234 9.935 10.305 10.202 10.34 9.686 10.179 10.09 10.22 9.625 10.286 10.148 10.28 10.587 10.565 9.867 10.051 10.143 11.066 10.398 10.891 10.507 10.366 10.566 10.794 9.608 9.19 10.008 10.085 9.938 10.201 11.145 11.182 11.114 9.933 12.127 11.085 10.572 10.128 9.848 9.245 9.97 12.808 10.157 10.936 10.348 9.714 11.784 10.825 10.239 11.061 10.024 10.237 10.079 10.246 10.415 9.804 10.446 9.7 9.834 10.31 9.874 9.653 10.401 10.1 10.032 10.43 9.994 10.163 12.289 11.645 10.277 10.002 9.721 10.176 10.346 9.956 10.004 9.386 10.9 10.694 9.583 10.625 10.536 9.829 10.289 10.053 10.025 10.85 9.701 9.859 9.729 10.217 9.927 9.964 10.24 11.164 10.009 11.303 10.101 10.778 9.946 9.908 10.913 10.243 10.82 10.154 9.33 10.118 10.371 9.866 10.13 9.97 10.109 10.286 10.011 10.429 10.621 10.349 10.687 10.405 10.023 10.757 10.574 10.143 10.253 10.162 9.879 9.864 9.762 10.106 10.115 10.48 10.275 10.469 10.02 9.648 9.739 10.074 10.037 10.141 9.945 10.319 10.035 11.239 9.623 10.331 9.998 11.298 11.219 11.355 11.2 10.485 10.218 10.096 10.438 10.139 10.372 10.118 9.957 10.242 10.614 10.248 11.086 11.281 11.472 10.395 10.398 10.239 9.992 9.976 10.045 10.729 10.089 10.203 9.806 10.291 10.76 11.88 10.501 10.569 11.537 10.119 9.708 9.74 10.148 9.941 9.984 9.875 10.466 10.522 10.244 10.135 10.272 10.612 10.684 10.554 9.905 10.757 9.838 9.873 10.572 9.932 10.712 11.159 10.26 9.61 10.132 10.308 9.437 10.022 11.166 9.882 10.338 10.414 11.361 10.476 10.312 9.292 9.804 9.893 9.567 9.775 10.098 10.12 9.665 9.978 10.806 10.076 9.912 10.453 10.342 10.77 10.455 9.925 10.732 10.709 10.294 11.029 11.183 11.18 11.154 10.325 10.827 10.059 9.991 10.045 10.581 10.259 10.278 9.888 10.185 12.77 10.146 9.899 10.585 10.368 10.359 10.273 9.409 11.612 10.484 10.362 10.273 9.857 10.531 10.583 10.663 10.047 12.216 11.284 10.113 10.936 10.334 9.757 9.88 9.718 10.418 9.815 10.088 10.439 9.84 11.246 10.022 10.239 10.31 10.519 10.238 9.737 10.015 10.85 10.299 9.703 9.653 9.544 10.243 11.385 10.125 9.464 10.217 11.016 9.639 9.597 9.794 10.942 10.553 11.145 9.729 10.152 10.39 11.263 9.889 10.101 10.251 9.728 10.392 10.194 11.076 10.401 11.271 10.781 10.463 10.544 10.305 9.514 11.436 9.683 11.462 9.626 9.894 10.238 11.274 10.309 10.142 11.031 10.495 10.21 11.082 9.733 9.819 9.423 10.788 10.893 10.525 9.897 10.172 11.55 10.14 10.791 10.238 10.439 10.82 9.977 9.919 9.973 10.129 10.217 10.558 10.827 10.686 11.48 11.578 9.963 9.992 10.339 10.62 11.16 10.444 10.412 10.284 12.462 10.015 9.697 9.434 9.99 10.218 11.318 12.034 10.798 9.906 9.746 10.968 9.896 11.22 10.661 10.305 10.566 10.956 11.232 10.54 10.398 10.179 10.321 10.681 10.353 9.967 10.937 10.282 10.159 10.841 10.405 10.237 10.593 9.753 10.449 10.049 10.301 10.24 11.256 10.09 10.059 10.894 10.462 10.404 10.903 9.981 9.985 9.908 10.259 9.207 10.695 10.232 9.493 10.676 11.058 10.02 9.633 9.72 9.983 10.099 9.904 10.246 10.145 10.611 10.039 9.515 11.333 9.672 10.141 9.682 10.097 10.178 10.121 12.056 10.078 9.565 11.091 9.952 10.038 9.523 9.411 9.665 10.3 9.968 10.235 9.865 9.81 10.412 9.536 9.769 9.52 9.794 9.66 10.287 9.499 10.414 10.038 10.082 10.363 9.655 9.862 10.048 10.167 10.511 10.767 9.837 10.035 10.663 9.783 10.254 9.639 11.843 9.761 9.878 9.942 10.115 10.291 9.907 10.973 10.005 9.468 9.504 10.107 10.374 9.244 10.268 9.772 10.548 9.747 9.611 9.667 9.873 9.776 9.642 9.59 9.547 9.292 9.947 9.736 9.532 10.05 10.118 9.941 9.877 9.63 9.819 9.772 9.691 10.276 9.511 10.257 10.204 10.028 565.0468820_MZ Uridine diphosphate glucose Un 1.0 None None None None Uridine diphosphate glucose is a key intermediate in carbohydrate metabolism. Serves as a precursor of glycogen, can be metabolized into UDPgalactose and UDPglucuronic acid which can then be incorporated into polysaccharides as galactose and glucuronic acid. Also serves as a precursor of sucrose lipopolysaccharides, and glycosphingolipids. C15H24N2O17P2, Uridine diphosphategalactose None None None 13.847 15.18 14.74 15.057 13.565 13.077 14.719 14.979 14.816 14.69 14.456 14.577 13.848 15.377 15.742 14.369 15.091 14.706 14.722 15.271 15.116 16.043 14.617 15.38 14.32 14.777 14.964 15.547 14.768 14.949 15.871 15.185 15.728 15.907 15.119 14.699 15.125 14.396 15.751 15.037 15.697 15.02 16.277 15.029 15.954 15.712 13.666 15.494 14.902 14.555 15.026 14.366 14.097 14.839 15.503 13.19 15.15 15.309 15.048 15.833 15.036 15.35 15.061 15.145 15.124 15.434 15.139 15.384 16.465 14.757 14.702 14.904 15.813 15.32 15.043 15.522 15.388 15.895 15.236 14.777 15.008 14.675 15.101 16.033 14.982 15.29 14.439 14.488 15.226 15.111 14.694 15.328 14.38 14.916 14.931 14.412 14.641 15.479 15.344 15.558 15.347 15.98 14.398 13.061 15.242 15.025 15.813 14.468 15.41 14.955 16.075 15.846 15.142 15.35 14.96 14.908 14.876 13.666 14.774 15.36 15.162 15.434 15.81 14.413 14.403 12.651 13.104 14.052 14.564 15.018 14.861 14.552 14.16 15.433 15.338 14.74 15.853 12.214 12.383 14.832 14.85 14.408 14.542 14.865 14.089 14.69 15.013 15.064 15.101 14.272 15.495 14.382 15.601 15.477 15.2 14.56 15.977 15.01 15.002 14.758 15.31 14.719 15.575 15.779 14.65 14.776 14.542 15.022 15.083 15.477 14.726 14.857 14.74 14.654 15.339 14.76 14.928 14.905 15.211 15.738 15.072 14.778 15.532 15.337 15.081 14.133 14.79 15.313 15.501 15.127 14.866 15.488 14.599 13.827 14.615 14.596 14.39 14.923 13.471 13.587 15.591 15.378 15.155 14.954 14.75 15.387 15.27 15.199 14.988 14.669 15.364 15.08 14.707 15.463 15.254 15.458 15.798 15.205 16.246 15.509 11.824 12.566 14.803 13.959 15.144 14.818 12.364 12.223 14.407 14.888 13.952 14.841 15.019 14.673 15.125 14.235 14.66 15.327 15.179 14.828 15.929 15.548 14.819 14.604 14.802 15.571 15.03 15.437 15.554 15.715 15.296 14.872 14.59 15.439 15.914 15.561 15.299 14.879 14.845 14.609 14.574 15.359 15.1 14.633 15.005 15.44 15.817 13.75 15.031 15.446 13.927 15.804 14.641 15.181 14.975 14.885 15.137 15.64 15.271 14.871 14.659 15.69 14.119 14.285 14.311 15.297 15.739 15.112 15.106 14.834 15.125 15.578 15.234 15.85 15.539 15.769 15.006 15.801 15.808 15.163 13.283 15.467 14.814 15.476 15.686 14.805 15.322 15.523 15.856 15.203 15.584 14.866 15.056 15.153 15.543 15.538 15.534 15.327 16.068 15.17 14.895 15.671 15.83 14.85 14.526 14.104 13.98 15.305 15.612 13.304 14.793 15.376 15.673 15.524 14.704 14.902 14.864 14.734 15.362 15.002 14.804 14.953 14.867 15.086 15.281 16.265 15.583 14.625 15.113 14.825 15.061 14.98 14.826 14.494 14.508 15.125 15.211 14.968 14.39 15.001 13.652 14.755 13.171 15.13 16.17 14.932 14.568 14.959 15.647 15.435 15.817 15.349 15.135 15.311 15.728 15.418 15.899 14.352 15.175 14.59 14.409 15.453 14.798 12.687 13.789 15.646 14.967 14.947 14.748 14.658 14.997 14.242 14.541 14.56 14.55 14.967 15.957 15.209 14.142 14.729 14.141 16.05 15.08 14.17 14.603 14.314 14.515 14.695 15.344 14.17 13.57 14.565 14.971 14.948 14.653 15.703 14.423 15.03 14.969 15.268 16.163 15.209 15.286 15.662 14.803 15.954 14.394 14.76 15.651 14.673 15.848 14.612 16.164 15.615 15.475 16.128 14.833 14.756 15.48 14.958 14.644 14.462 14.795 14.841 14.043 15.438 14.955 14.677 15.4 14.462 15.891 15.213 14.791 15.053 14.468 14.631 15.202 14.898 14.828 15.407 14.342 15.427 13.91 14.035 13.628 14.782 15.186 14.991 15.492 15.291 14.623 15.289 14.456 15.055 15.474 15.237 14.497 14.933 13.73 15.25 16.043 15.399 14.984 14.965 14.796 15.195 14.781 13.052 15.312 15.268 15.154 14.851 14.984 15.305 13.56 14.146 16.148 14.576 14.724 15.226 15.286 15.517 13.425 13.791 15.069 15.692 15.816 15.033 15.946 15.983 14.786 14.344 15.661 15.675 16.55 15.903 14.866 14.324 14.639 14.132 15.124 14.933 14.185 16.684 15.755 15.673 14.616 16.554 15.941 14.745 15.455 13.461 15.229 15.487 15.606 14.613 14.605 15.176 15.403 15.435 14.948 15.955 15.272 14.855 13.596 14.915 14.338 14.302 14.793 14.098 14.302 14.449 15.653 15.665 16.133 15.105 14.847 15.653 14.205 13.707 15.004 16.509 14.852 15.511 15.737 15.458 15.59 15.826 15.805 15.551 15.591 15.414 15.294 14.5 15.961 14.778 14.746 15.106 15.701 15.386 15.074 15.622 15.265 14.979 15.525 16.312 16.195 15.132 14.337 14.336 14.454 14.665 15.054 15.44 15.063 15.49 15.502 15.359 15.369 15.247 15.224 15.543 15.442 15.496 14.689 14.015 15.322 15.444 586.3245477_MZ LysoPhosphatidylcholine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)) Un 1.0 None None None None LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position. The docosahexaenoic acid moiety is derived from fish oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. C30H50NO7P None None None 11.887 11.888 11.307 11.28 11.735 11.87 11.626 13.121 11.827 11.557 11.22 11.622 11.013 11.557 11.372 11.443 11.233 11.702 11.646 11.134 11.784 11.297 11.857 11.329 11.487 11.152 11.646 11.152 11.189 11.369 11.272 11.272 11.665 11.502 11.45 12.089 11.491 10.967 11.643 11.884 11.55 12.091 11.6 11.063 11.732 11.261 12.347 11.151 11.154 11.073 11.253 11.934 11.045 11.183 12.623 11.74 11.825 11.392 11.336 11.183 11.676 11.78 11.189 11.496 11.244 11.347 11.477 11.565 11.528 11.65 11.878 11.391 11.306 11.87 11.043 11.731 12.251 11.401 12.045 11.533 11.486 11.095 11.37 11.324 11.925 11.697 11.554 11.591 11.651 11.609 10.863 11.226 11.843 11.087 11.361 11.671 11.587 11.534 11.414 11.737 11.076 11.356 11.812 12.479 11.678 11.708 11.356 12.02 11.626 11.674 11.356 11.051 11.483 11.679 11.489 12.142 11.429 11.807 12.252 11.508 11.877 11.762 11.671 11.116 11.484 13.032 12.49 11.355 11.692 11.655 11.584 11.435 11.542 11.525 11.942 11.349 11.423 12.452 12.069 11.663 11.045 11.329 11.531 11.169 11.521 11.637 11.891 11.13 11.301 11.846 11.748 11.518 11.924 11.301 11.562 11.734 11.553 12.06 11.439 11.266 11.861 11.309 11.339 12.235 11.396 11.423 12.139 11.683 11.928 11.812 11.4 11.476 11.245 11.891 10.696 11.439 11.517 11.251 12.244 11.615 11.201 11.408 11.558 11.399 11.185 11.141 11.518 11.681 11.359 11.549 11.183 11.465 11.19 11.522 11.713 11.375 12.148 11.164 11.384 11.821 11.619 11.862 12.316 11.199 11.628 11.976 11.176 11.853 11.509 11.736 11.309 11.358 13.325 11.189 11.494 11.295 11.431 11.344 11.363 11.613 12.404 12.474 11.886 11.809 11.585 11.465 12.672 12.693 11.579 11.906 12.135 11.766 11.288 11.645 11.874 11.257 11.696 11.694 11.608 11.22 11.243 11.434 11.494 11.548 11.555 11.179 12.332 12.703 11.673 11.61 11.59 11.67 11.279 11.488 11.234 11.434 11.532 11.533 11.588 11.542 11.244 11.713 11.523 11.87 12.15 12.315 12.24 11.381 10.933 10.911 11.831 11.013 11.536 11.247 11.274 12.003 11.749 11.332 11.358 12.051 11.381 11.591 11.968 11.302 11.188 10.968 11.561 11.097 11.577 11.388 11.31 11.178 11.809 11.55 11.6 11.379 11.586 10.962 11.246 11.412 11.481 11.547 11.686 11.756 11.235 11.535 11.487 11.35 11.505 11.473 11.108 11.636 11.523 11.464 12.05 11.773 11.801 11.529 11.913 11.575 12.204 11.731 11.777 11.518 11.704 11.868 11.764 11.847 11.663 12.578 11.307 11.084 11.731 11.426 12.063 11.661 11.856 11.048 11.56 10.891 11.316 11.888 11.978 11.13 10.704 11.267 11.182 11.21 11.193 11.697 11.508 11.905 11.941 11.805 12.268 12.23 11.422 11.722 11.532 11.129 11.175 11.432 11.602 11.112 11.122 12.042 11.291 11.432 11.367 12.2 11.311 11.599 13.147 11.459 10.952 11.53 11.29 11.228 11.125 11.336 11.708 11.426 11.583 11.741 12.724 11.349 11.208 11.514 11.965 11.969 11.484 12.018 10.896 13.016 12.094 12.132 10.829 12.557 11.502 11.498 11.815 11.436 12.21 12.177 12.47 11.799 11.431 11.708 12.056 10.906 11.66 11.346 11.944 11.189 11.357 11.633 11.383 11.819 11.868 11.434 11.57 11.652 11.599 12.061 11.547 12.032 12.0 12.018 11.402 11.878 11.643 12.026 11.589 11.668 11.551 11.567 12.771 14.583 11.682 12.092 11.665 11.642 11.389 11.457 11.767 11.833 11.688 11.606 11.4 11.367 11.338 11.419 11.512 11.626 11.445 11.502 11.461 11.283 11.626 11.962 11.592 11.499 11.788 11.756 10.962 11.144 11.466 10.693 11.477 11.746 11.766 12.32 11.668 11.665 12.561 11.417 11.455 11.592 11.26 11.47 11.062 11.972 11.258 11.887 11.781 11.751 11.963 11.972 11.349 11.352 11.937 11.552 11.737 11.444 12.016 11.462 11.889 11.466 11.976 11.395 11.642 11.809 11.404 12.086 11.061 11.789 11.47 11.502 11.386 11.386 10.892 10.928 10.754 11.588 11.382 10.916 11.87 11.745 11.495 11.433 11.26 11.216 11.316 11.284 11.0 11.78 11.66 11.564 11.494 12.358 11.203 11.885 11.5 11.228 11.705 11.409 11.002 12.073 11.792 12.286 11.597 11.746 12.447 11.046 11.262 10.807 11.489 11.596 11.555 11.043 11.546 11.492 11.608 11.276 11.208 10.885 11.194 12.188 11.117 11.613 11.167 11.326 11.416 11.34 11.431 11.086 11.552 11.288 11.421 11.671 11.512 11.808 11.284 11.692 11.423 11.697 11.491 11.234 11.07 11.419 11.254 11.384 12.03 11.345 11.433 11.561 11.281 11.713 11.364 11.5 11.197 10.981 11.105 10.993 11.113 11.492 11.678 11.245 11.516 11.347 11.13 11.399 11.04 10.873 10.778 11.337 11.644 11.09 567.1621003_MZ SN38 glucuronide Un 1.0 None None None None C28H28N2O11 None None None 10.923 11.178 12.196 10.698 11.438 11.117 10.987 11.225 10.787 10.804 10.87 11.777 10.71 10.966 11.801 11.758 11.091 11.18 11.531 11.404 10.996 10.774 10.648 10.83 11.266 11.225 11.421 10.581 11.818 11.317 11.637 11.066 10.943 11.43 11.088 11.154 11.324 10.391 11.232 11.083 10.645 10.776 11.379 11.041 11.626 11.582 11.044 10.85 11.002 11.057 11.374 11.612 11.03 11.218 10.997 10.946 11.267 12.296 11.891 11.762 10.926 10.803 10.677 11.402 10.812 11.015 10.753 11.056 11.712 12.549 12.209 11.388 11.781 11.166 11.261 11.606 10.781 12.061 10.774 11.273 11.258 11.235 10.965 11.142 11.117 10.886 11.132 11.092 11.348 10.8 10.947 11.067 10.964 11.994 10.862 11.639 11.183 11.381 11.172 10.82 11.28 11.084 10.711 11.273 11.313 11.81 11.398 10.664 11.529 11.253 11.513 11.261 11.794 11.583 11.249 10.965 11.876 11.127 11.495 10.936 11.599 11.151 11.637 10.766 10.976 12.823 12.89 12.338 11.517 10.856 11.147 11.004 12.439 11.343 10.922 11.024 11.217 13.154 13.576 11.475 11.032 11.103 11.183 10.555 11.037 11.283 11.189 10.886 12.337 10.57 10.925 10.805 10.457 10.784 11.367 11.707 10.908 11.166 12.391 11.552 10.97 10.96 11.39 11.2 11.046 11.059 11.586 11.771 11.522 10.973 11.17 10.908 11.115 11.109 12.146 11.015 10.904 11.383 10.692 11.454 11.419 12.994 11.954 12.578 12.749 11.41 10.989 11.241 11.106 10.913 11.745 11.209 10.999 11.487 11.632 10.951 11.358 11.089 11.125 11.026 10.998 10.914 11.06 11.296 11.094 10.884 10.946 12.065 10.881 11.362 11.58 10.998 10.612 10.702 10.978 11.503 11.378 10.854 11.207 11.235 12.033 11.878 10.745 11.834 10.836 10.866 13.199 13.226 11.203 10.856 11.097 11.474 11.676 11.855 10.875 10.983 10.964 10.93 11.122 11.156 11.315 11.268 11.183 10.791 11.661 11.698 10.693 10.601 10.612 11.532 11.603 11.087 11.138 11.348 11.403 10.919 11.413 11.591 10.777 11.208 10.983 11.671 10.867 11.566 11.302 11.09 11.845 11.929 10.949 11.437 11.3 11.022 12.121 11.326 12.577 10.846 11.261 10.976 11.133 10.853 10.884 11.133 10.65 11.293 10.744 10.846 11.037 11.883 11.408 11.696 11.837 11.254 10.966 11.364 11.558 11.662 11.702 10.918 11.252 10.775 10.877 11.127 11.111 11.128 11.516 10.978 11.366 11.308 11.603 11.576 11.646 12.022 10.777 10.771 10.856 11.973 11.958 10.706 10.909 11.826 10.855 11.156 10.822 11.077 10.894 10.842 10.977 10.779 11.168 11.249 10.955 11.33 12.462 11.653 11.922 11.225 11.807 14.599 10.963 11.497 11.762 10.955 10.783 11.573 11.043 11.505 11.082 11.127 10.88 11.26 11.201 11.506 10.977 10.916 10.915 11.327 10.872 10.558 11.638 11.117 11.162 10.973 11.508 11.317 11.49 11.01 11.399 10.75 10.811 11.172 12.522 11.141 11.32 10.968 11.535 12.704 11.075 11.075 11.171 11.455 11.141 12.142 10.788 11.232 11.04 11.216 11.38 10.898 11.017 11.065 10.98 11.181 10.908 11.185 11.026 11.228 11.293 10.876 10.935 11.182 11.224 10.719 11.028 10.846 11.115 10.817 11.158 10.865 10.868 11.911 11.6 11.078 11.328 10.962 11.103 10.878 11.701 11.127 10.902 12.563 11.462 11.318 10.926 10.792 11.408 11.06 10.919 10.973 12.186 10.852 10.999 10.898 10.949 11.392 11.11 11.115 11.077 10.807 11.036 11.007 11.15 11.152 11.075 10.86 11.289 11.35 11.031 11.242 11.088 11.43 11.534 11.64 10.985 11.179 11.225 11.176 11.643 11.385 10.781 10.883 11.418 11.955 10.865 10.63 11.064 11.577 11.349 11.114 10.775 11.388 11.218 11.293 10.924 11.404 10.792 10.831 11.363 11.095 11.379 11.231 11.038 11.483 11.535 10.845 10.853 10.696 11.679 11.935 11.552 10.64 10.985 10.818 11.253 12.31 10.948 10.883 11.342 10.88 10.765 10.656 10.853 10.607 11.055 10.905 10.816 11.225 11.821 10.953 11.698 11.252 11.482 11.164 10.934 11.21 11.575 11.485 11.11 10.741 11.167 11.046 10.996 12.157 11.332 11.353 11.363 11.185 11.258 11.288 12.805 10.953 11.932 10.765 11.715 11.029 11.191 11.384 12.142 11.117 11.09 10.988 11.575 11.351 11.053 11.301 11.64 11.573 11.752 11.458 11.343 11.629 11.104 11.077 10.88 11.297 11.005 11.678 11.566 11.124 11.81 12.178 11.117 11.951 12.909 10.946 10.971 11.12 11.458 10.741 11.169 12.353 11.413 12.134 11.283 11.617 11.137 10.659 11.23 11.031 12.133 11.169 11.392 10.878 12.425 11.359 10.836 11.201 11.396 11.577 11.458 11.247 11.268 11.211 10.412 11.016 10.923 11.395 10.952 11.626 10.96 11.193 11.337 11.22 11.056 11.578 10.895 11.169 10.902 10.603 567.3153956_MZ Deoxycholic acid 3-glucuronide Un 1.0 None None None None C30H48O10 None None None 11.374 12.35 12.253 11.366 12.083 11.05 11.012 11.232 11.056 11.362 10.812 11.112 10.761 10.762 11.134 10.824 11.699 12.636 12.027 11.55 11.093 11.238 11.183 11.304 11.225 11.12 11.633 11.362 11.744 13.244 11.757 11.671 11.585 11.734 11.536 11.153 11.1 10.721 11.501 10.798 11.206 11.312 11.357 10.961 11.869 11.23 12.401 11.551 11.356 11.151 11.931 11.394 11.518 11.543 11.583 11.277 10.994 11.0 11.082 10.904 10.953 11.196 11.331 11.186 10.85 11.352 11.646 10.899 11.66 11.132 10.824 11.739 11.805 11.714 11.269 12.755 13.607 11.654 11.107 11.904 10.662 11.228 11.68 11.366 11.599 11.792 11.027 11.42 11.703 11.352 11.517 11.405 11.621 11.09 11.558 11.503 11.434 11.596 11.124 11.109 10.949 11.4 11.307 11.129 11.184 11.094 11.348 11.136 10.923 10.825 11.457 11.387 11.227 11.577 10.989 11.959 11.438 11.276 11.293 10.844 11.321 11.075 11.361 10.735 10.992 11.707 11.47 11.333 11.592 11.898 11.347 11.45 11.725 10.649 10.827 11.283 10.781 11.566 11.296 11.627 11.251 10.755 11.69 11.321 11.471 11.416 12.425 11.638 11.276 11.723 12.692 11.593 11.549 11.13 11.191 11.197 10.777 11.161 11.147 11.246 10.922 10.934 10.854 11.452 10.896 11.129 12.002 11.583 12.102 11.518 11.055 10.929 10.962 11.073 11.464 12.312 12.009 11.532 11.825 11.148 11.832 11.859 12.998 11.546 12.235 11.03 11.708 11.167 11.504 11.248 10.824 11.084 12.387 11.326 12.508 12.178 11.779 11.176 11.476 12.334 11.075 11.596 11.48 11.373 11.577 11.354 11.406 11.821 10.944 12.159 11.109 10.918 12.165 11.128 12.214 11.291 11.771 10.801 11.054 11.045 11.338 11.209 11.599 11.631 11.055 11.101 11.504 11.32 11.511 11.64 11.934 11.351 11.836 11.785 11.144 11.069 11.46 11.175 11.416 10.788 11.933 10.921 11.425 12.022 11.604 11.124 11.425 11.361 11.75 10.802 11.04 10.998 10.873 10.493 10.819 12.056 12.208 12.024 12.232 11.46 12.078 12.043 10.794 11.109 11.453 11.233 11.281 11.34 11.293 11.332 11.912 11.52 11.389 11.673 11.463 11.753 10.915 10.613 11.113 11.096 10.915 11.213 13.283 11.443 11.347 10.924 11.306 11.589 12.412 11.346 11.312 11.343 12.092 11.26 11.3 11.219 10.926 10.733 11.36 10.803 11.785 12.556 12.382 11.926 11.146 12.44 11.502 11.652 11.61 11.433 10.907 11.116 11.898 11.146 11.497 11.286 11.249 11.169 11.112 11.546 11.031 10.822 11.337 11.225 11.372 11.251 11.354 11.089 11.125 12.937 10.78 10.742 11.886 11.652 11.606 12.795 10.899 10.944 11.62 11.029 11.283 11.198 11.488 11.112 11.471 11.184 10.637 11.073 10.84 11.432 11.058 11.807 11.562 11.344 11.023 11.058 11.059 11.007 12.235 12.225 11.603 12.142 11.524 11.486 10.955 11.182 11.495 10.951 11.263 11.098 11.382 11.195 11.639 10.954 11.118 11.415 11.797 11.649 11.51 11.989 11.661 11.101 10.913 11.922 11.919 11.93 11.359 12.463 11.326 11.448 11.315 11.742 10.877 11.863 11.328 11.374 11.025 12.025 10.815 10.844 11.349 11.07 11.592 11.326 11.252 11.505 11.359 11.042 11.515 11.34 11.354 11.319 11.713 11.73 11.259 11.133 10.958 10.886 11.148 10.889 11.12 11.24 11.062 12.092 11.603 12.084 10.971 11.126 11.369 11.624 10.92 11.188 10.923 11.077 10.943 10.959 12.069 12.783 11.053 11.081 11.293 12.212 11.299 11.39 11.619 11.175 10.799 11.131 11.986 11.289 11.174 11.27 11.172 10.849 11.212 11.065 11.311 11.711 12.05 11.44 10.837 11.413 11.461 11.717 11.298 11.645 10.637 10.999 11.226 11.109 11.153 11.521 11.118 10.868 11.254 10.68 11.78 11.115 11.596 11.362 11.114 10.856 11.168 11.182 11.018 11.141 10.988 11.755 11.721 10.846 12.245 11.606 11.745 12.161 12.004 12.092 11.294 10.966 11.494 11.107 12.294 12.282 11.913 12.044 11.678 11.196 11.082 12.392 10.972 11.236 11.329 11.186 11.504 12.354 11.175 11.086 12.406 12.369 11.765 11.595 11.542 11.303 11.626 10.78 10.877 11.249 11.017 10.791 11.159 11.218 10.699 11.733 11.817 10.795 11.18 11.321 10.967 11.38 11.165 11.341 10.792 11.38 11.773 11.132 11.262 11.311 11.344 11.947 11.267 11.043 11.547 12.015 11.264 11.111 11.349 10.787 10.981 11.771 11.728 11.569 11.374 11.341 11.449 11.139 10.901 10.956 11.454 11.391 12.534 10.9 10.693 11.595 11.483 11.067 10.754 11.648 11.085 10.913 11.322 11.992 11.153 11.291 11.275 11.165 11.867 10.867 10.586 12.444 11.807 11.471 12.877 10.904 10.787 11.163 11.264 11.288 11.39 11.321 10.924 11.215 10.696 11.307 11.068 11.34 11.016 11.951 11.174 10.539 568.3522274_MZ Lysophospholipid with formula C30H52NO7P Un 1.0 None None None None LysoPC(22:5(4Z,7Z,10Z,13Z,16Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(22:5(4Z,7Z,10Z,13Z,16Z)), in particular, consists of one chain of docosapentaenoic acid at the C-1 position. The docosapentaenoic acid moiety is derived from animal fats and brain. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. C30H52NO7P None None None 10.865 11.037 10.569 10.346 11.581 10.563 10.531 11.141 10.755 10.619 10.33 10.566 10.161 10.251 10.444 10.295 10.292 11.074 10.829 10.139 10.716 10.206 10.65 10.202 10.68 10.305 10.867 10.727 10.416 11.409 10.428 10.457 11.09 10.685 10.6 11.211 10.915 10.116 10.518 10.507 10.564 10.625 10.891 10.193 11.687 10.298 11.528 10.104 10.426 10.486 10.546 10.692 10.58 10.334 10.926 10.885 10.455 10.758 10.602 10.208 10.708 10.615 10.571 10.512 10.263 10.252 10.536 10.278 10.699 10.732 10.523 10.656 10.485 11.003 10.355 10.953 11.477 10.561 10.636 10.535 10.534 10.086 10.404 10.26 10.661 10.836 10.351 10.676 10.679 10.453 10.199 10.267 10.498 10.327 10.701 10.684 10.318 10.454 10.36 10.443 10.187 10.415 10.656 10.832 10.57 10.771 10.587 10.795 10.519 10.33 10.724 10.438 10.442 10.705 10.605 10.875 10.482 10.845 11.006 10.468 10.848 10.814 10.9 10.249 10.931 10.927 10.971 10.481 10.57 10.656 10.525 10.661 10.724 10.372 10.396 10.422 10.591 10.917 10.59 10.977 10.257 10.378 10.66 10.233 10.45 10.636 10.693 10.415 10.371 10.754 10.959 10.865 10.86 10.548 10.614 10.612 10.688 10.683 10.304 10.619 10.543 10.152 10.51 10.971 10.597 10.476 11.361 10.83 11.054 10.868 10.626 10.536 10.375 10.738 10.04 10.572 10.742 10.3 11.359 10.723 10.204 10.83 10.88 10.319 10.488 10.457 10.547 10.44 11.224 10.433 10.112 10.816 10.852 10.434 10.861 10.598 10.827 10.281 10.632 10.756 10.623 10.622 11.101 10.502 10.705 11.176 10.39 11.094 10.508 10.934 10.559 10.504 11.461 10.365 11.002 10.384 10.465 10.614 10.631 10.489 10.784 10.684 10.521 11.046 10.447 10.47 11.111 11.022 10.511 10.812 11.192 10.88 10.521 10.664 10.512 10.739 10.621 10.431 10.624 10.301 10.357 10.425 10.635 10.851 10.654 10.447 11.292 10.804 10.814 10.495 10.083 10.747 10.393 10.375 10.38 10.49 10.811 10.912 10.94 10.75 10.667 10.782 10.631 10.643 11.352 10.803 10.515 10.45 10.383 10.529 11.253 10.382 10.846 10.512 10.427 10.84 10.824 10.246 10.228 10.799 10.471 10.838 11.287 10.405 10.684 10.372 10.787 10.21 10.579 10.607 10.474 10.332 10.789 10.46 10.325 10.373 10.727 10.113 10.283 10.571 10.637 11.386 11.218 10.61 10.194 10.82 10.446 10.433 10.281 10.458 10.241 10.829 10.614 10.329 10.865 10.682 10.762 10.473 10.529 10.716 10.792 10.229 10.793 10.392 10.622 10.655 10.5 10.813 10.771 12.216 10.345 10.184 10.782 11.022 10.768 11.253 10.813 10.516 10.595 10.18 10.653 11.062 10.508 10.363 10.185 10.429 10.32 10.534 10.402 10.683 10.479 10.885 10.703 10.855 10.695 10.857 10.303 10.807 11.361 10.765 10.434 10.95 10.547 10.487 10.281 10.972 10.476 10.615 10.643 10.786 10.345 10.634 11.166 10.193 10.574 10.522 10.809 10.301 10.547 10.266 10.728 10.526 10.723 10.831 11.488 10.757 10.364 11.317 10.69 10.842 10.784 11.139 10.119 11.369 10.92 10.797 10.337 11.305 10.338 10.433 11.052 10.861 11.02 10.936 11.112 11.016 10.653 10.405 11.005 10.322 10.526 10.419 10.823 10.421 10.479 10.412 10.259 10.599 10.405 10.5 10.558 10.964 10.358 10.872 10.667 10.827 10.64 10.84 10.489 10.931 10.598 10.992 10.647 10.577 10.709 10.868 11.334 12.662 10.738 10.812 10.346 11.06 10.502 10.376 11.067 10.921 10.608 10.243 10.649 10.679 10.537 10.818 10.349 10.4 10.615 10.125 10.449 10.494 10.961 10.986 10.535 10.589 10.441 10.518 10.415 10.45 10.335 10.292 10.94 10.61 10.808 10.81 10.592 10.56 11.006 10.437 10.62 10.429 10.477 10.245 10.234 10.567 10.185 10.72 10.498 10.754 10.324 11.575 10.451 10.203 11.029 11.121 10.64 10.765 10.907 11.991 11.296 10.657 10.649 10.4 11.105 10.823 10.572 11.138 10.635 10.627 10.754 10.83 10.304 10.567 10.072 10.114 10.664 10.923 10.353 10.373 10.986 10.85 10.473 10.489 10.465 10.328 10.403 10.162 10.25 10.684 10.383 10.652 10.634 10.948 10.332 11.03 10.488 10.121 10.348 10.457 10.196 11.08 10.746 10.971 10.554 10.773 10.809 10.276 10.287 9.971 10.564 10.593 10.6 10.281 10.758 10.652 10.771 10.481 10.244 10.299 10.145 11.506 10.601 10.598 10.56 10.444 10.248 10.44 10.458 10.107 10.927 10.442 11.185 10.441 10.004 10.829 10.512 10.649 10.509 10.997 10.712 10.237 10.158 10.708 10.43 10.531 11.758 10.507 10.774 10.427 10.374 11.054 10.317 10.503 10.887 9.891 10.187 10.29 10.297 10.185 10.719 10.485 10.323 10.343 10.251 10.553 10.264 9.966 10.218 11.013 10.599 10.499 598.8972000_MZ Inositol 1,3,4,5,6-pentakisphosphate Un 1.0 None None None None C6H17O21P5 None None None 11.309 11.272 11.261 12.187 11.742 11.543 11.847 11.431 11.82 11.585 12.084 11.662 12.049 11.79 11.879 11.791 11.403 11.038 11.497 11.696 11.789 11.586 11.783 11.757 11.825 12.195 11.553 11.915 11.704 10.885 11.75 11.762 11.727 11.475 11.895 11.49 11.719 12.394 11.411 11.861 11.205 11.491 11.928 12.137 11.529 11.773 11.226 11.778 11.715 11.823 11.764 11.222 11.17 11.932 11.587 11.811 11.779 11.913 12.227 12.087 11.968 11.972 12.04 11.779 11.853 11.637 11.637 11.723 11.431 11.858 11.477 11.404 11.289 11.144 11.524 11.253 10.935 11.428 11.977 11.384 12.073 11.776 11.529 11.303 11.288 11.165 11.648 11.606 11.497 11.458 11.777 11.45 11.545 11.786 11.352 11.65 11.429 11.334 11.735 11.624 11.71 11.624 11.686 11.568 11.838 11.289 11.43 11.649 11.549 11.557 11.587 11.482 11.626 11.459 12.005 10.88 11.196 11.391 11.876 11.92 11.601 11.468 11.476 11.8 11.952 11.141 11.131 11.054 11.674 11.344 11.277 11.848 11.385 11.913 11.848 11.426 11.986 10.996 11.225 11.271 11.866 12.069 11.306 11.851 11.539 11.3 11.245 11.464 11.559 11.231 10.887 10.887 11.758 11.839 11.291 11.359 11.879 11.619 11.575 11.728 11.765 11.996 11.6 11.523 12.014 11.687 11.475 11.466 11.319 11.517 11.724 12.136 12.15 11.739 11.664 11.539 11.366 11.866 10.889 11.444 11.791 11.42 11.464 11.682 11.612 11.475 11.569 11.832 11.058 11.559 11.613 11.613 11.096 11.682 11.206 11.613 11.563 11.857 11.624 11.44 11.837 11.629 11.825 11.896 11.367 11.192 11.721 11.691 11.923 11.352 11.724 12.082 11.181 11.869 11.583 11.556 11.461 11.86 11.744 11.998 11.364 11.494 11.525 11.838 11.898 11.87 11.198 11.314 11.61 11.264 11.492 11.2 11.766 11.468 11.365 11.498 11.616 11.574 11.946 11.979 11.477 11.636 11.611 11.339 11.495 11.771 11.501 11.204 10.568 11.637 11.323 11.972 12.241 12.162 11.961 11.745 11.351 11.6 11.34 11.622 12.05 11.29 11.916 11.387 11.412 11.934 11.705 11.6 12.093 11.684 11.719 11.699 11.699 11.465 11.591 11.286 11.894 11.948 11.79 11.717 11.896 11.375 10.931 11.847 12.123 11.926 11.829 11.777 11.68 11.607 11.712 11.988 11.234 11.297 11.483 11.515 11.864 12.112 11.678 12.134 11.349 10.91 10.863 11.401 11.656 11.28 11.787 11.728 11.678 11.532 11.624 11.564 11.323 11.681 11.262 11.657 11.685 11.777 11.497 11.659 11.25 11.569 11.4 11.439 11.484 11.408 11.358 12.08 11.837 10.967 12.171 11.707 11.413 11.747 11.729 11.255 11.892 11.485 11.425 11.895 11.719 11.403 11.49 11.612 11.923 11.514 11.744 11.807 11.868 11.515 11.325 11.388 11.333 11.826 11.536 11.515 11.99 11.622 11.449 11.293 11.618 11.622 11.556 11.536 11.552 11.778 11.568 11.846 11.84 11.775 11.252 11.768 12.105 12.01 11.789 11.409 11.283 11.814 11.919 12.054 11.228 11.736 11.77 12.025 11.116 11.587 11.748 11.301 11.614 11.289 11.468 11.189 11.779 11.475 11.623 11.59 11.959 11.309 12.064 12.052 11.517 11.766 10.987 11.555 11.119 11.707 11.723 11.92 11.517 11.816 11.136 11.816 10.903 11.726 11.566 11.845 11.855 11.776 10.989 12.127 11.981 11.594 11.458 11.355 11.624 11.205 11.431 11.421 11.536 11.384 11.846 11.658 11.496 11.583 11.61 11.528 11.41 11.206 11.714 11.982 11.46 11.197 11.455 11.352 11.546 11.507 11.474 11.526 11.42 11.674 11.422 11.532 11.917 11.89 11.755 11.179 11.804 11.651 11.881 11.422 11.911 11.496 11.412 11.748 11.713 11.759 11.932 11.131 11.782 11.263 11.665 11.583 11.663 11.975 11.725 12.091 11.785 11.545 11.23 11.593 11.931 11.666 11.866 11.674 11.935 12.061 11.773 11.519 11.718 12.163 11.319 11.629 11.258 11.458 11.402 11.359 11.654 12.252 11.896 11.908 11.023 11.06 11.427 11.454 11.914 11.636 11.845 11.537 11.659 11.407 11.815 11.821 11.998 11.429 11.572 11.991 11.248 11.265 11.601 11.592 11.799 11.503 11.643 11.92 11.934 11.681 11.714 11.724 11.466 11.455 12.018 11.146 11.372 11.949 11.875 11.955 11.875 11.573 11.611 11.605 11.854 11.678 11.525 11.935 11.79 11.774 11.518 11.706 11.378 11.524 11.182 11.197 11.689 11.853 11.779 12.0 11.568 11.076 11.413 11.339 11.743 11.731 11.309 12.057 11.667 11.999 11.055 11.967 11.057 11.779 11.762 11.3 11.747 11.613 11.626 11.439 11.826 11.867 11.585 11.638 11.488 11.963 11.568 11.559 11.282 11.815 11.755 11.232 11.933 11.833 11.812 12.296 11.992 12.032 11.818 11.26 12.0 11.833 12.286 12.099 11.966 11.599 11.693 11.428 11.724 11.055 12.029 12.086 579.0154025_MZ Uridine diphosphate glucuronic acid Un 1.0 None None None None Uridine diphosphate glucuronic acid is a nucleoside diphosphate sugar which serves as a source of glucuronic acid for polysaccharide biosynthesis. It may also be epimerized to UDP Iduronic acid, which donates Iduronic acid to polysaccharides. In animals, UDP glucuronic acid is used for formation of many glucosiduronides with various aglycones. The transfer of glucuronic acid from UDP-alpha-D-glucuronic acid onto a terminal galactose residue is done by beta1,3-glucuronosyltransferases, responsible for the completion of the protein-glycosaminoglycan linkage region of proteoglycans and of the HNK1 epitope of glycoproteins and glycolipids. In humans the enzyme galactose-beta-1,3-glucuronosyltransferase I completes the synthesis of the common linker region of glycosaminoglycans (GAGs) by transferring glucuronic acid (GlcA) onto the terminal galactose of the glycopeptide primer of proteoglycans. The GAG chains of proteoglycans regulate major biological processes such as cell proliferation and recognition, extracellular matrix deposition, and morphogenesis. (PMID: 16815917). C15H22N2O18P2, UDP-D-galacturonate, UDP-L-iduronate None None None 11.655 11.995 11.576 11.485 11.273 11.632 12.192 11.812 12.14 11.363 11.655 11.517 12.873 11.924 11.501 11.548 11.876 11.374 11.569 11.584 11.313 12.653 11.966 12.035 11.488 11.755 11.652 11.611 11.55 11.479 11.822 11.945 11.995 12.255 11.611 11.875 12.235 11.889 11.897 11.671 11.922 12.414 12.797 12.106 12.105 12.367 11.477 12.696 11.623 11.448 11.684 12.157 11.552 11.947 12.036 11.306 12.039 12.59 12.312 12.671 11.56 11.676 12.184 11.338 11.315 12.113 11.652 11.844 12.067 12.805 12.082 11.695 12.763 11.807 11.785 11.432 11.43 12.267 12.093 11.596 11.54 12.021 12.46 12.725 12.035 11.527 12.045 11.675 11.875 11.963 12.079 12.2 11.909 12.145 11.471 11.873 11.853 12.438 11.704 11.66 11.336 12.32 11.671 11.977 12.229 12.243 11.985 11.893 11.853 11.611 11.876 12.004 11.739 11.865 11.413 10.899 11.654 11.305 12.063 11.55 12.202 11.898 11.497 12.029 12.113 11.372 11.132 11.977 11.842 12.484 11.827 11.782 12.357 11.833 11.658 12.025 12.298 11.259 11.442 11.577 11.449 11.749 11.899 11.621 11.874 12.237 11.685 12.105 11.812 11.69 11.173 11.135 11.254 11.713 11.613 11.804 12.037 11.744 12.017 11.99 11.734 11.622 11.873 11.805 11.866 12.256 11.915 11.835 11.729 11.464 11.68 11.834 11.723 11.947 11.632 11.492 12.609 11.931 11.193 11.345 12.025 12.822 12.047 11.862 11.56 11.181 11.987 11.968 11.896 12.144 12.202 12.161 11.397 11.507 11.621 11.994 11.974 11.805 11.57 11.226 12.073 12.16 11.825 11.869 11.77 12.09 11.922 12.947 12.195 11.858 11.97 11.564 11.135 11.78 11.908 11.879 12.175 11.917 12.322 12.124 11.325 11.557 11.635 11.492 11.196 11.704 11.28 11.294 11.921 11.985 11.425 11.96 11.912 11.541 11.814 11.464 11.965 12.15 11.43 11.944 12.243 11.768 11.879 11.785 11.55 11.865 11.7 11.306 11.094 11.624 12.233 12.441 12.304 12.134 11.429 12.02 11.502 11.561 11.343 11.764 11.46 11.697 11.82 11.832 11.855 11.568 12.385 11.582 11.351 11.378 11.17 12.134 11.599 11.8 11.347 11.699 11.584 12.179 12.126 12.461 12.056 11.78 11.176 11.4 11.5 11.67 11.531 11.464 11.579 11.621 11.502 11.986 11.672 11.902 11.942 11.702 11.946 12.416 11.76 12.341 11.23 11.26 11.129 11.521 11.965 11.391 11.549 11.755 11.914 11.854 11.742 11.44 11.49 11.639 11.483 11.383 11.363 12.44 11.522 11.257 11.531 11.524 11.818 12.12 12.064 11.693 11.777 11.872 11.986 11.274 11.724 12.148 11.926 11.717 11.633 11.702 11.62 14.061 11.716 12.147 11.699 11.716 11.556 11.95 12.323 12.639 12.12 11.915 11.93 11.467 11.764 11.993 11.482 12.095 11.868 11.955 11.816 12.049 12.255 11.22 11.613 12.284 11.548 11.342 12.31 11.482 11.788 12.23 11.662 12.003 12.747 11.931 12.588 12.352 11.526 12.258 11.822 11.471 11.664 11.879 11.64 12.112 11.852 11.712 11.376 11.779 12.332 11.956 11.884 11.722 11.919 11.719 11.516 11.694 12.053 11.842 12.514 12.008 11.95 12.074 11.864 12.637 11.957 11.738 11.478 11.173 11.813 12.015 12.374 11.869 14.196 11.277 11.216 11.509 11.813 12.028 11.69 11.557 11.508 12.867 12.25 11.878 11.711 11.54 11.447 11.857 11.73 12.131 11.648 11.383 12.153 11.834 12.17 12.127 12.192 11.949 11.757 11.963 12.174 12.053 12.429 11.704 11.912 11.978 11.302 12.091 12.211 12.197 12.26 11.643 12.125 11.545 11.841 12.241 11.689 12.151 11.659 11.142 11.368 11.425 11.486 12.108 11.332 11.248 11.883 11.691 11.9 11.797 12.274 11.647 11.861 11.413 11.815 12.156 12.444 12.176 11.855 11.479 11.624 11.651 12.057 12.696 12.104 11.424 11.958 11.69 11.974 11.328 11.671 12.256 12.151 11.819 11.705 12.345 11.546 11.57 12.846 11.889 11.986 12.142 11.787 11.596 12.045 11.485 11.726 11.712 12.128 11.705 12.046 12.052 11.38 11.763 12.142 12.186 12.386 11.845 11.589 11.276 11.63 11.606 11.762 11.676 11.852 12.565 11.703 11.707 11.784 12.349 12.104 12.018 12.106 11.074 11.656 11.385 11.308 11.562 11.679 11.631 11.734 11.912 11.442 12.354 11.577 11.843 11.668 11.643 11.492 11.953 12.029 11.9 11.723 11.689 11.552 12.056 11.769 11.816 11.357 11.67 11.389 11.812 12.149 13.562 13.343 12.067 11.903 12.466 12.697 11.83 11.84 12.796 12.353 12.809 12.393 13.325 12.173 11.542 11.467 11.804 12.2 11.47 12.229 11.777 11.53 11.698 11.978 11.665 11.834 11.618 11.512 11.399 11.522 11.708 12.05 11.981 11.776 11.705 11.609 11.892 11.891 11.664 11.68 11.864 12.245 11.95 12.002 11.733 11.283 12.097 581.2400647_MZ Biliverdin Un 1.0 None None None None C33H34N4O6 None None None 11.064 11.405 11.369 11.251 11.529 10.929 11.037 11.062 11.069 11.112 10.899 10.859 10.831 10.843 11.135 10.725 11.017 11.772 11.371 10.98 11.662 11.125 10.909 11.075 10.909 10.942 11.23 11.221 11.514 12.258 11.102 11.225 11.167 11.207 11.347 10.845 10.726 10.968 11.429 10.973 10.87 11.158 11.113 10.995 11.381 10.869 11.832 11.215 11.132 11.199 11.341 11.42 11.205 11.341 11.524 11.067 11.43 10.826 11.073 10.738 10.965 11.167 10.811 10.829 10.616 10.675 11.05 10.746 11.449 11.044 10.982 11.269 11.117 11.09 11.093 11.601 12.027 10.858 11.437 11.47 10.958 11.123 11.094 11.0 10.937 11.794 11.022 11.504 10.795 11.089 11.104 11.092 11.245 10.929 11.145 11.08 11.261 11.224 11.033 11.152 10.986 11.224 11.793 11.057 10.901 10.881 11.1 10.673 10.766 10.608 11.456 11.028 10.922 11.168 11.045 11.617 11.105 11.282 11.197 10.833 10.834 10.745 11.472 10.74 10.67 11.363 11.235 10.853 11.021 10.922 10.932 11.094 11.104 10.574 10.752 10.777 10.977 11.317 11.196 11.18 10.91 10.802 11.637 10.957 11.119 11.274 11.874 11.383 11.055 11.323 12.049 11.47 11.226 10.753 10.786 10.977 10.725 11.212 10.851 10.966 11.102 10.869 10.963 11.6 11.075 11.049 11.736 11.183 11.33 11.665 11.238 10.972 10.929 10.892 11.093 11.198 11.372 11.495 11.849 11.06 11.161 11.2 11.591 10.967 11.366 10.974 11.179 11.19 11.361 11.288 10.654 11.006 11.833 11.096 11.56 11.547 11.283 11.06 10.788 11.294 11.022 11.178 11.494 11.083 11.608 11.306 11.264 11.635 10.666 11.471 10.888 11.149 11.976 10.856 11.434 10.93 11.16 10.734 11.059 11.002 11.205 11.239 11.158 11.371 11.048 11.278 11.45 11.197 10.982 10.91 11.664 11.056 11.159 11.132 10.947 11.479 11.021 11.171 11.092 10.865 11.209 10.877 11.155 11.469 11.481 11.15 11.316 11.605 11.543 10.332 11.149 10.788 11.16 10.775 10.771 11.4 11.645 11.497 11.878 11.22 11.759 11.385 11.892 10.568 11.191 11.248 11.584 11.032 10.895 11.146 11.514 11.307 11.069 11.063 11.136 11.244 11.04 10.752 10.985 11.274 10.923 11.345 12.338 10.997 11.033 10.892 11.127 11.336 11.432 10.924 11.093 11.191 11.9 11.0 11.061 11.327 10.731 10.986 11.11 10.934 11.055 12.16 12.159 11.438 10.84 11.955 11.733 11.309 11.193 11.026 10.943 11.172 11.453 10.969 11.62 11.498 11.596 11.082 11.047 11.65 10.896 10.802 10.898 10.961 11.098 10.866 10.775 11.105 10.871 12.217 11.015 10.839 10.951 11.134 11.274 11.608 11.058 11.353 11.164 11.123 11.158 10.928 11.164 10.888 10.882 10.818 10.84 11.053 10.933 10.985 10.779 11.25 10.809 10.942 10.817 10.895 10.795 10.804 11.88 11.763 11.194 11.723 11.099 11.177 10.961 11.287 11.097 12.107 11.004 11.056 11.131 11.214 11.321 11.127 11.036 10.94 11.557 11.214 11.265 11.483 11.176 10.646 11.066 11.381 11.987 10.999 10.968 11.898 11.227 11.103 10.988 11.177 10.908 11.823 11.209 10.79 10.938 11.653 11.051 10.792 11.187 11.136 11.329 10.891 10.95 11.819 11.031 11.158 11.243 11.195 11.288 10.992 11.036 11.301 11.183 11.001 10.728 10.925 11.051 10.849 11.234 11.298 10.958 11.583 11.542 11.536 10.781 10.98 10.869 10.998 10.952 10.803 10.816 10.692 10.724 10.622 11.294 12.45 11.104 11.144 11.425 11.547 10.863 10.928 11.196 10.793 10.793 11.421 11.166 10.843 10.762 10.83 10.981 11.048 11.155 10.824 11.111 11.403 11.72 11.161 10.659 10.842 11.053 11.255 11.171 11.355 10.633 10.769 11.159 10.624 11.415 11.402 10.897 10.915 11.033 10.862 11.108 10.73 11.042 10.807 11.173 10.718 11.141 11.172 11.53 11.028 11.016 11.29 11.289 10.82 11.627 11.266 11.246 11.317 11.269 11.828 10.89 10.897 11.11 10.845 11.677 11.561 11.246 11.533 11.689 10.982 11.132 11.643 10.86 11.182 11.093 10.916 11.32 11.243 10.921 10.71 11.25 11.558 11.112 11.133 11.11 10.843 10.976 11.012 10.919 11.065 11.143 10.656 10.937 11.48 10.615 10.993 11.204 10.889 11.031 11.293 10.945 11.175 10.833 11.351 10.815 11.073 11.627 11.005 11.031 11.109 11.134 11.148 10.98 11.066 11.085 11.335 11.388 10.979 10.875 10.785 10.933 11.775 10.966 11.032 11.105 11.16 11.048 11.146 11.076 10.965 11.176 11.116 12.126 10.951 11.138 11.185 11.293 10.925 10.911 11.354 10.961 10.754 11.652 11.491 10.717 11.161 11.075 10.948 11.403 10.757 10.651 11.671 11.457 11.233 11.835 10.938 10.843 10.919 11.046 11.122 11.545 11.578 11.142 11.133 10.892 11.093 10.972 10.822 10.991 11.469 11.168 10.634 583.2572000_MZ Bilirubin Un 1.0 None None None None C33H36N4O6 None None None 11.406 11.752 11.727 11.409 12.117 11.73 11.562 11.289 11.14 11.277 11.111 11.264 10.993 10.996 11.348 11.162 11.158 12.091 11.62 11.159 11.754 11.282 11.723 11.169 11.254 11.253 11.557 11.911 11.605 12.317 11.227 11.302 11.438 11.363 11.459 11.401 11.034 11.469 12.515 11.233 11.119 11.856 11.278 11.133 11.535 11.068 12.217 11.331 11.41 11.417 11.495 11.427 11.68 11.256 12.459 11.536 11.222 11.397 11.621 11.143 11.202 11.55 11.141 11.202 11.102 11.001 11.219 11.469 11.348 11.465 11.334 11.476 11.071 11.351 11.285 12.047 12.134 11.271 12.019 11.763 11.366 11.246 11.284 11.139 11.319 11.808 11.284 11.634 11.358 11.237 11.219 11.257 11.437 11.226 11.378 11.349 11.357 11.386 11.156 11.632 11.334 11.36 12.351 11.403 11.168 11.311 11.068 11.305 11.177 11.176 11.534 10.924 11.221 11.508 11.351 11.786 11.318 11.815 12.063 11.168 11.196 11.094 11.579 11.027 11.117 11.434 11.463 11.174 11.237 11.231 11.299 11.447 11.403 10.956 11.021 11.245 11.516 11.44 11.426 11.48 11.357 11.386 11.826 11.272 11.473 11.29 12.184 11.688 11.318 11.461 12.507 12.201 11.862 11.372 11.312 11.461 11.082 11.398 11.044 11.053 11.361 11.207 11.261 11.586 11.441 11.298 11.913 11.578 11.661 11.69 11.407 11.291 11.122 11.345 11.216 11.462 11.475 11.564 12.675 11.714 11.318 11.758 11.769 11.145 11.693 11.184 11.311 11.367 11.629 11.471 10.847 11.467 11.984 11.395 11.858 11.697 11.575 11.2 11.342 11.637 11.276 11.444 11.803 11.306 11.972 11.709 11.09 11.83 11.174 11.444 11.095 11.131 12.483 11.092 11.829 11.198 11.411 10.998 11.154 11.186 11.45 11.325 11.339 11.605 11.32 11.19 11.592 11.603 11.409 11.267 12.392 11.338 11.357 11.451 11.254 11.647 11.34 11.322 11.393 11.345 11.421 11.101 11.336 11.747 11.71 11.423 12.27 12.299 12.446 11.189 11.474 11.121 11.204 11.184 10.998 11.575 12.028 11.84 12.245 11.515 11.892 11.783 11.893 11.201 11.754 11.374 11.45 11.334 11.477 11.409 11.708 11.358 11.371 11.432 11.228 11.637 11.723 10.959 11.025 11.532 11.276 11.809 12.417 11.194 11.416 11.337 11.494 11.396 11.709 11.201 11.233 11.508 12.125 11.133 11.203 11.319 11.013 11.146 11.389 10.997 11.438 12.359 12.531 11.68 10.999 12.117 11.752 11.423 11.469 11.103 11.108 11.294 11.761 11.773 12.42 11.885 11.849 11.41 11.465 12.105 11.479 11.127 11.437 11.29 11.425 11.118 11.076 11.465 11.519 12.78 11.264 11.191 11.279 11.311 11.701 11.902 11.599 11.443 11.314 11.212 11.465 11.469 11.353 11.104 11.139 11.191 11.31 11.375 11.321 11.524 11.053 11.604 11.386 11.646 11.229 11.147 11.261 11.257 12.141 12.505 11.373 11.969 11.1 11.437 11.168 11.423 11.294 12.342 11.54 11.442 11.36 11.792 11.672 11.251 11.338 11.202 11.882 11.345 11.421 11.56 11.496 10.999 11.708 11.731 12.238 11.403 11.181 12.316 11.596 11.526 11.404 11.821 11.142 12.163 11.661 11.325 11.091 12.181 11.159 11.25 11.517 11.273 11.594 11.354 11.432 11.909 11.278 11.503 12.143 11.172 11.484 11.119 11.525 11.376 11.26 11.331 11.354 11.588 11.844 11.311 11.653 11.532 11.243 12.308 11.61 12.072 11.092 11.308 11.213 11.34 11.244 11.475 11.463 11.239 11.254 11.34 11.845 13.214 11.268 11.358 11.482 11.861 11.136 11.121 11.545 11.175 11.051 11.522 11.396 11.203 11.083 11.419 11.296 11.306 11.412 11.418 11.383 11.599 12.032 12.17 11.234 11.182 11.49 11.527 11.269 11.311 11.002 10.766 11.324 10.919 11.799 11.867 11.354 11.576 11.587 11.067 11.412 11.13 11.311 11.237 11.33 11.337 11.337 11.566 11.272 11.241 11.297 12.151 11.572 11.217 12.215 11.617 11.408 11.429 11.808 12.692 11.225 11.226 11.601 11.241 12.153 12.172 11.311 11.959 11.431 11.276 11.298 11.877 11.051 11.144 11.373 11.186 11.594 11.652 11.072 11.114 11.739 11.996 11.338 11.353 11.367 11.063 11.255 11.581 11.156 11.327 11.236 10.947 11.247 12.21 10.981 11.472 11.463 11.059 11.194 11.419 11.284 11.706 11.485 11.918 11.15 11.336 11.98 11.299 11.212 11.372 11.145 11.302 11.235 11.13 11.645 11.667 11.295 11.076 11.038 10.977 11.435 12.431 11.176 11.321 11.319 11.32 11.322 11.237 11.384 11.145 11.539 11.256 12.127 11.228 11.183 11.414 11.354 11.453 11.487 11.81 11.264 11.305 11.376 11.665 10.882 11.285 11.487 11.219 11.577 11.115 11.065 11.779 11.472 11.373 11.881 11.175 11.013 11.135 11.211 11.396 11.569 11.496 11.257 11.14 10.985 11.309 10.911 11.059 11.005 11.56 11.65 11.067 585.2714106_MZ Irinotecan Un 1.0 None None None None C33H38N4O6 None None None 11.224 11.213 11.402 10.881 11.407 11.348 10.958 11.26 10.826 11.119 10.783 10.923 10.739 10.664 10.944 10.932 10.906 11.786 11.191 10.944 11.081 10.901 10.98 10.918 10.866 10.895 11.504 11.037 11.382 11.972 10.985 11.057 10.981 11.122 11.149 11.111 10.808 10.774 11.109 10.889 10.779 11.434 10.891 10.672 11.393 10.828 12.065 10.922 11.073 11.094 11.148 11.036 11.227 11.084 11.128 11.611 10.924 10.827 11.03 10.801 10.882 11.153 10.95 10.99 10.617 10.649 11.032 10.759 11.084 11.017 10.882 11.179 10.875 11.101 11.148 11.475 11.969 10.987 11.085 11.356 11.189 10.851 11.001 10.789 11.097 11.18 10.934 11.291 11.157 11.068 11.015 10.95 11.116 10.779 11.204 11.189 11.084 11.145 10.904 10.994 10.848 10.91 11.28 11.053 10.737 10.796 10.715 10.971 10.711 10.63 11.166 10.771 10.82 11.238 11.014 11.626 11.133 11.081 11.157 10.887 10.92 10.831 11.228 10.742 10.718 11.125 11.318 10.833 10.957 10.982 10.855 11.077 11.113 10.776 10.773 10.915 10.623 11.298 11.218 11.1 10.949 10.746 11.447 10.815 11.061 10.955 11.706 11.422 10.922 11.147 11.819 11.633 11.031 10.533 10.957 10.821 10.789 10.946 10.861 11.038 10.792 10.718 10.785 11.097 11.082 10.939 11.804 11.113 11.297 11.144 10.915 10.532 10.711 11.006 10.799 10.947 11.205 11.166 11.496 10.994 11.134 11.273 11.224 11.073 11.255 10.964 11.002 10.672 11.156 10.973 10.569 10.717 11.422 10.902 11.523 11.26 11.175 10.817 10.886 11.256 10.845 11.139 11.326 10.947 11.007 10.997 10.925 11.513 10.909 11.26 10.728 10.658 11.442 10.842 11.304 10.73 11.113 10.818 10.959 10.818 11.239 11.172 11.141 11.181 11.295 11.063 11.342 11.329 11.041 10.881 11.912 10.993 11.009 11.187 10.775 11.212 11.19 10.959 11.264 10.902 11.145 10.969 11.005 11.338 11.335 10.953 11.111 11.187 11.314 10.671 10.802 10.795 10.723 10.542 10.809 11.347 11.705 11.502 11.83 11.264 11.336 11.285 10.811 10.725 10.982 10.907 10.947 11.104 10.899 11.084 11.494 11.168 11.06 11.09 11.219 11.368 11.111 10.595 10.611 10.872 10.774 11.12 12.003 11.078 10.922 10.71 10.714 11.03 11.398 10.896 10.967 10.978 11.64 10.879 10.909 11.099 10.693 10.578 11.121 10.619 11.273 11.923 11.936 11.184 10.548 11.828 11.237 11.155 11.199 10.835 10.625 11.012 11.413 10.74 10.954 10.971 10.917 10.779 10.914 11.15 10.836 10.83 11.048 10.868 10.966 10.823 10.729 10.834 10.911 12.656 10.852 10.625 11.142 11.048 11.181 11.967 11.199 11.019 11.221 10.868 11.157 11.001 10.944 10.89 10.864 10.825 10.785 11.07 10.963 11.03 10.75 11.156 11.002 11.18 11.001 10.996 11.091 10.91 11.58 11.558 11.164 11.318 11.024 11.204 10.572 11.004 10.913 11.298 10.907 10.78 10.989 10.897 11.015 10.916 11.13 10.942 11.55 11.131 10.996 11.226 11.113 10.78 10.885 11.329 11.567 11.252 10.711 11.741 11.05 11.193 11.144 11.477 10.767 11.476 11.022 10.941 10.685 11.374 10.754 10.771 11.046 10.971 11.089 11.045 11.041 11.718 11.104 11.024 11.026 10.927 11.26 11.083 10.994 11.218 11.063 10.922 10.768 11.004 11.108 10.762 10.933 11.245 10.808 11.594 11.271 11.472 10.915 10.94 10.762 11.182 10.943 11.035 10.834 10.768 10.803 10.67 11.406 12.376 10.775 10.944 11.001 11.482 11.012 10.811 11.348 10.954 10.626 11.062 11.224 10.953 10.908 10.968 10.838 10.826 11.228 10.951 11.21 11.372 11.544 11.017 10.729 10.943 11.123 11.249 11.122 11.21 10.771 10.7 10.893 10.838 11.327 11.105 11.008 11.034 11.119 10.816 11.142 10.788 11.128 11.099 10.891 10.768 10.866 10.949 10.825 10.73 10.85 11.199 11.133 10.826 11.488 11.314 11.292 11.353 11.427 11.6 10.797 10.852 11.11 10.816 11.542 11.584 11.103 11.516 10.996 10.921 10.723 11.876 10.622 10.915 11.17 10.883 10.869 11.284 10.924 10.857 11.395 11.518 11.187 11.027 11.07 10.977 10.983 10.654 10.836 10.898 10.929 10.696 10.923 10.931 10.762 11.335 11.224 10.774 10.818 11.004 10.928 10.836 10.964 10.966 10.863 10.803 11.077 11.013 11.019 10.926 10.993 11.046 10.871 10.96 11.118 11.303 11.046 10.838 10.693 10.589 10.761 11.57 10.965 10.864 11.061 11.015 11.032 10.761 10.778 10.754 11.632 10.951 11.739 10.778 10.511 11.193 11.101 10.916 10.753 11.325 11.065 10.71 11.093 11.294 10.782 10.934 10.998 10.934 11.333 10.504 10.46 11.558 11.332 11.048 11.517 10.875 10.661 10.88 11.037 10.887 11.006 10.816 10.717 10.782 10.631 10.972 10.877 10.893 10.704 11.536 11.162 10.338 585.3122945_MZ Presqualene diphosphate Un 1.0 None None None None C30H52O7P2 None None None 11.684 11.843 12.016 11.134 11.786 11.376 11.066 10.994 10.999 11.338 10.789 10.94 10.773 10.698 10.949 10.854 11.239 12.721 11.677 11.181 11.076 11.109 11.079 10.982 10.903 10.946 11.464 11.133 11.474 12.842 11.298 11.383 11.372 11.49 10.967 11.33 10.866 10.689 11.079 10.852 11.269 11.117 10.945 10.791 11.623 10.915 12.402 11.286 10.98 11.231 11.584 11.431 11.312 11.102 11.395 11.424 10.838 10.969 11.082 10.796 10.954 10.998 11.497 11.152 10.674 11.329 11.578 10.786 11.307 11.068 10.981 11.632 11.296 11.615 11.342 12.437 12.95 11.631 11.11 12.203 10.832 11.155 11.26 11.346 11.527 11.521 11.049 11.631 11.603 11.184 11.199 11.359 11.634 11.119 11.435 11.625 11.522 11.489 11.226 11.116 10.8 11.009 11.203 11.349 10.941 10.976 10.975 11.182 10.972 10.939 11.397 11.147 11.387 11.677 11.149 12.269 11.752 11.438 11.295 10.839 11.159 10.91 11.263 10.96 10.952 11.388 11.369 11.188 11.266 11.41 11.255 11.293 11.483 10.707 10.851 11.142 10.772 11.477 11.262 11.76 11.103 10.605 12.092 10.844 11.44 11.167 12.081 12.14 11.347 12.086 12.768 11.644 11.133 10.87 11.162 10.962 10.931 11.076 10.938 11.068 10.974 10.849 10.744 11.272 11.059 11.197 12.041 11.71 12.13 11.124 11.077 10.758 10.817 11.032 11.221 11.503 11.779 11.542 11.726 11.278 11.52 11.858 11.951 11.071 11.871 10.923 11.43 10.911 11.373 11.16 10.775 10.974 11.996 11.155 12.224 11.778 11.55 11.13 11.072 11.976 10.842 11.401 11.319 11.102 11.171 11.383 11.073 11.491 11.013 12.227 10.952 10.994 11.828 10.992 11.987 11.366 11.411 11.01 10.885 10.886 11.239 10.998 11.458 11.304 11.214 11.136 11.298 11.144 11.291 11.488 12.006 11.476 11.307 11.418 11.035 11.473 11.486 11.274 11.129 10.932 11.553 10.945 11.471 11.913 11.372 11.161 11.328 11.149 11.393 10.851 10.931 10.823 10.989 10.72 10.813 11.301 12.082 11.957 12.294 11.467 11.79 11.851 10.777 11.111 11.21 11.19 11.049 11.1 10.82 11.177 11.709 11.315 11.133 11.463 11.159 11.961 11.006 10.718 10.957 11.145 10.781 11.192 12.934 11.223 11.2 10.736 11.191 11.151 11.691 11.216 10.999 11.231 12.348 11.345 11.528 11.151 10.969 10.473 11.068 10.643 11.587 12.71 12.599 11.663 10.888 12.385 11.753 11.335 11.341 11.454 10.864 11.362 12.315 10.838 11.204 11.003 10.982 10.904 11.056 11.096 11.191 10.948 11.494 11.24 11.492 11.248 11.223 11.018 10.981 12.869 10.764 10.713 11.519 11.274 11.568 12.339 10.786 10.864 11.251 10.938 11.28 11.209 11.322 10.987 10.815 10.937 10.822 10.976 10.788 11.193 11.205 11.726 11.629 11.168 11.089 10.978 11.084 11.097 12.038 11.917 11.229 11.977 11.05 11.425 10.818 11.061 11.127 10.964 11.181 11.005 11.385 11.203 11.804 10.875 10.902 11.207 11.968 11.243 11.162 11.379 11.66 10.846 10.777 11.705 12.065 11.572 11.172 12.158 11.309 11.637 11.444 11.8 10.762 11.866 11.46 11.215 10.604 11.869 10.794 11.019 11.219 10.838 11.525 11.043 11.506 11.677 11.161 11.166 11.438 11.122 11.761 11.178 11.482 11.58 11.363 11.068 10.919 10.843 11.152 10.924 11.071 11.691 11.051 12.046 12.079 12.252 11.336 11.445 11.392 11.831 10.964 11.12 10.756 10.886 10.949 10.788 12.2 13.631 10.968 11.143 11.151 12.04 11.28 11.272 11.697 11.032 10.902 11.186 11.62 11.241 11.186 11.17 10.928 11.015 11.41 10.979 11.424 11.514 11.981 11.156 10.618 11.202 11.329 11.467 11.196 11.315 10.615 10.692 10.916 10.919 11.156 11.585 11.184 10.909 11.538 10.543 11.295 10.951 11.236 11.395 11.096 11.015 10.931 11.015 10.857 11.037 10.994 11.698 11.412 10.641 12.312 11.697 11.725 11.827 11.966 11.827 11.188 10.967 11.078 10.906 12.238 12.148 11.468 12.143 11.078 11.188 10.94 12.455 10.859 11.042 10.95 10.791 11.079 11.938 11.035 10.913 11.883 12.154 11.254 11.119 11.132 11.134 11.148 10.668 10.8 11.262 11.032 10.843 11.041 11.328 10.608 11.853 11.465 10.905 11.163 11.529 10.969 11.205 11.124 11.286 10.732 10.964 11.295 10.925 11.19 11.238 11.5 11.184 11.238 11.303 11.616 12.113 10.977 10.966 10.965 10.617 10.888 11.793 11.211 11.418 11.36 11.018 11.205 11.069 10.952 10.867 11.783 11.629 13.159 10.877 10.848 11.983 11.64 10.926 11.027 11.839 10.967 11.035 10.877 12.116 11.162 10.904 11.082 11.154 12.077 10.745 10.661 12.422 11.916 11.278 12.39 10.575 10.639 11.274 11.533 11.051 10.92 10.825 10.849 10.739 10.647 11.645 11.242 11.398 11.084 12.343 11.14 10.619 588.0748000_MZ GDP-L-fucose Un 1.0 None None None None GDP-L-fucose is a sugar nucleotide and a readily available source of fucose. Fucose is a deoxyhexose that is found in nearly all plant and animal species. The monosaccharide plays several important metabolic roles in complex carbohydrates and in glycoproteins. Fucosylated oligosaccharides are involved in cell-cell recognition, selectin-mediated leukocyte-endothelial adhesion, and mouse embryogenesis. They form the basis of the Lewis-type blood group antigens, are involved in the formation of atherosclerosis, and mediate host-bacterial interactions. A decrease in the availability of fucose is associated with leukocyte adhesion deficiency type-II disorder, and fucosylated glycoproteins have been implicated in memory processes. Fucose is made available during the synthesis of fucosylated glycolipids, oligosaccharides, and glycoproteins via a sugar nucleotide intermediate, specifically GDP-L-fucose. GTP-L-fucose pyrophosphorylase (GFPP, E. C. 2.7.7.30) catalyzes the reversible condensation of guanosine triphosphate and beta-L-fucose-1-phosphate to form the nucleotide-sugar GDP-L-fucose. The enzyme functions primarily in the mammalian liver and kidney to salvage free L-fucose during the breakdown of glycolipids and glycoproteins. (PMID: 16086588). C16H25N5O15P2 None None None 11.891 11.191 10.903 11.02 10.762 11.825 10.854 11.285 10.962 10.505 11.089 10.894 11.107 11.572 11.273 11.311 11.324 10.533 10.641 11.0 11.202 11.473 11.0 10.958 10.644 10.914 10.816 11.655 11.109 10.438 11.226 10.937 11.164 11.123 10.767 11.582 11.74 11.146 11.274 11.314 11.422 10.949 11.345 11.34 11.061 11.243 11.633 10.912 11.121 10.865 11.095 12.25 10.904 11.069 11.605 10.529 11.157 10.94 10.871 11.12 11.164 10.985 12.086 10.775 11.055 11.484 11.015 11.325 11.413 10.994 12.296 12.023 11.577 11.572 11.869 11.406 10.686 10.805 10.873 10.725 11.274 12.092 11.335 11.693 11.434 10.555 12.075 11.005 11.567 11.189 11.024 11.598 11.307 11.632 11.366 11.106 11.797 11.99 10.996 11.095 11.048 11.941 10.583 11.518 11.741 12.374 12.356 11.647 11.292 11.031 11.199 11.337 11.079 11.091 11.329 10.845 11.597 11.68 11.873 11.089 11.338 11.754 11.048 10.97 11.826 11.64 11.438 11.263 11.084 11.096 11.577 11.247 11.069 11.432 11.241 12.007 11.72 11.732 12.037 11.12 10.564 11.268 11.749 11.063 11.828 12.08 11.16 11.579 10.692 11.218 11.021 10.787 10.78 11.159 11.424 11.095 11.694 11.395 11.602 11.326 10.966 10.914 11.597 11.431 11.62 11.263 10.923 11.287 11.104 10.645 10.966 11.016 10.855 11.021 11.544 11.363 11.049 11.253 11.096 11.488 11.184 11.313 11.146 11.481 11.303 10.714 11.527 11.805 11.634 11.958 12.052 11.834 11.21 11.385 11.121 11.641 11.872 11.442 10.495 10.153 11.825 11.671 10.767 10.903 10.963 11.466 11.61 11.224 11.405 11.567 11.625 11.202 10.381 10.907 11.052 10.898 11.241 11.479 11.45 11.153 11.495 11.319 11.173 10.915 10.716 11.191 11.639 11.537 11.963 11.587 11.355 11.982 11.053 10.982 11.526 11.589 11.569 12.038 10.685 12.011 11.445 11.217 10.817 11.062 10.797 11.343 11.274 11.24 11.192 11.338 11.253 11.79 12.079 11.557 11.277 11.204 11.006 11.221 10.478 11.088 10.559 11.086 11.348 11.446 11.589 11.171 11.529 10.714 11.424 11.111 10.294 11.274 11.36 10.875 11.523 10.924 11.291 11.751 11.302 11.413 11.795 10.931 10.659 10.651 10.692 10.898 11.231 10.839 10.666 10.894 11.207 11.209 10.77 11.79 11.635 11.565 11.19 11.689 11.23 11.848 10.443 11.249 10.705 11.404 11.52 10.671 10.869 11.21 10.938 10.828 11.459 11.211 11.401 11.321 11.353 11.157 11.09 10.937 11.409 10.834 11.307 11.501 11.995 11.937 11.926 11.61 11.781 11.315 10.978 11.361 10.883 11.85 11.734 11.397 11.066 11.19 11.44 12.127 11.369 11.74 11.482 11.517 11.223 11.087 11.162 11.983 11.811 10.826 11.207 11.11 12.103 12.076 11.758 11.93 11.911 11.996 11.04 10.719 11.964 11.047 10.912 10.909 10.927 11.237 11.438 10.932 10.866 11.324 11.243 11.312 11.625 11.056 11.662 11.897 11.419 11.465 11.552 10.877 11.109 10.938 11.48 11.659 11.304 10.686 10.581 11.56 11.051 10.811 11.933 11.359 11.358 11.784 11.008 10.977 10.901 10.995 11.942 11.919 11.019 11.228 10.73 11.623 10.82 11.46 11.396 10.671 11.355 11.083 11.151 11.116 12.119 10.742 10.794 11.74 12.166 11.971 10.828 11.289 11.017 11.287 11.849 12.067 11.898 11.522 10.822 11.796 11.488 11.271 11.099 10.693 12.105 11.647 12.097 11.809 11.845 11.982 11.63 11.47 11.91 11.919 12.511 11.441 11.629 11.854 10.521 12.1 11.987 12.293 11.21 10.595 11.166 10.97 11.517 12.028 11.681 11.391 11.491 10.754 10.919 11.21 11.242 11.12 10.879 10.305 11.813 11.527 10.973 11.468 11.46 11.291 11.489 11.143 10.843 11.166 11.708 11.915 11.263 11.099 11.107 11.519 11.305 12.456 10.839 11.137 10.797 10.686 11.889 10.749 11.152 11.039 10.937 11.323 11.113 10.812 11.748 11.395 11.561 10.614 10.478 10.853 10.828 11.148 10.903 10.568 10.966 11.171 11.171 11.375 11.415 11.583 11.074 11.279 12.197 11.596 12.412 11.853 10.739 10.786 10.897 11.002 11.057 11.024 10.623 12.11 11.214 11.312 11.224 11.893 11.042 10.844 11.28 11.324 11.547 11.068 11.157 10.876 11.347 11.516 11.831 11.468 11.537 11.768 11.017 11.056 10.925 10.926 10.634 10.771 12.053 11.207 11.669 11.48 11.19 11.276 11.12 11.056 10.978 11.393 10.631 12.094 10.76 11.581 11.314 11.31 11.459 11.949 11.859 10.861 11.375 11.003 12.42 11.631 11.643 11.951 11.701 10.538 11.321 11.095 11.37 10.917 11.036 11.392 11.402 11.082 10.972 11.617 11.754 11.277 10.87 10.381 10.853 10.679 11.066 11.177 10.986 11.61 11.174 10.897 11.135 11.294 11.006 11.326 11.53 11.487 11.573 11.154 11.081 11.284 589.3023241_MZ D-Urobilinogen Un 1.0 None None None None C33H42N4O6 None None None 11.463 11.476 11.489 11.464 12.146 14.52 11.449 10.886 11.842 11.247 11.023 11.152 11.319 10.873 10.951 10.638 11.019 11.79 11.634 11.106 12.082 12.562 12.606 11.97 11.133 11.138 11.585 11.497 11.278 12.453 11.093 11.243 11.469 11.312 11.619 11.098 10.74 10.95 12.413 10.845 11.377 12.138 11.22 10.85 11.622 11.282 12.074 11.424 11.344 11.748 11.276 11.109 11.255 11.355 11.634 11.445 11.77 11.138 11.081 10.766 11.335 11.312 10.873 10.96 10.836 10.969 11.059 10.91 11.462 11.291 11.02 11.216 11.198 11.799 11.222 11.53 12.59 11.254 12.492 11.55 10.812 10.911 11.377 11.274 11.132 11.781 11.181 11.518 11.3 11.112 11.432 11.295 11.47 10.92 11.509 11.521 11.162 12.067 11.075 11.587 11.001 11.512 12.502 11.65 11.236 10.845 10.943 11.187 10.963 11.391 11.341 11.278 11.266 11.344 11.0 11.89 11.698 11.591 11.672 10.798 11.249 11.253 11.652 11.369 11.293 11.221 11.3 11.072 11.172 11.448 11.152 11.308 11.509 10.772 11.242 11.128 10.645 11.383 11.161 11.275 10.921 10.767 11.99 10.978 11.296 11.297 12.309 11.699 11.048 11.648 12.168 11.617 11.422 11.3 11.942 11.928 11.121 11.618 10.659 10.755 11.226 10.966 10.829 11.536 11.133 11.607 12.089 11.454 11.43 11.825 12.204 11.158 11.045 11.173 10.827 11.061 11.508 11.345 12.184 11.283 11.298 11.714 11.317 10.947 12.023 11.161 11.379 10.817 11.547 11.483 10.913 11.293 11.618 10.965 12.025 11.272 11.333 10.979 11.265 11.424 11.301 11.571 11.492 11.295 12.231 11.561 11.398 11.688 11.521 12.103 11.167 11.123 12.465 11.545 11.411 11.21 11.619 10.909 11.062 10.959 11.17 11.179 11.263 11.31 11.314 11.121 11.487 11.547 11.22 11.436 11.839 11.134 11.382 11.157 11.059 11.021 11.547 11.322 11.226 12.115 11.247 10.698 11.367 11.498 11.348 11.147 12.995 13.344 12.964 10.676 11.814 10.962 11.312 10.923 11.01 12.4 11.788 11.696 12.252 11.354 11.844 11.549 10.872 12.478 12.741 11.499 11.873 11.12 10.815 11.741 12.412 11.605 11.348 11.387 11.158 11.517 11.223 10.771 11.233 11.461 11.087 11.417 12.428 11.418 11.141 11.04 11.277 11.241 11.911 10.771 10.817 11.224 11.764 11.353 11.371 10.86 10.515 10.785 11.287 10.922 11.413 12.092 12.161 11.084 10.861 11.856 11.427 11.432 11.237 11.223 10.849 10.96 11.614 11.381 11.632 11.837 11.822 11.524 11.628 11.962 11.137 10.948 11.396 11.191 11.433 11.356 11.043 11.105 11.606 12.546 10.756 10.902 11.336 11.065 11.357 12.306 11.844 11.833 11.288 11.128 11.144 11.131 11.209 10.978 11.048 11.331 10.848 11.373 11.343 11.194 10.974 11.327 11.3 12.079 11.82 11.143 12.153 11.635 11.871 11.927 11.741 12.159 11.465 11.279 11.201 10.993 11.333 12.139 11.566 11.666 11.767 11.334 11.828 12.436 11.169 11.094 11.634 11.284 11.357 11.259 11.209 10.86 11.35 11.791 11.908 11.232 11.245 12.019 11.697 11.641 11.215 11.861 11.713 12.599 11.653 11.445 11.415 12.173 11.421 11.122 11.566 11.67 11.606 11.277 11.631 12.244 11.54 11.312 11.839 11.197 11.665 10.987 11.132 12.155 11.45 11.34 11.051 11.91 11.602 11.97 11.1 11.537 11.087 11.981 11.616 11.938 11.168 11.334 11.12 11.563 11.021 11.556 11.033 11.153 11.355 10.698 11.983 13.214 11.655 11.287 11.286 12.236 11.13 10.835 11.46 11.322 10.999 11.198 11.675 10.923 11.068 11.104 11.211 11.059 11.212 11.114 11.236 11.716 11.882 11.594 10.812 11.344 11.459 12.236 11.205 11.553 10.696 11.479 11.148 10.863 11.682 11.64 11.731 11.247 12.051 11.503 11.36 10.933 11.609 11.507 11.312 11.047 11.321 11.432 11.619 11.71 11.192 11.446 11.419 10.818 11.917 11.41 11.195 11.34 11.692 12.353 11.517 10.909 11.467 11.416 12.023 12.164 11.215 12.271 11.548 11.398 11.282 12.216 11.028 12.282 11.048 10.751 11.316 11.479 11.067 10.973 11.729 11.474 11.165 11.075 11.34 11.062 11.115 11.237 10.998 11.469 11.334 10.946 11.087 11.666 11.017 11.536 11.206 10.904 11.029 11.298 11.088 11.189 11.088 11.204 10.847 10.953 12.395 11.331 11.047 11.089 11.202 11.037 11.125 11.061 11.263 11.754 11.298 11.182 11.187 10.754 10.995 12.73 11.049 11.071 11.568 11.841 11.208 11.617 11.419 11.133 11.871 11.352 12.036 10.984 10.81 11.405 11.286 10.851 10.719 11.479 10.809 10.849 11.367 11.536 11.101 10.939 11.045 11.13 11.661 10.702 10.752 12.505 12.039 11.268 11.708 11.002 10.627 11.75 11.376 10.998 11.452 11.453 10.688 11.133 10.68 11.386 11.232 11.289 11.448 11.474 11.145 11.031 592.5661995_MZ Ceramide (d18:1/20:0) Un 1.0 None None None None Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. C38H75NO3 None None None 10.012 9.644 9.955 9.18 9.094 10.83 10.371 9.553 10.298 10.359 9.589 10.644 9.625 9.37 9.261 9.835 9.367 9.944 9.615 9.455 9.966 9.854 10.278 9.542 9.742 9.368 9.437 9.844 9.802 9.734 9.631 9.613 9.435 9.59 9.791 9.984 9.646 9.864 9.847 9.734 10.126 10.436 9.953 9.533 9.22 9.784 10.034 9.374 9.304 9.775 9.646 9.761 10.481 9.638 9.84 9.995 10.908 10.207 10.026 10.237 9.848 9.783 9.383 9.727 9.45 10.412 9.489 9.519 10.05 10.544 10.299 9.499 10.102 9.912 9.494 9.742 9.766 10.33 10.067 9.714 9.929 9.472 9.661 9.581 9.729 10.125 9.657 9.889 9.633 9.676 9.248 9.636 9.927 9.91 9.604 9.859 9.859 9.993 9.733 10.18 9.483 9.77 9.875 10.203 9.68 10.149 9.63 9.893 9.834 10.151 9.856 9.066 10.086 9.504 9.525 9.774 11.156 10.499 10.456 9.587 11.238 10.171 10.263 9.835 9.566 9.001 9.578 11.961 9.9 10.055 9.865 9.509 10.658 10.247 9.607 9.982 9.892 9.866 9.817 9.842 10.0 9.82 10.083 9.399 9.759 9.955 9.914 9.098 10.004 9.953 9.755 10.032 9.83 9.754 10.801 10.457 9.767 9.671 9.782 9.666 10.222 9.36 9.557 9.589 10.152 9.992 9.423 10.288 10.437 9.855 9.94 9.832 9.964 10.087 8.991 9.484 9.429 9.534 9.723 9.666 9.713 10.333 9.845 10.711 9.75 9.646 9.494 9.667 10.059 9.746 10.468 9.781 9.166 9.661 9.79 9.884 9.834 9.772 9.889 10.045 9.339 9.869 10.135 9.795 10.032 9.783 9.245 10.045 9.914 9.788 9.849 9.67 9.942 9.54 9.704 9.541 9.755 9.775 10.007 9.993 9.496 9.348 9.457 9.755 9.749 9.903 9.854 9.751 9.547 10.617 9.553 10.029 9.335 10.63 10.315 9.822 10.167 9.82 9.851 10.066 9.824 9.754 9.986 9.685 9.846 9.71 10.054 9.897 10.165 10.437 10.812 9.712 9.944 9.627 9.773 9.572 9.553 10.334 9.75 9.955 9.536 10.144 9.941 11.095 9.973 10.031 10.411 9.579 9.578 9.543 9.918 9.699 9.857 9.716 10.013 10.13 10.019 9.82 10.135 10.061 10.056 10.103 9.407 10.085 9.48 9.844 10.235 9.748 9.778 10.159 9.675 9.742 9.816 10.018 9.729 9.634 10.544 9.664 9.849 9.696 10.088 9.808 9.966 9.348 9.519 9.773 9.257 9.862 9.737 9.763 9.636 9.57 9.951 10.026 9.801 10.117 10.425 10.169 9.948 9.797 10.429 10.318 10.0 10.359 10.561 10.787 10.538 10.028 10.335 9.393 9.719 9.704 9.938 9.813 10.207 9.619 10.047 11.953 9.893 9.59 9.984 9.764 9.942 9.612 9.136 10.491 9.812 9.316 9.685 9.506 9.799 10.028 10.082 9.75 11.315 10.725 9.55 10.173 10.17 9.496 9.486 9.29 10.247 9.777 9.955 9.814 9.583 10.871 9.605 9.618 10.755 10.031 10.012 9.732 9.662 10.418 10.021 9.468 9.353 9.164 9.585 10.532 9.985 9.747 9.903 10.238 9.79 9.518 9.89 10.31 9.882 10.606 9.575 9.869 9.834 10.505 9.546 9.95 9.704 9.405 10.05 9.694 10.322 9.888 10.319 10.06 10.276 10.155 9.853 9.341 11.346 9.184 10.783 9.527 9.384 9.93 10.185 9.8 9.734 10.464 9.86 10.051 10.149 9.898 9.551 9.462 10.305 10.443 10.107 9.809 10.023 10.909 9.516 10.11 9.618 9.752 10.11 9.86 10.011 9.646 9.562 9.959 10.108 10.079 9.84 10.7 10.643 10.022 9.335 9.861 9.936 10.38 10.106 10.031 9.704 11.598 9.7 9.411 9.574 9.69 9.813 10.601 10.873 10.039 9.683 9.22 10.259 9.242 9.757 10.242 9.877 9.757 10.258 10.687 9.876 9.918 9.723 9.86 9.995 9.776 9.761 10.316 9.895 9.804 10.258 9.932 9.83 10.132 9.622 9.906 9.75 9.978 9.773 10.588 10.029 9.682 10.145 9.849 9.818 10.103 9.808 9.86 9.717 10.082 9.549 9.989 9.656 9.468 10.025 10.093 9.489 9.41 9.798 9.683 9.888 9.647 9.771 9.737 9.859 9.691 9.362 10.549 9.503 9.905 9.748 9.673 9.707 9.787 11.312 9.787 9.562 10.744 9.936 9.828 9.33 9.32 9.321 9.981 10.072 9.549 9.737 9.546 9.741 9.362 9.485 9.287 9.214 9.401 9.867 9.399 10.155 9.893 9.458 9.789 9.843 9.246 9.622 9.835 9.753 10.339 9.723 10.246 9.756 9.856 10.017 9.595 12.04 9.545 9.807 10.196 9.825 10.319 9.761 11.007 10.136 9.616 9.614 9.848 10.237 9.808 9.774 9.717 10.703 9.712 9.721 9.305 9.91 9.766 10.022 9.845 9.649 9.709 9.685 9.368 9.481 9.73 10.018 10.027 9.561 9.73 9.94 9.496 9.511 10.494 9.484 10.154 9.825 9.682 604.0656623_MZ GDP-glucose Un 1.0 None None None None GDP-glucose is a substrate for Uridine diphosphate glucose pyrophosphatase. C16H25N5O16P2, Guanosine diphosphate mannose None None None 11.451 11.241 10.98 11.247 10.788 11.458 10.972 11.283 11.198 10.848 11.397 11.337 11.105 11.699 11.466 11.422 11.459 10.871 11.136 11.438 11.251 11.535 11.257 11.155 10.92 11.145 10.99 11.689 10.934 10.621 11.736 11.006 11.717 11.804 10.925 11.202 11.505 11.279 11.716 11.444 11.902 11.171 11.765 11.363 11.476 11.445 10.971 11.06 11.319 11.172 11.173 11.7 10.869 11.066 11.535 10.708 11.326 11.21 11.034 11.417 11.366 11.472 12.008 11.098 11.183 11.784 11.428 11.41 11.844 11.025 11.658 11.521 11.538 11.456 11.628 11.298 10.92 11.214 11.189 10.653 11.333 11.637 11.202 11.602 11.081 10.64 11.535 10.899 11.439 11.107 11.136 11.621 11.34 11.571 11.428 10.992 11.802 11.583 11.009 11.397 11.145 11.735 10.667 11.166 11.601 11.575 11.608 11.5 11.608 11.228 11.796 11.573 11.363 11.381 11.515 11.011 11.866 11.149 11.365 11.119 11.41 11.629 11.161 11.134 11.363 11.395 11.633 11.128 11.085 11.017 11.293 11.143 11.048 11.462 11.445 11.329 11.489 11.414 11.563 11.179 10.725 11.277 11.293 11.234 11.447 11.607 11.197 11.668 10.925 11.07 11.344 10.62 11.077 11.372 11.632 11.109 11.834 11.159 11.747 11.598 11.376 11.118 11.482 11.429 11.516 11.325 10.92 11.262 11.116 10.995 10.941 11.284 10.948 10.971 11.476 11.228 11.177 11.181 11.137 11.734 11.282 11.495 11.315 11.347 11.322 10.85 11.504 11.521 11.5 11.519 11.554 11.586 11.393 11.251 11.25 11.253 11.417 11.124 10.827 10.649 11.838 11.849 11.047 11.095 11.207 11.352 11.747 11.293 11.3 11.245 11.737 11.45 10.844 11.498 11.383 11.122 11.41 11.767 11.694 11.374 11.247 11.304 11.213 11.02 11.035 11.391 11.432 11.32 11.368 11.373 11.018 11.395 11.474 11.106 11.279 11.082 11.409 11.31 11.184 11.439 11.778 11.411 11.253 11.352 11.082 11.549 11.15 11.28 11.57 11.336 11.303 11.408 11.894 11.495 11.439 11.351 11.083 11.406 10.795 11.033 10.896 11.324 11.193 10.993 11.16 11.378 11.8 10.909 11.611 11.546 10.707 11.604 11.395 11.244 11.157 11.1 11.2 12.028 11.574 11.491 11.634 11.339 11.157 10.966 10.972 11.107 11.479 11.297 11.219 11.114 11.337 11.54 11.22 12.062 11.735 11.785 11.327 11.803 11.734 11.65 10.846 11.248 10.889 11.628 11.736 10.689 11.257 11.258 11.292 11.166 11.655 11.29 11.603 11.448 11.674 11.433 11.407 11.13 11.739 10.937 11.169 11.565 11.932 11.463 11.225 11.146 11.224 11.677 11.298 11.154 10.972 11.832 11.947 11.5 11.069 11.17 11.092 11.626 11.372 11.61 11.226 11.287 11.143 11.559 11.441 12.078 11.767 11.183 11.672 11.401 11.505 11.423 11.248 11.69 11.287 11.444 11.562 11.135 11.522 10.98 11.017 10.931 11.151 11.112 11.464 11.115 11.136 11.272 11.461 11.537 11.465 11.058 11.399 11.69 11.544 11.536 11.977 10.838 11.202 11.039 11.275 11.893 11.408 11.123 10.816 11.953 11.335 11.102 11.672 11.15 11.226 11.229 11.344 11.003 11.159 11.23 11.874 12.038 11.212 11.525 10.983 12.153 11.062 11.345 11.288 10.908 11.461 11.247 11.085 11.341 12.178 10.879 11.022 11.669 11.688 11.951 11.207 11.3 11.186 11.354 11.787 11.717 11.403 11.531 11.036 11.853 11.181 11.185 11.389 10.962 11.847 11.218 12.22 11.794 11.583 11.911 11.376 11.373 11.805 11.526 11.823 11.179 11.438 11.282 10.702 11.663 11.535 11.825 11.206 10.695 11.442 11.213 11.093 11.699 11.356 11.227 11.494 10.974 11.191 11.488 11.077 11.358 11.034 10.572 11.618 11.352 11.118 11.511 11.469 11.348 11.352 11.289 11.047 11.268 11.662 11.628 11.41 11.081 11.159 11.661 11.376 11.985 11.209 11.321 11.001 11.518 11.63 10.906 11.39 11.372 11.211 11.603 11.183 10.974 11.042 11.002 11.792 10.66 10.768 11.347 11.226 11.478 11.165 10.665 11.23 11.501 11.443 11.201 11.555 11.782 11.181 11.34 11.839 11.584 12.182 11.929 11.055 10.86 11.125 11.185 11.366 11.144 10.951 11.952 11.486 11.555 11.396 12.264 11.388 11.034 11.509 11.411 11.46 11.493 11.216 10.895 11.332 11.591 11.747 11.43 11.063 11.954 10.999 11.631 11.13 11.469 11.009 10.933 11.511 11.388 11.692 11.279 11.579 11.417 11.528 11.112 11.031 11.564 10.997 11.411 10.919 11.722 11.48 11.364 11.542 11.681 12.038 11.37 11.321 11.128 11.653 11.484 11.696 11.656 11.465 10.916 11.201 11.204 11.301 10.864 11.204 11.743 11.396 11.2 11.189 11.825 12.109 11.165 10.832 10.737 10.772 10.956 11.103 11.442 11.023 11.357 11.333 11.044 11.197 11.613 11.361 11.426 11.512 11.864 11.456 10.923 11.268 11.766 606.0757000_MZ Uridine diphosphate-N-acetylglucosamine Un 1.0 None None None None Uridine diphosphate-N-acetylglucosamine (uridine 5'-diphosphate-GlcNAc, or UDP-Glc-NAc) is an acetylated aminosugar nucleotide. UDP-GlcNAc is the donor substrate for modification of nucleocytoplasmic proteins at serine and threonine residues with N-acetylglucosamine (O-GlcNAc). Nutrient sensing in mammals is done through the hexosamine biosynthetic pathway (HSP), which produces uridine 5'-diphospho-N-acetylglucosamine (UDP-Glc-NAc) as its end product. Mammals respond to nutrient excess by activating O-GlcNAcylation (addition of O-linked N-acetylglucosamine). O-GlcNAc addition (and removal) is key to histone remodeling, transcription, proliferation, apoptosis, and proteasomal degradation. This nutrient-responsive signaling pathway also modulates important cellular pathways, including the insulin signaling cascade in. Alterations in O-GlcNAc metabolism are associated with various human diseases including diabetes mellitus and neurodegeneration. (PMID: 16317114) Due to the chemical makeup of UDP-GlcNAc, it is well positioned to serve as a glucose sensor in that it is a high-energy compound that requires and/or responds to glucose, amino acid, fatty acid and nucleotide metabolism for synthesis. Elevated levels of O-GlcNAc have an effect on insulin-stimulated glucose uptake. (PMID: 12678487). C17H27N3O17P2 None None None 14.483 15.337 14.952 15.177 14.161 14.41 15.046 15.015 15.232 15.196 14.707 15.04 14.551 15.696 15.65 15.526 15.946 14.963 15.038 15.306 15.16 16.002 16.044 15.727 14.649 15.198 15.347 16.145 14.975 15.44 15.862 15.347 15.992 16.113 15.258 15.133 15.293 15.463 16.103 15.462 16.052 15.523 16.228 15.594 15.914 15.739 14.198 15.773 15.528 15.47 15.44 14.34 14.604 15.498 15.6 13.692 15.511 15.371 15.245 15.783 15.176 15.757 15.687 15.323 15.345 15.708 15.643 15.609 16.203 15.168 14.865 15.27 16.266 15.595 15.711 15.715 15.567 15.99 15.489 15.046 15.38 15.176 15.651 16.449 15.65 15.643 14.956 14.968 15.749 15.667 15.962 16.312 15.411 15.85 15.946 15.651 15.42 15.991 15.726 15.749 15.419 16.194 15.228 14.817 15.593 15.127 15.909 15.537 15.718 15.423 16.183 15.933 15.565 15.806 15.639 15.246 15.515 14.772 15.149 15.51 15.45 15.723 15.494 15.148 15.204 12.86 13.303 14.075 14.536 15.662 15.148 15.383 14.68 15.503 15.506 14.875 15.801 12.279 12.418 15.309 15.134 14.991 14.935 15.633 15.163 15.415 15.549 16.082 15.636 15.486 15.666 14.824 15.838 15.83 15.859 15.483 15.989 15.347 15.752 15.512 15.191 15.067 15.639 15.705 14.96 15.284 15.365 15.369 15.319 15.521 15.109 15.169 14.915 14.949 15.59 15.25 15.319 15.317 15.238 15.843 15.081 15.18 15.577 15.276 15.496 14.58 15.399 15.475 15.63 15.509 15.367 15.489 15.715 15.164 15.193 15.348 15.317 15.743 14.059 14.112 15.889 15.803 15.314 15.31 15.3 15.672 16.007 15.619 15.232 15.162 15.787 15.335 15.255 15.932 15.2 15.685 15.937 15.424 16.227 15.689 11.859 12.818 15.665 14.312 15.205 15.269 12.449 12.197 14.764 15.612 14.699 15.174 15.254 15.064 15.471 14.958 15.206 15.528 15.182 14.88 15.919 15.731 15.548 15.413 15.381 15.879 15.279 15.405 15.667 15.713 15.406 15.205 15.044 15.467 15.704 15.657 15.395 15.073 14.974 15.147 15.183 15.495 15.1 14.998 15.164 15.788 16.169 14.575 15.648 15.899 14.612 15.863 15.125 15.687 15.227 15.044 15.415 15.854 15.71 15.308 15.199 15.746 14.82 14.902 14.857 15.096 15.455 15.129 15.327 15.227 15.576 15.987 15.611 15.878 15.889 15.799 15.442 15.952 15.838 15.579 15.164 15.556 15.489 15.768 15.834 15.352 15.494 15.677 16.167 15.802 15.564 14.941 15.284 15.49 15.707 15.48 15.52 15.815 16.133 15.214 15.744 15.86 15.84 15.474 15.289 14.774 14.798 15.667 15.65 14.034 14.898 15.563 15.657 15.662 14.831 15.102 14.966 15.022 15.485 15.279 14.715 14.918 14.998 15.472 15.28 15.944 15.629 14.964 15.368 15.446 15.147 15.313 14.847 15.451 14.907 15.414 15.249 15.224 14.945 15.505 15.022 15.435 14.866 15.347 16.252 14.874 15.101 15.442 15.776 15.742 15.993 15.375 15.566 15.835 15.613 15.523 15.838 15.844 15.803 15.292 15.186 15.752 15.686 14.796 14.815 15.905 15.318 15.331 15.56 15.365 15.602 14.992 15.236 15.277 15.139 15.375 16.268 15.935 14.949 15.323 14.726 16.272 15.315 15.135 15.146 14.923 15.221 15.342 15.918 15.895 14.834 14.827 15.148 15.972 15.86 16.046 15.342 15.4 15.35 15.605 16.07 15.633 15.567 15.597 15.053 16.031 15.375 15.495 15.77 14.955 15.827 15.15 16.322 15.749 15.795 16.237 15.483 15.696 15.926 15.383 15.244 15.466 15.436 15.47 14.974 15.542 15.296 14.858 15.856 15.061 16.094 15.504 14.978 15.219 15.121 15.252 15.488 15.077 15.255 15.437 14.912 15.966 14.257 14.5 15.548 15.457 15.662 15.681 15.821 15.703 15.526 15.955 15.0 15.254 15.788 15.588 15.126 15.643 15.673 16.297 16.255 15.972 15.838 15.621 15.22 15.535 15.216 13.376 15.566 15.452 15.236 15.504 15.101 15.353 13.832 15.219 16.136 14.757 14.979 15.392 15.683 15.896 15.69 14.637 15.466 15.701 15.843 15.6 15.923 15.945 15.442 15.765 16.163 15.875 16.297 16.043 15.43 14.823 15.382 14.977 15.385 15.088 14.654 16.518 15.754 15.668 15.185 16.326 15.538 14.938 15.333 13.6 15.404 15.732 15.584 15.132 15.653 15.403 15.644 15.625 15.201 15.983 15.579 15.682 15.216 15.463 14.967 14.77 15.249 14.913 15.563 15.174 15.822 15.809 16.484 15.324 15.327 15.573 15.197 14.601 15.553 16.461 15.893 15.784 16.212 16.053 15.556 15.99 16.086 15.736 15.521 15.702 16.087 15.116 15.87 14.852 14.764 15.387 15.838 15.58 15.267 15.52 15.149 15.32 15.993 16.172 16.09 15.401 14.655 14.967 15.169 15.073 15.432 15.804 15.692 15.649 15.312 15.452 15.902 15.87 15.479 15.74 15.663 16.288 15.764 15.198 15.852 15.757 611.1442406_MZ Oxidized glutathione Un 1.0 None None None None Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. C20H32N6O12S2 None None None 16.825 17.565 17.905 17.442 17.466 16.979 17.725 16.902 16.834 17.359 17.537 17.657 17.514 17.867 17.267 17.686 18.048 17.559 17.725 18.099 16.721 17.277 17.264 17.152 17.928 18.031 17.654 16.827 17.642 17.596 18.142 17.715 18.059 18.024 17.678 17.015 17.568 17.325 17.893 17.472 17.841 17.379 18.286 17.167 18.436 18.108 16.844 17.963 17.278 17.287 17.829 17.641 17.097 17.701 17.441 16.449 17.22 18.045 17.923 17.891 17.115 17.934 17.36 17.893 17.695 17.337 17.533 17.722 18.343 17.702 17.626 17.509 18.193 17.627 17.331 18.102 17.841 18.103 17.262 17.72 17.038 16.981 17.841 18.111 17.542 17.647 17.293 17.291 17.404 17.367 18.09 18.032 17.293 17.559 17.337 17.597 18.365 17.808 17.744 17.81 17.027 17.942 17.274 16.703 17.661 17.727 17.804 17.182 17.964 17.834 17.907 17.609 17.34 17.519 16.715 16.734 17.535 16.26 17.427 17.529 16.748 16.933 16.978 17.431 17.343 15.278 15.777 17.56 17.708 17.262 17.341 17.55 17.656 17.631 17.372 17.177 18.22 15.377 16.112 17.379 17.782 16.779 17.558 17.678 17.707 17.56 17.464 18.436 18.227 17.189 17.651 17.509 18.248 17.644 17.729 17.574 18.071 17.601 17.585 17.431 17.731 17.389 17.777 17.65 16.571 17.151 17.921 17.326 17.523 17.627 17.552 17.398 17.199 17.1 17.98 17.808 17.845 17.529 17.408 17.967 17.375 17.529 17.97 17.806 17.612 16.944 17.515 17.489 17.227 17.199 17.54 17.735 17.546 17.356 16.89 17.084 17.259 17.46 16.709 17.182 17.857 17.101 17.757 17.761 17.235 17.165 17.459 18.012 17.219 17.429 17.666 17.639 16.975 17.434 17.354 17.848 17.593 17.02 17.825 17.223 14.144 15.009 18.133 17.582 17.315 17.05 16.138 16.046 17.028 17.172 17.261 17.513 17.808 17.368 17.845 16.744 17.208 17.647 17.903 17.149 17.893 17.68 17.252 17.187 17.534 17.223 17.217 17.305 17.353 17.916 17.754 16.937 16.834 17.987 17.532 18.092 17.493 16.823 17.065 17.355 17.361 17.377 16.904 17.107 17.248 16.959 17.656 18.026 16.902 17.978 17.724 17.34 16.906 18.164 17.753 17.147 16.596 17.767 17.538 17.412 17.157 17.804 16.893 17.078 17.09 17.8 18.019 17.856 18.02 17.909 17.951 18.093 17.671 17.543 17.806 17.948 17.737 17.536 17.612 17.272 17.586 17.56 17.48 18.219 18.251 17.669 18.15 17.732 18.431 18.101 17.411 17.71 17.19 17.632 17.684 17.889 17.919 18.229 17.704 17.736 17.417 17.944 17.39 17.553 17.344 17.502 17.263 17.357 17.557 16.858 17.932 17.684 17.964 18.066 17.39 17.754 17.493 17.254 17.787 17.753 17.263 17.087 17.007 17.821 17.947 17.837 17.685 17.358 17.567 17.254 17.258 17.39 17.238 17.416 16.781 17.845 17.584 17.334 16.879 16.882 17.503 17.445 17.706 17.678 18.369 17.41 17.641 17.045 17.351 17.542 17.933 17.212 17.572 17.321 17.083 17.922 17.84 18.395 17.836 17.855 17.243 17.525 17.643 17.138 16.779 17.412 17.824 17.571 17.211 17.208 17.214 16.754 17.413 17.029 16.929 17.561 17.625 16.924 17.601 17.452 17.243 17.843 17.551 16.545 17.018 17.101 17.313 17.444 17.722 18.249 17.842 17.654 17.791 17.436 17.559 17.768 18.046 17.398 17.269 17.717 17.624 17.203 17.585 16.871 17.687 17.361 16.711 17.121 17.939 17.469 17.818 17.571 17.275 17.355 17.577 17.789 17.183 17.267 17.32 17.192 17.038 17.588 17.625 17.897 17.596 18.051 17.813 17.173 18.001 18.189 18.57 17.77 17.266 17.472 17.147 17.2 16.473 17.523 17.182 17.211 16.803 17.558 16.611 17.169 17.377 17.359 18.233 17.018 17.65 17.849 16.622 17.17 17.444 17.814 17.225 17.457 17.352 17.346 17.48 17.641 17.92 16.968 18.005 17.285 17.499 17.601 17.317 17.301 18.002 17.887 17.927 17.339 17.656 18.363 17.225 16.755 17.933 17.172 17.743 17.985 17.672 17.649 18.081 16.757 17.315 17.325 18.12 17.545 18.248 17.826 17.769 17.885 17.386 17.782 18.195 18.024 17.607 17.415 17.965 17.307 17.813 17.528 17.619 18.128 18.004 17.683 17.999 18.401 18.153 17.799 18.296 16.725 17.762 17.9 17.651 17.483 17.438 16.993 17.473 17.455 17.608 17.859 17.762 18.03 17.843 18.093 18.003 17.822 17.767 17.789 17.332 17.569 17.67 18.113 17.974 17.985 17.845 17.884 18.11 17.591 17.601 18.086 18.251 17.613 17.687 17.569 16.604 17.987 17.806 17.801 17.757 17.807 17.84 17.4 18.151 17.302 17.409 17.413 18.047 17.796 17.598 17.387 17.332 17.634 17.872 17.548 17.087 17.71 17.135 17.636 17.784 18.023 17.843 17.975 17.725 17.999 18.106 18.286 18.154 17.854 18.041 17.921 17.913 17.555 17.382 17.011 18.037 17.998 635.1733000_MZ Heme Un 1.0 None None None None None None None 10.659 10.841 11.178 10.416 10.759 10.644 10.832 10.997 10.526 10.138 10.563 10.647 10.522 10.774 10.684 10.845 10.632 11.002 10.802 10.846 10.809 10.653 10.462 10.334 10.581 10.486 10.651 10.551 10.818 10.928 10.898 10.748 10.697 10.776 10.813 10.441 10.733 10.62 10.988 10.705 10.502 10.983 10.861 10.576 10.9 10.824 10.781 10.764 10.581 10.653 10.856 10.9 10.889 11.065 10.889 12.747 10.548 11.115 11.214 10.701 10.844 11.126 10.646 10.748 10.663 10.434 10.693 10.701 10.947 11.234 11.029 10.861 10.934 10.676 10.736 11.065 11.008 10.718 10.898 10.802 10.824 10.657 10.768 10.699 10.684 10.961 10.587 10.774 10.758 10.705 10.726 10.656 10.723 10.935 10.755 10.739 10.8 10.888 10.82 10.741 10.532 10.758 11.092 10.948 10.835 11.113 10.719 10.571 10.787 10.614 10.805 10.588 10.645 10.813 10.724 10.877 10.797 10.469 10.97 10.666 10.673 10.708 10.84 10.265 10.604 11.575 11.508 11.043 10.729 10.353 10.483 10.779 10.916 10.722 10.647 10.649 11.041 11.716 11.78 10.831 10.596 10.394 10.843 10.674 10.628 10.773 10.991 10.893 10.938 10.561 10.901 11.949 10.916 10.722 10.659 10.736 10.958 10.872 10.956 10.786 10.883 10.605 10.741 11.004 10.74 10.653 10.771 10.673 10.827 10.898 10.678 10.686 10.415 10.69 10.772 10.886 10.957 10.878 10.898 10.747 10.702 11.338 11.074 11.299 11.173 10.444 10.732 10.83 10.936 10.788 10.944 10.668 10.948 11.018 10.881 10.832 10.504 10.432 10.535 10.701 10.854 10.803 10.855 10.849 10.824 10.834 10.629 12.484 10.534 10.786 10.877 10.652 11.029 10.574 10.685 10.696 10.506 10.414 10.864 10.628 11.052 10.99 10.838 10.826 10.816 10.827 11.583 11.432 10.645 10.437 12.554 10.769 10.989 10.739 10.717 10.672 10.793 10.888 10.816 10.803 11.208 11.105 10.515 10.66 11.102 10.9 10.623 10.813 10.766 10.767 11.063 10.785 10.618 10.887 10.703 10.736 10.767 11.081 10.797 10.587 10.573 10.899 10.898 10.509 10.898 10.622 10.914 11.709 10.754 10.877 10.751 11.092 10.956 10.694 11.587 10.948 10.695 10.678 10.577 10.897 10.555 11.167 10.878 10.339 10.333 10.497 10.754 10.971 10.682 10.856 11.129 10.881 10.902 10.863 10.975 10.929 10.702 10.744 10.667 10.396 10.608 11.261 11.005 10.994 10.784 10.951 10.944 10.599 10.799 10.889 10.622 10.949 10.534 10.408 10.879 11.159 11.188 10.874 10.666 11.024 10.511 10.813 10.603 10.7 10.703 10.704 10.65 10.935 10.593 11.78 10.648 10.767 11.002 10.928 10.946 10.863 11.105 12.054 10.67 10.712 10.599 10.755 10.639 10.804 10.627 10.788 10.703 10.562 10.673 10.701 10.704 10.84 10.633 10.598 10.566 10.777 10.493 10.303 10.648 10.752 10.51 10.911 10.628 10.57 11.022 10.843 10.54 10.752 10.471 10.755 11.226 10.656 11.142 10.943 10.731 11.244 11.093 10.699 10.73 10.833 10.831 10.864 10.665 10.722 11.113 10.651 10.709 10.933 10.897 10.59 10.642 10.858 10.549 11.019 10.852 10.765 10.839 11.011 10.67 10.72 10.736 10.902 10.662 10.624 10.736 12.144 10.731 10.554 10.938 10.943 12.335 10.73 10.712 10.768 10.724 10.877 11.342 10.851 10.774 11.194 10.986 10.858 10.667 10.811 10.79 10.861 10.477 10.52 10.791 10.622 10.852 10.634 10.706 10.842 10.658 10.811 11.125 11.992 10.892 10.913 10.793 10.71 10.663 10.51 10.692 10.833 10.785 10.904 10.748 10.509 10.732 10.838 10.463 10.513 10.509 10.616 10.672 10.923 10.602 10.9 10.771 10.812 10.604 10.612 10.816 10.807 10.763 10.442 10.996 10.706 10.924 10.955 10.787 11.019 10.734 10.677 10.747 10.726 10.694 10.701 10.63 10.813 10.879 10.749 10.539 10.638 11.022 10.757 10.771 10.656 10.913 10.763 10.777 11.007 10.781 10.868 10.689 10.447 10.653 10.811 11.087 10.937 10.644 10.672 10.545 10.67 11.017 10.671 10.898 10.817 10.772 10.688 10.718 11.006 11.187 10.938 10.807 10.971 10.815 10.813 10.865 11.006 10.672 11.184 10.759 10.891 10.749 11.003 11.042 11.202 10.737 10.43 10.792 10.609 10.728 10.66 10.923 10.856 10.755 10.803 10.967 11.019 10.955 10.822 10.747 10.657 10.759 10.835 10.869 10.846 10.97 10.943 10.743 10.743 10.397 10.795 10.586 11.035 10.912 10.88 10.465 11.036 11.349 10.672 10.669 10.794 11.335 10.644 11.044 11.118 10.794 10.91 10.908 11.116 10.912 10.725 10.669 10.601 11.1 10.796 10.534 10.672 11.288 10.662 10.568 10.613 10.886 11.222 10.971 10.793 10.924 10.759 10.699 10.822 10.613 10.694 10.979 11.202 10.828 10.84 10.801 10.954 11.121 10.755 10.727 10.845 11.277 10.511 620.5973185_MZ Ceramide with formula C40H79NO3 Un 1.0 None None None None Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. C40H79NO3 None None None 10.971 10.235 11.406 10.009 9.501 11.692 11.71 10.052 11.19 10.43 10.037 11.779 9.697 10.208 9.891 10.41 10.634 10.633 10.507 10.12 10.533 10.633 11.27 10.367 10.534 9.864 10.327 10.057 10.786 10.275 10.237 10.495 10.15 10.329 10.623 10.246 10.373 10.445 10.605 10.468 11.211 11.636 10.945 10.408 9.792 10.684 10.58 9.924 10.257 10.346 10.455 10.414 11.004 10.498 10.205 11.077 11.894 11.176 10.602 11.427 10.087 10.579 9.88 11.026 10.23 11.953 10.22 10.142 10.937 11.919 11.233 10.242 11.241 10.951 9.957 10.63 10.459 12.197 10.846 10.557 10.545 9.987 10.659 10.678 10.91 11.21 10.329 10.479 10.742 10.867 10.246 10.314 10.523 10.831 10.289 10.627 10.597 10.802 10.687 10.713 10.164 10.403 10.514 10.88 10.001 11.014 10.549 10.393 10.85 11.015 10.173 9.657 11.655 10.385 9.983 10.031 13.391 12.06 11.568 10.415 12.716 11.241 11.215 11.383 10.158 9.901 10.538 13.914 11.271 11.235 10.787 10.253 12.35 11.239 10.712 10.976 10.911 10.651 10.577 10.667 10.822 10.08 10.482 10.018 10.592 10.952 9.631 10.112 11.155 10.673 10.035 10.925 10.333 10.626 12.239 11.908 10.394 10.061 11.035 10.692 11.467 10.541 10.848 10.111 10.655 10.91 9.882 11.545 11.425 10.193 10.783 10.696 10.707 10.995 10.119 10.467 10.638 10.535 10.121 10.609 10.474 11.99 10.905 12.355 10.853 10.672 10.494 10.544 10.967 10.411 11.799 10.316 9.597 10.264 10.796 10.192 10.501 10.292 10.418 10.787 10.241 10.417 11.065 10.816 10.718 10.72 9.92 11.009 10.462 10.333 10.773 10.739 10.255 10.23 10.051 10.572 10.652 10.736 10.513 11.005 10.265 9.996 10.367 10.52 10.384 10.167 10.26 10.47 10.466 11.704 10.336 11.155 10.35 12.154 11.344 10.783 10.837 10.688 10.801 10.688 11.043 10.54 10.718 10.211 10.772 10.269 10.915 10.059 10.929 11.553 11.733 10.284 10.309 10.224 10.45 10.197 10.151 11.432 10.866 10.476 10.253 11.485 10.739 12.316 10.634 10.534 11.571 10.709 10.177 9.968 10.596 10.261 10.213 10.42 11.414 11.564 10.73 10.153 10.833 10.463 10.596 10.54 10.084 11.42 10.109 10.132 10.958 10.638 10.952 11.185 10.845 10.09 9.929 11.237 10.68 10.078 11.838 9.728 10.614 10.413 11.405 10.889 10.638 9.846 10.015 10.521 10.019 10.349 10.62 11.191 9.968 10.439 10.798 10.739 9.982 11.408 11.519 10.962 10.662 10.495 11.449 11.255 10.38 11.185 11.602 11.411 11.542 10.373 11.368 10.024 10.638 10.272 10.958 10.63 10.419 10.094 10.093 13.258 10.867 10.124 10.932 10.619 10.63 10.544 9.591 11.786 10.441 10.099 10.042 10.362 11.008 11.17 10.939 10.556 12.034 11.636 10.117 11.156 10.335 10.058 10.726 10.038 11.626 10.293 10.853 10.728 10.963 12.591 10.3 10.463 12.449 11.117 10.691 10.276 10.444 11.842 10.803 10.18 10.103 10.099 10.381 11.681 10.552 10.436 10.563 11.279 10.489 10.172 10.391 11.088 10.837 11.236 10.21 10.242 10.418 11.517 10.086 10.457 10.461 10.392 10.986 10.209 11.488 10.45 11.276 11.203 11.515 10.66 10.323 10.172 12.438 10.273 12.402 10.017 10.117 10.305 11.374 10.313 10.256 11.581 10.796 10.686 11.156 10.413 10.196 9.787 11.108 11.333 11.921 11.091 10.792 12.02 10.35 11.525 10.492 10.92 10.693 9.962 10.277 10.43 10.448 10.967 10.68 10.883 11.013 11.6 11.502 10.361 10.27 10.893 11.247 11.746 10.927 10.527 10.59 12.802 10.2 10.571 9.79 10.214 10.624 11.842 12.127 10.778 10.646 10.097 11.103 9.671 10.122 11.598 10.332 10.54 11.477 12.019 10.509 10.24 10.093 10.927 11.018 11.109 10.406 10.954 10.66 10.557 11.269 10.57 10.322 11.319 10.355 10.716 10.62 10.94 10.868 11.963 11.002 10.011 11.235 10.781 10.877 10.995 10.57 10.277 10.774 10.708 10.016 10.774 10.195 9.707 11.008 11.068 10.157 10.234 10.226 10.505 10.344 10.265 10.651 10.509 10.697 10.509 9.885 12.339 10.469 10.709 10.095 10.226 10.443 10.499 13.259 10.322 10.27 12.806 10.616 10.283 9.773 10.053 9.949 10.424 10.164 10.231 10.31 10.238 10.599 9.885 10.208 10.059 10.931 10.278 10.894 10.068 11.164 10.664 10.132 10.642 11.084 10.479 10.292 10.856 10.73 11.234 10.247 11.532 11.462 11.002 11.148 10.178 13.503 10.515 10.428 11.849 10.315 12.087 10.163 12.503 11.029 10.264 10.107 10.705 11.898 10.366 11.087 10.32 11.777 10.29 10.289 10.007 10.415 10.701 10.572 11.195 9.883 10.831 10.363 10.174 10.906 10.682 10.458 10.911 10.526 10.227 11.24 10.978 9.963 12.732 9.723 11.225 10.725 10.26 629.1304000_MZ CMP-N-glycoloylneuraminate Un 1.0 None None None None C20H31N4O17P None None None 11.597 11.677 11.29 11.91 10.84 12.156 11.195 11.584 10.759 11.857 12.264 12.034 11.168 12.078 11.752 11.832 12.479 11.005 11.187 11.423 10.901 11.962 11.739 10.973 10.894 11.494 11.208 11.836 11.5 11.345 11.067 10.947 10.844 11.125 11.026 11.245 11.379 10.673 12.134 11.723 12.761 11.644 11.273 11.162 10.828 11.784 10.798 12.753 10.986 11.094 11.094 11.65 11.388 10.898 11.527 11.069 11.167 12.295 12.202 11.863 11.362 10.876 11.864 11.983 12.176 12.781 11.481 11.865 10.978 12.18 12.112 11.761 11.098 11.588 12.218 12.304 12.264 11.661 11.611 11.016 11.416 12.009 12.043 12.192 12.067 11.017 11.612 11.181 12.457 12.167 12.175 12.374 12.008 12.102 10.849 11.122 11.63 11.962 10.861 11.869 11.574 12.435 11.956 11.876 11.512 11.54 12.234 12.447 12.463 12.058 10.991 10.793 12.1 11.204 11.744 11.354 11.847 12.257 11.02 10.854 12.144 11.861 11.336 11.007 11.24 12.172 11.99 11.066 10.856 11.275 11.83 11.265 11.413 11.848 11.472 12.091 12.078 11.869 12.236 10.947 11.037 11.359 11.237 11.401 11.187 11.51 11.428 12.395 11.823 10.896 11.802 11.061 11.277 11.986 12.234 11.74 12.299 11.143 12.568 12.207 11.733 10.873 11.273 10.89 11.816 11.534 11.355 11.654 11.314 11.473 11.21 11.027 10.743 11.595 11.67 11.969 11.373 11.513 11.758 12.543 12.319 12.104 11.827 10.978 12.098 11.39 10.552 11.858 12.049 12.306 11.681 11.851 11.561 11.73 11.882 11.75 11.186 11.786 10.557 10.816 12.002 12.236 11.643 12.113 11.66 12.053 11.288 11.795 11.726 11.122 11.918 11.02 11.107 11.787 12.296 11.978 11.154 12.42 11.565 11.048 11.867 12.094 11.56 11.169 11.336 11.25 12.229 12.141 11.581 12.033 10.959 12.024 11.646 11.236 11.61 11.953 11.935 12.083 11.605 11.908 12.756 12.124 11.669 11.12 10.956 12.16 10.84 11.633 12.228 12.136 12.171 11.752 12.009 10.983 12.056 11.197 10.943 12.259 10.765 11.354 10.305 11.989 10.895 11.214 11.297 10.711 11.394 11.476 11.528 12.195 10.776 12.13 11.554 12.071 11.92 11.756 11.466 12.397 10.7 11.921 12.27 12.489 11.239 11.092 11.328 12.053 12.161 11.669 11.903 11.403 11.463 11.709 11.186 12.594 11.937 12.541 11.795 11.777 11.105 12.149 11.386 11.733 11.556 12.448 12.243 10.829 10.963 12.16 11.844 11.906 11.948 11.14 12.584 11.907 12.298 11.505 11.202 11.61 12.617 10.979 12.446 12.727 12.51 11.844 11.267 11.177 11.299 11.55 11.621 10.914 10.51 12.002 12.724 12.302 12.035 10.894 11.475 12.825 12.077 12.138 11.828 11.164 11.271 11.739 11.473 13.129 12.379 11.236 12.474 11.645 11.422 11.707 11.185 12.08 11.859 11.836 11.461 11.798 11.291 11.226 11.233 11.395 11.162 11.427 12.058 10.982 11.199 10.905 12.374 12.073 12.032 11.265 11.987 12.757 11.963 12.497 12.572 11.223 11.608 10.71 11.479 12.718 12.124 10.868 11.009 12.475 11.521 11.269 11.428 11.628 11.893 11.617 11.048 11.335 11.241 11.738 12.694 12.523 10.878 11.54 10.937 13.044 11.49 11.877 11.795 10.588 11.033 11.49 11.94 11.633 13.248 10.908 11.638 12.28 12.885 12.581 11.502 11.406 11.904 12.18 12.966 11.778 11.548 11.984 10.991 12.472 11.376 11.542 12.236 11.211 11.85 11.14 13.035 12.361 12.499 12.859 12.094 11.972 12.438 12.297 11.347 11.782 11.417 11.586 11.153 11.574 11.394 11.477 12.292 11.366 11.85 11.542 11.95 12.002 11.48 12.196 11.967 10.894 11.736 12.153 10.895 11.92 11.273 10.479 11.237 11.111 11.221 11.783 10.931 11.955 12.13 11.939 11.628 12.396 12.352 12.632 11.608 11.028 10.948 12.517 11.881 12.111 11.771 10.979 10.945 11.836 11.918 11.1 12.18 12.113 11.233 12.227 11.226 12.257 11.266 11.668 10.817 11.727 11.424 12.622 11.57 12.3 11.584 10.656 10.488 10.83 10.773 10.93 11.449 11.405 11.381 11.4 12.937 12.432 13.086 12.589 11.261 11.022 11.094 11.056 11.428 11.635 10.92 12.631 11.501 11.422 11.284 13.199 11.934 10.92 11.53 10.528 11.636 12.101 11.736 11.266 11.467 11.78 11.676 11.457 11.172 11.123 10.827 11.418 11.438 11.128 11.165 11.014 11.381 11.37 12.69 11.995 12.169 11.594 11.439 11.324 11.035 11.977 11.41 11.805 11.374 12.05 11.755 11.532 11.602 12.255 12.745 12.384 11.551 12.015 11.648 11.916 11.889 11.339 12.761 11.416 11.397 11.87 11.189 10.889 12.375 11.026 11.389 11.648 11.605 11.953 12.325 11.321 10.579 10.68 10.274 10.537 11.481 11.246 10.852 11.865 11.012 10.749 10.633 11.618 11.169 11.861 11.788 12.553 11.58 11.249 11.715 12.562 662.9716431_MZ Phosphatidylinositol-3_4_5-trisphosphate Un 1.0 None None None None

Phosphatidylinositol (3,4,5)-trisphosphate (PtdIns(3,4,5)P3) commonly abbreviated to PIP3 is the product of the class I phosphoinositide 3-kinases (PI 3-kinases) activity on phosphatidylinositol (4,5)-bisphosphate. PtdIns(3,4,5)P3 is dephophosphorylated by the phosphatase, PTEN on the 3 position and by SHIPs (SH2-containing inositol phosphatase) on the 5' position of the inositol ring.

.

The PH domain in a number of proteins binds to PtdIns(3,4,5)P3. Such proteins include Akt/PKB, PDK1, Btk1 and ARNO. The generation of PtdIns(3,4,5)P3 at the plasma membrane upon the activation of class I PI 3-kinases causes these proteins to translocate to the plasma membrane and accordingly affects their activity. The PH domain allows binding between PtdIns(3,4,5)P3 and G-protein coupled receptor kinases (GRKs). This enhances the binding of the GRK to the plasma membrane. (Wikipedia)

. C12H24O22P4 None None None 12.255 11.494 11.23 11.862 11.415 12.441 11.519 11.796 11.891 11.288 11.976 11.629 11.94 11.945 11.838 11.988 11.934 11.173 11.488 11.743 11.829 12.141 11.82 11.708 11.492 11.833 11.644 12.277 11.836 10.933 11.625 11.811 11.879 11.968 11.576 11.916 12.202 12.107 11.956 12.215 11.812 11.355 12.28 11.979 11.76 12.264 12.262 11.813 11.76 11.358 11.727 13.042 11.414 11.747 12.241 11.665 11.754 11.797 11.912 11.877 11.99 11.79 12.617 11.721 11.842 12.096 11.95 12.131 12.071 11.677 13.068 12.252 11.911 12.031 12.121 11.909 11.127 11.477 11.862 11.654 11.935 12.679 11.759 12.015 11.691 11.003 12.595 11.819 11.862 11.763 11.593 11.778 11.997 12.1 11.419 11.691 12.323 12.279 11.718 11.832 11.729 12.273 11.491 11.703 12.278 12.463 12.588 11.773 12.033 11.938 12.006 12.015 12.149 11.681 11.839 11.458 11.449 11.643 12.378 11.77 12.006 12.164 11.429 11.653 11.975 11.381 11.133 11.611 11.73 11.687 12.178 11.81 11.408 12.152 11.942 12.346 12.352 11.552 11.626 11.795 11.415 11.871 12.638 11.807 12.322 12.772 11.886 12.02 11.432 11.388 11.267 11.278 11.642 11.855 11.506 11.582 11.977 12.056 11.825 11.808 11.796 11.613 12.012 11.882 12.692 11.918 11.622 11.952 11.791 11.539 11.715 11.875 11.699 11.801 11.765 11.807 11.761 11.725 11.567 11.939 11.808 11.67 11.984 11.924 11.745 11.219 11.876 12.398 11.829 12.492 12.049 12.268 11.436 11.754 11.544 12.007 13.047 11.881 11.281 11.119 12.41 12.171 11.506 11.557 11.681 11.976 11.96 11.601 12.07 11.884 11.979 11.997 10.95 11.664 11.988 11.829 11.871 12.214 12.204 11.869 11.549 11.679 11.574 11.625 11.522 11.897 11.488 11.612 12.53 12.07 11.874 12.366 11.882 11.532 12.157 12.339 12.277 12.52 11.645 12.733 11.84 12.044 11.792 11.622 11.524 11.943 11.931 11.533 11.651 11.967 11.754 12.599 12.788 12.212 12.001 12.088 11.486 11.814 11.331 11.871 11.51 11.84 12.076 11.719 12.1 11.884 12.086 11.597 11.97 11.443 11.156 11.917 11.809 11.429 11.797 11.683 12.025 12.386 11.924 12.107 12.267 11.561 11.186 11.42 11.659 11.861 11.903 11.793 11.628 11.581 11.878 12.04 11.506 12.103 12.111 12.161 12.02 12.341 11.724 12.532 11.058 11.259 11.039 11.912 12.431 11.311 11.92 12.038 11.855 11.534 12.026 11.902 11.641 12.033 11.813 11.887 11.813 11.867 11.776 11.598 11.563 11.883 12.207 12.538 12.51 11.959 11.981 12.002 11.584 12.119 11.817 12.22 11.961 11.775 11.737 11.394 11.937 11.866 11.878 12.368 12.308 12.165 12.005 11.984 11.921 12.389 12.507 11.707 11.923 11.672 12.204 12.277 11.987 12.161 12.461 12.226 11.943 11.501 13.607 11.609 11.534 11.655 11.521 11.818 12.252 11.797 11.658 11.767 11.765 12.104 11.676 11.779 12.29 12.36 11.999 12.073 11.65 11.542 11.604 11.747 11.707 11.884 11.973 11.531 11.16 11.698 11.88 11.518 12.399 11.98 12.062 11.984 11.643 11.429 11.586 11.721 12.466 11.88 11.828 12.035 11.568 12.249 11.418 11.943 11.851 11.324 11.627 12.081 11.835 11.504 11.22 11.677 11.225 11.893 12.314 12.199 11.407 11.905 11.01 11.662 12.348 12.707 12.525 12.078 11.583 12.324 12.159 12.094 11.639 11.497 12.707 12.347 12.519 12.38 12.34 12.328 12.088 11.923 12.315 12.49 13.259 12.042 12.013 12.1 11.102 12.5 12.257 13.088 11.616 11.678 12.022 11.529 12.184 12.691 12.343 11.32 12.071 11.498 11.655 11.702 11.875 11.572 11.555 11.328 11.758 11.829 11.964 11.721 12.149 11.634 12.052 11.604 11.369 11.855 12.279 12.451 11.923 11.691 11.281 11.714 11.881 12.893 11.418 11.787 11.731 11.566 12.208 11.41 11.833 12.023 11.56 11.903 11.774 11.379 12.624 11.482 12.027 11.682 11.359 11.729 11.646 11.581 11.355 11.644 11.898 11.791 12.058 11.597 12.21 11.955 11.592 11.69 12.461 12.096 12.693 12.153 11.498 11.414 11.485 11.513 11.901 11.531 11.544 12.945 12.023 11.923 11.738 12.428 11.794 11.516 12.094 11.578 11.811 11.766 11.627 11.593 11.675 12.097 12.237 12.083 12.131 12.034 11.632 11.813 11.505 11.827 11.5 11.516 12.273 11.731 11.711 11.793 11.869 12.005 11.839 11.771 11.492 11.699 11.209 12.496 11.413 12.306 11.697 12.153 12.067 12.231 10.92 11.695 12.02 11.61 13.012 12.264 11.96 12.359 12.31 11.58 11.912 11.872 12.047 11.583 11.903 12.26 11.907 11.552 11.718 12.509 12.653 11.759 11.601 11.364 11.365 11.68 11.812 12.054 11.759 11.777 12.066 11.74 12.211 12.144 11.844 12.057 12.186 11.875 12.113 11.684 11.78 11.944 646.6129319_MZ Ceramide with formula C42H81NO3 Un 1.0 None None None None Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. C42H81NO3 None None None 12.258 11.197 12.19 10.69 10.403 13.021 12.775 10.297 12.223 11.563 10.809 12.192 10.711 10.66 10.73 11.354 11.61 11.7 11.607 11.175 11.485 11.824 12.179 11.094 11.549 10.482 11.612 10.693 11.918 11.121 11.207 11.543 10.884 11.164 11.268 11.453 10.912 11.452 11.46 11.208 12.563 12.553 11.422 11.139 10.712 11.59 12.19 10.7 11.017 11.34 11.48 11.256 11.652 11.408 10.772 12.242 12.443 11.787 11.152 12.419 10.667 11.105 11.082 11.92 11.212 13.037 10.918 10.706 11.868 12.658 12.195 11.433 12.184 12.842 11.027 11.47 11.363 13.495 11.853 11.712 11.352 10.999 12.156 11.668 12.376 12.2 11.468 11.526 11.664 12.116 11.19 11.676 11.707 11.803 11.099 11.99 11.714 12.092 11.645 11.596 10.791 11.197 11.209 12.096 10.868 12.219 11.671 11.163 11.384 11.632 10.875 10.581 12.438 10.968 10.674 10.972 13.932 13.31 12.883 11.14 13.485 12.331 11.674 11.552 10.647 10.828 11.404 15.448 12.483 12.652 12.024 11.222 13.888 11.858 11.19 12.077 11.668 12.137 11.247 11.563 11.659 11.053 11.649 11.062 11.79 12.381 10.315 10.917 12.32 11.51 10.809 12.158 11.118 11.577 13.533 12.736 10.804 10.5 12.319 11.967 12.663 11.623 11.83 10.501 11.778 11.733 10.841 12.63 12.645 11.081 11.712 11.409 11.26 12.103 10.786 11.429 11.627 11.647 10.483 11.252 11.888 13.215 11.69 13.222 11.812 11.744 11.18 11.133 12.153 11.377 11.971 10.942 10.247 11.267 11.957 11.46 11.415 11.143 11.781 12.292 11.168 11.449 11.921 11.88 11.822 11.224 10.698 11.828 11.391 11.211 11.082 11.659 11.027 11.418 11.246 11.747 11.789 11.62 10.965 11.696 10.786 10.483 11.29 11.546 11.007 10.707 10.737 11.203 11.348 12.407 11.327 12.153 11.275 13.374 13.104 12.961 12.894 11.964 11.598 11.47 12.082 11.253 11.766 11.243 11.627 11.445 11.648 11.061 11.937 12.659 12.536 10.947 11.229 10.833 10.824 11.46 11.082 12.697 11.835 11.641 11.481 12.433 11.448 13.323 11.139 11.559 12.175 11.353 10.814 10.469 11.764 11.126 10.81 11.159 12.198 12.43 11.572 10.766 11.329 11.476 11.87 11.276 10.789 12.629 11.242 10.867 11.844 11.64 12.207 12.822 11.95 10.583 11.243 11.969 11.275 11.034 12.978 10.053 11.371 11.075 13.006 11.987 11.728 10.58 11.219 11.065 10.897 11.353 12.002 11.925 10.89 11.443 12.21 11.538 10.8 11.87 11.832 11.621 11.119 10.747 11.611 11.535 11.51 12.402 12.859 13.119 12.812 11.137 12.19 10.905 11.278 10.528 11.986 11.679 11.674 10.824 10.78 14.023 11.958 11.267 12.598 11.603 11.747 11.546 10.177 12.556 11.825 10.748 10.886 11.361 12.258 12.289 12.116 11.14 13.457 12.103 10.785 12.056 11.082 11.09 11.781 10.964 12.798 11.377 11.542 11.472 11.959 13.789 11.312 11.221 13.417 12.079 11.379 10.36 11.371 13.197 11.838 10.928 11.043 10.853 11.636 12.835 11.26 11.133 11.157 12.641 11.371 10.816 11.297 12.891 12.129 12.484 10.796 11.008 11.256 12.387 10.57 10.572 11.047 10.823 11.709 10.811 12.379 11.281 12.628 11.987 12.275 11.684 11.213 10.941 14.071 10.895 13.529 11.023 10.951 11.246 12.376 10.933 10.994 12.316 11.641 11.516 12.489 11.133 11.133 10.247 12.877 13.12 12.857 11.805 11.533 13.666 10.668 12.145 11.553 11.557 12.036 10.728 10.783 11.042 11.245 12.13 12.676 12.957 12.395 12.443 12.209 11.23 11.528 12.51 12.393 12.797 11.765 11.314 11.533 13.797 11.061 11.455 10.726 10.652 11.513 12.837 12.953 11.956 11.59 10.938 11.546 10.506 11.309 12.23 10.629 10.991 12.32 12.515 11.231 10.971 11.263 12.122 12.244 12.086 11.562 12.044 11.303 11.202 12.157 11.418 11.292 13.506 11.28 11.681 11.613 12.303 11.991 13.238 12.702 11.071 12.111 11.91 11.991 11.815 11.338 11.278 11.98 12.02 10.937 11.718 10.891 10.625 11.945 11.874 10.907 10.402 10.706 11.697 11.668 11.06 11.789 11.469 12.353 11.439 10.572 13.575 11.562 11.346 11.083 11.108 11.197 11.208 14.174 11.04 10.813 14.702 12.003 11.291 11.081 11.356 11.013 11.275 11.119 10.942 11.225 10.733 11.036 10.557 11.145 10.79 11.949 11.27 12.014 10.683 12.363 11.792 11.07 11.542 11.696 10.904 11.024 11.814 11.581 12.146 11.299 12.239 12.803 11.588 11.77 10.612 14.254 11.437 11.08 11.776 10.675 12.361 10.866 13.337 11.828 11.263 10.925 11.468 12.367 11.231 11.606 11.02 12.368 11.22 11.571 11.004 10.925 11.2 11.132 11.798 11.172 11.216 10.638 11.109 11.461 11.058 11.393 11.358 11.279 10.904 11.552 11.571 10.703 12.583 10.242 12.412 11.641 11.149 675.4745218_MZ Phosphatidic Acid with formula C37H69O7P Un 1.0 None None None None 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids. C37H69O7P None None None 11.224 11.656 10.807 10.889 10.629 11.937 11.997 11.722 11.386 11.126 11.549 11.227 11.274 11.014 10.381 11.182 10.401 11.099 10.771 10.817 11.14 11.034 11.739 10.65 11.603 10.566 10.881 10.711 10.876 11.241 10.817 11.123 11.275 11.337 11.05 11.717 11.158 10.634 10.797 10.759 11.47 11.473 11.396 11.204 10.623 11.03 12.234 11.082 10.716 11.05 10.817 10.742 10.931 10.631 11.28 11.775 11.455 11.479 11.961 11.901 10.426 10.733 10.903 11.092 10.723 11.157 11.147 10.362 10.872 11.447 12.016 11.012 10.97 11.489 10.765 11.397 10.14 11.597 10.772 10.887 10.98 10.005 10.96 11.036 11.344 11.741 10.758 11.181 11.785 11.72 10.569 11.107 11.078 11.075 12.001 10.856 11.37 11.506 11.334 11.873 10.36 11.406 12.165 11.143 11.597 11.656 11.402 11.181 11.397 11.003 10.332 10.599 11.207 10.813 10.837 10.678 11.279 11.189 11.846 10.803 11.574 11.423 11.995 11.104 11.2 11.148 10.764 13.091 11.355 11.325 11.061 10.635 11.57 10.855 11.266 11.04 11.649 11.354 10.796 11.814 11.053 11.14 11.45 10.874 11.579 11.441 11.563 10.796 11.134 11.649 11.593 10.982 11.452 11.492 11.203 11.287 11.423 11.565 11.432 10.865 11.533 11.009 10.858 10.941 11.82 11.084 10.985 11.59 11.833 10.449 11.271 10.919 10.936 12.27 10.246 11.107 11.016 10.516 11.602 11.361 10.59 11.166 10.957 11.637 10.792 11.748 10.987 10.711 11.151 10.746 10.904 10.864 10.481 11.103 11.152 11.039 11.401 10.734 11.27 11.83 10.641 11.723 11.57 10.629 11.372 11.345 10.916 11.317 11.298 10.965 10.838 10.704 10.938 11.095 10.58 11.149 10.776 10.395 10.886 11.216 11.8 11.18 11.415 11.414 11.898 11.34 11.082 11.243 10.682 11.511 11.508 11.076 10.908 11.944 11.238 11.571 11.81 11.109 10.648 10.996 11.513 11.225 11.263 11.443 11.54 11.202 11.792 11.881 12.449 11.802 11.047 12.095 11.344 10.593 10.749 10.752 11.019 11.662 10.945 11.297 10.511 11.281 11.879 11.588 11.25 11.434 11.017 11.042 10.675 10.644 10.942 10.839 11.96 10.927 11.01 11.886 11.733 11.096 11.311 11.279 11.321 10.646 11.048 11.329 11.398 11.167 12.121 10.58 11.357 11.596 10.884 10.891 11.423 11.034 10.908 11.06 11.125 10.172 10.59 10.936 11.025 11.876 11.961 11.082 10.563 11.243 10.727 10.955 11.297 10.989 10.676 10.553 11.439 11.206 11.199 10.89 10.76 11.186 11.344 10.9 11.588 11.53 11.684 10.967 11.119 11.158 10.602 11.02 11.899 11.964 10.468 10.778 10.999 10.743 11.088 11.562 11.096 11.627 11.183 11.198 11.828 11.148 10.939 11.104 10.155 11.774 11.147 10.857 11.15 10.765 10.633 10.893 10.757 11.36 11.385 10.922 11.112 11.84 11.499 10.474 10.802 10.81 11.219 10.731 10.867 11.409 10.797 10.859 11.469 11.28 10.799 11.577 11.404 10.947 11.291 11.15 11.496 10.799 10.69 10.359 11.33 11.33 11.33 10.797 12.338 11.933 11.02 11.037 10.663 11.32 12.053 12.145 10.466 11.731 12.02 12.008 10.471 11.015 11.027 10.959 11.463 11.753 11.815 11.731 11.946 11.435 10.991 11.343 11.889 10.541 11.544 10.936 11.449 11.081 11.049 11.654 11.372 10.918 10.812 11.233 11.476 11.309 11.33 11.77 10.998 10.986 11.127 11.332 11.221 11.835 11.241 11.685 11.287 11.475 11.319 11.684 11.843 11.232 11.07 11.067 10.796 11.051 10.942 10.967 11.575 11.122 10.726 10.656 11.047 11.318 11.168 11.219 11.703 10.969 10.844 10.868 11.265 10.781 10.691 11.049 10.965 10.718 11.581 11.383 10.488 10.486 10.708 10.084 11.092 10.74 11.12 11.625 11.478 11.804 11.463 10.976 10.822 11.636 10.94 11.233 10.906 11.644 10.516 11.867 11.433 11.459 10.806 11.174 10.977 11.68 11.235 11.295 11.99 11.434 11.937 10.768 11.171 11.706 11.544 11.493 11.318 11.849 10.956 11.565 10.752 11.69 10.96 10.664 10.633 11.402 10.761 10.495 10.575 11.128 11.28 10.909 12.075 11.402 11.368 11.124 10.966 11.868 11.215 10.722 11.269 11.193 11.195 11.799 11.89 12.077 10.926 12.359 11.066 10.88 10.768 10.927 10.706 11.642 11.648 11.401 10.845 11.503 12.478 10.93 11.134 10.525 11.132 10.777 10.859 10.689 11.661 11.597 10.924 11.345 10.554 10.625 10.214 11.018 10.659 11.025 11.145 11.093 11.184 11.162 11.528 10.318 11.456 10.703 11.427 11.242 10.489 12.002 10.641 12.897 11.291 10.865 10.601 11.172 10.869 10.986 11.221 10.696 11.214 10.165 11.016 10.78 11.303 11.436 10.315 10.95 10.845 10.832 10.389 9.958 10.58 10.402 11.199 10.975 11.154 10.635 11.159 11.039 10.556 11.155 10.872 11.89 10.956 11.106 663.1090541_MZ NAD (ox) None None None None None None NAD (or Nicotinamide adenine dinucleotide) is used extensively in glycolysis and the citric acid cycle of cellular respiration. The reducing potential stored in NADH can be converted to ATP through the electron transport chain or used for anabolic metabolism. ATP "energy" is necessary for an organism to live. Green plants obtain ATP through photosynthesis, while other organisms obtain it by cellular respiration. (wikipedia). Nicotinamide adenine dinucleotide is a A coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). (Dorland, 27th ed). 3-Carbamoyl-1-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate; 3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt; 3-Carbamoyl-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt; 3-Carbamoyl-1-delta-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate; Adenine-nicotinamide dinucleotide; CO-I; Codehydrase I; Codehydrogenase I; Coenzyme I; Cozymase; Cozymase I; Diphosphopyridine nucleotide; Diphosphopyridine nucleotide oxidized; Endopride; NAD trihydrate; NAD-oxidized; Nicotinamide adenine dinucleotide; Nicotinamide adenine dinucleotide oxidized; Nicotinamide dinucleotide; Nicotineamide adenine dinucleotide; Oxidized diphosphopyridine nucleotide; Pyridine nucleotide diphosphate; [(3S,2R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,2R,4R,5R)-5-(3-carbamoylpyridyl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxyphosphoryl) hydrogen phosphate; [adenylate-32-P]-NAD; beta-Diphosphopyridine nucleotide; beta-NAD; beta-Nicotinamide adenine dinucleotide; beta-Nicotinamide adenine dinucleotide trihydrate None None None 13.434 13.159 13.146 12.922 13.079 12.745 13.192 13.529 13.81 13.384 13.287 13.15 14.466 13.427 12.328 12.499 13.305 12.931 13.191 13.417 12.727 13.847 13.881 13.843 13.143 13.451 13.814 12.615 13.357 13.155 13.851 13.907 13.773 13.869 13.715 13.515 14.205 14.0 13.34 12.862 13.482 13.568 13.938 14.198 14.118 14.108 12.822 13.712 13.421 13.25 13.24 13.43 13.482 14.023 13.49 12.681 13.526 13.878 13.808 14.215 12.536 13.576 14.081 12.937 12.429 13.857 13.52 13.518 13.618 13.662 13.198 13.165 13.725 13.382 13.11 12.866 12.984 13.664 13.742 13.613 12.603 13.331 13.575 14.096 13.681 13.369 13.485 13.45 13.402 13.059 13.515 13.922 13.299 14.107 12.874 13.895 13.736 14.076 13.729 13.519 12.588 13.562 13.094 13.087 14.073 13.82 13.816 13.458 13.426 13.563 13.496 13.075 13.594 13.199 12.491 12.283 13.447 12.533 13.473 12.353 13.185 13.577 12.906 13.202 13.983 11.645 12.035 14.005 13.745 13.815 13.506 13.869 14.147 13.252 13.317 13.38 13.855 11.936 12.094 12.812 13.509 12.695 13.333 13.708 13.7 13.824 13.423 13.414 13.706 13.37 12.718 12.828 13.048 13.318 13.265 13.71 13.234 13.168 13.599 13.623 13.049 13.534 13.294 13.361 12.934 13.67 13.774 13.214 13.296 13.423 13.607 13.375 13.589 12.878 13.19 12.665 14.173 13.866 12.645 12.813 13.419 13.925 13.379 13.553 12.963 12.263 13.83 13.643 13.16 13.462 13.896 13.9 12.995 12.517 12.889 13.451 13.604 13.804 12.448 12.658 13.72 13.556 13.398 13.406 13.379 13.34 13.733 13.549 13.867 13.682 13.557 13.235 13.132 13.84 13.279 13.833 13.682 13.427 14.102 13.76 11.336 11.638 13.666 13.904 13.197 13.188 11.844 11.836 13.355 13.348 12.931 13.286 13.657 13.276 14.271 12.919 13.891 14.324 13.365 13.477 13.553 13.151 13.513 13.318 13.284 12.926 13.04 12.738 12.833 13.133 13.34 13.868 13.746 13.752 12.809 13.751 13.365 13.094 13.136 13.661 13.227 12.977 13.284 13.771 13.217 13.388 13.59 12.864 12.456 13.312 13.182 12.866 13.116 13.772 12.336 13.413 12.482 13.301 14.062 13.698 13.262 12.541 12.829 12.767 13.002 13.222 13.015 12.965 12.916 13.459 12.937 13.683 13.303 13.239 13.453 13.291 13.892 14.448 13.821 14.027 13.094 12.736 12.571 12.941 13.658 12.88 13.243 13.366 14.08 13.404 12.697 12.584 12.779 12.943 12.727 12.961 12.966 13.812 12.638 12.052 12.41 12.8 13.322 14.066 13.928 14.413 13.979 13.827 13.777 12.558 13.776 13.669 13.656 13.385 13.538 13.522 12.6 14.007 13.127 13.231 13.054 14.001 13.585 13.414 13.837 13.254 13.494 13.48 13.456 12.723 13.738 13.804 13.825 13.662 14.309 14.118 13.745 13.449 12.758 12.206 13.461 13.61 13.646 12.81 14.219 13.71 13.869 13.593 13.356 13.705 13.654 13.769 14.194 13.938 12.857 13.869 12.862 13.845 13.894 13.986 13.27 13.727 13.875 13.128 12.651 13.043 13.614 13.371 14.006 13.9 13.108 12.739 13.391 13.094 13.317 13.443 13.675 12.895 13.879 13.734 13.387 13.648 13.186 12.857 12.887 13.07 13.399 13.933 13.702 14.08 13.298 13.51 13.198 13.045 13.312 13.611 13.674 12.546 12.933 13.669 13.798 13.486 13.815 12.902 13.514 13.021 13.833 14.012 13.033 13.193 14.245 13.981 13.388 13.334 13.673 13.34 13.339 13.477 13.75 13.534 13.387 13.155 13.774 14.309 13.111 14.363 14.359 13.22 13.499 13.735 13.891 13.084 13.455 13.832 13.242 13.18 12.85 12.806 12.623 12.415 12.167 14.032 13.244 13.085 13.335 13.651 13.8 13.292 13.438 12.843 13.072 12.61 13.673 13.1 14.186 14.033 13.918 13.027 13.294 13.116 13.573 14.056 13.813 12.952 13.725 13.9 13.885 14.019 13.147 13.354 13.527 13.283 13.266 13.667 12.506 12.287 13.918 13.801 13.794 14.032 13.399 13.007 14.092 13.55 13.401 13.476 13.947 13.397 13.723 13.763 13.419 13.625 13.403 13.341 13.656 13.254 13.28 13.065 13.544 13.246 13.764 13.246 13.543 13.821 13.606 13.518 13.435 13.817 13.37 13.441 13.713 12.514 13.038 12.918 12.889 13.009 12.662 12.969 13.169 13.625 12.335 13.592 13.102 13.922 13.446 13.446 13.555 13.55 14.208 13.435 12.91 13.114 12.674 14.242 13.815 14.074 13.549 13.499 13.444 13.019 14.141 13.556 14.261 13.849 13.539 13.92 12.599 13.7 13.677 13.666 13.83 13.581 13.923 13.705 13.569 13.082 12.337 13.523 14.023 13.585 13.609 13.568 12.728 13.317 13.824 12.723 12.886 13.435 13.077 12.966 13.404 13.476 14.078 13.648 13.334 13.547 13.399 13.552 14.087 13.217 13.652 13.63 14.156 13.813 13.917 12.796 13.067 13.673 664.1156000_MZ Un 1.0 None None None None NADH is the reduced form of NAD+, and NAD+ is the oxidized form of NADH, A coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). It forms NADP with the addition of a phosphate group to the 2' position of the adenosyl nucleotide through an ester linkage.(Dorland, 27th ed). C21H29N7O14P2 None None None 12.909 13.112 12.872 13.701 12.869 11.954 13.185 12.565 13.749 13.13 12.832 12.853 13.439 14.36 12.006 12.543 13.649 12.591 12.793 12.856 13.105 12.988 13.655 13.294 12.55 12.844 12.462 13.067 12.552 12.205 13.941 13.691 14.0 14.081 12.739 13.546 13.889 13.086 14.273 13.125 13.487 14.484 14.98 14.143 14.549 13.59 11.679 12.933 12.798 13.034 13.208 12.286 11.791 13.366 13.714 11.865 13.097 14.482 13.681 14.305 12.2 13.419 13.714 12.505 12.514 13.587 13.46 13.65 14.252 13.629 12.071 12.815 14.101 13.164 12.789 12.633 12.625 13.819 14.233 12.491 12.878 13.062 12.564 13.754 13.425 13.257 12.666 12.706 13.98 13.325 12.686 13.161 12.919 13.117 13.729 12.674 14.012 13.998 13.477 13.648 13.386 13.778 12.611 12.675 13.701 13.433 13.917 13.906 13.681 13.392 13.701 13.39 12.862 13.248 13.463 12.584 12.487 12.084 12.849 12.363 12.75 12.949 13.048 12.84 13.746 11.625 11.79 12.626 12.921 12.808 12.769 13.516 12.238 13.216 13.786 12.162 13.746 11.666 11.737 12.895 12.569 12.322 12.935 13.287 12.676 13.194 12.879 13.642 13.093 13.383 13.495 12.636 14.122 13.977 13.064 12.845 13.678 12.962 13.347 13.5 13.281 13.016 13.606 14.54 12.796 13.412 12.422 13.218 13.102 13.226 12.694 13.505 13.19 12.684 12.931 12.902 13.08 12.605 13.117 12.963 12.887 12.421 13.205 12.942 12.759 12.131 13.795 12.751 12.649 13.597 13.841 13.817 13.92 12.412 12.852 12.872 12.671 12.928 12.038 12.219 14.222 14.091 13.329 12.811 13.114 13.006 14.206 13.864 13.469 13.19 13.76 13.243 13.98 13.423 13.532 13.016 13.239 13.103 14.517 13.652 11.352 11.677 12.931 13.345 13.677 12.777 11.769 11.76 13.024 12.972 11.983 12.545 13.02 12.644 13.368 12.53 13.108 13.522 12.339 12.802 12.845 12.89 13.292 13.484 13.253 13.323 13.564 13.312 13.299 12.636 12.921 13.371 13.072 13.495 13.343 14.289 13.62 12.21 12.491 13.098 12.799 13.257 12.509 13.191 13.23 13.667 14.051 11.978 13.212 13.048 12.221 12.36 13.733 13.63 11.422 12.762 12.682 12.705 14.545 13.315 13.001 13.595 12.754 11.931 12.48 13.185 13.448 12.848 12.942 13.214 12.201 13.453 13.113 13.69 13.68 13.432 13.562 13.81 13.807 13.249 12.131 11.879 12.548 12.898 13.722 12.769 13.323 13.328 13.538 13.138 12.202 12.069 13.386 13.564 13.935 13.347 13.42 14.416 14.016 11.846 13.441 13.185 13.894 13.443 13.383 13.642 13.169 14.763 14.931 12.221 13.18 14.062 13.061 13.027 13.27 13.728 11.516 12.645 13.719 14.237 13.472 13.626 13.14 13.115 13.508 13.77 13.467 13.182 13.898 12.46 12.931 13.133 13.161 14.141 13.181 13.342 13.29 13.003 13.678 12.741 13.001 13.698 13.419 13.336 13.915 13.286 13.61 13.574 13.586 14.133 12.948 13.821 13.055 13.143 13.147 12.747 13.178 13.332 13.841 13.065 13.567 12.799 14.307 12.792 12.949 14.135 13.245 13.202 13.611 13.282 12.746 12.355 12.982 13.093 12.971 13.244 14.1 13.712 13.248 13.504 13.06 13.988 13.265 12.901 12.997 13.088 13.097 13.676 14.219 13.276 12.167 12.842 12.769 12.841 13.056 13.676 12.913 12.523 13.04 14.392 14.094 13.036 13.101 13.094 12.91 13.499 13.075 13.185 13.216 12.629 13.449 13.256 13.686 13.477 13.309 13.471 12.602 12.796 12.899 12.734 13.202 12.416 12.993 13.405 12.653 13.601 13.597 12.264 12.778 12.913 14.159 13.045 12.744 13.468 12.77 12.08 12.734 12.368 13.44 12.936 11.586 13.139 12.446 12.514 13.39 13.021 13.706 13.267 14.108 12.426 12.83 13.234 13.017 12.546 13.311 13.315 13.703 12.726 11.839 13.712 13.597 14.062 12.771 13.289 13.295 13.609 13.466 12.651 13.588 13.572 13.435 13.116 13.482 12.888 11.719 12.272 14.701 13.328 13.396 13.906 13.773 13.752 12.967 13.093 13.497 13.055 13.579 12.971 13.398 13.57 12.784 13.407 13.765 13.731 13.629 13.147 13.03 12.525 12.916 12.786 13.522 12.927 12.8 13.638 13.303 13.254 13.0 13.792 12.775 13.313 13.418 11.708 12.9 12.409 12.178 12.763 12.577 12.685 13.259 13.381 11.832 14.244 12.981 13.388 12.824 12.81 13.232 12.832 13.583 12.873 13.006 12.971 13.254 13.873 13.712 13.267 12.993 13.084 12.748 12.04 13.505 13.47 13.418 13.472 13.359 14.03 12.132 13.714 13.163 13.854 13.263 13.595 14.421 14.281 13.542 12.939 12.205 12.892 13.323 13.363 13.143 13.612 12.627 12.987 12.775 14.152 13.565 13.276 12.565 12.38 13.134 12.559 13.128 13.368 13.212 13.167 13.179 12.72 13.007 12.505 13.054 13.415 13.331 12.238 13.143 11.588 12.947 14.35 665.2139302_MZ Glycogen Un 1.0 None None None None Glycogen is a highly-branched polymer of about 30,000 glucose residues and has a molecular weight between 106 and 107 daltons (4.8 million approx.). Most of Glc units are linked by alpha-1,4 glycosidic bonds, approximately 1 in 12 Glc residues also makes -1,6 glycosidic bond with a second Glc which results in the creation of a branch. Glycogen only has one reducing end and a large number of non-reducing ends with a free hydroxyl group at carbon 4. The glycogen granules contain both glycogen and the enzymes of glycogen synthesis (glycogenesis) and degradation (glycogenolysis). The enzymes are nested between the outer branches of the glycogen molecules and act on the non-reducing ends. Therefore, the many non-reducing end-branches of glycogen facilitate its rapid synthesis and breakdown. In hypoglycemia caused by excessive insulin, liver glycogen levels are high, but the high insulin level prevents the glycogenolysis necessary to maintain normal blood sugar levels. Glucagon is a common treatment for this type of hypoglycemia. Glycogen is a polysaccharide that is the principal storage form of glucose (Glc) in animal and human cells. Glycogen is found in the form of granules in the cytosol in many cell types. Hepatocytes (liver cells) have the highest concentration of it - up to 8% of the fresh weight in well fed state, or 100 to 120 g in an adult - giving liver a distinctive, 'starchy taste'. In the muscles, glycogen is found in a much lower concentration (1% of the muscle mass), but the total amount exceeds that in liver. Small amounts of glycogen are found in the kidneys, and even smaller amounts in certain glial cells in the brain and white blood cells. C24H42O21, Maltotetraose, Stachyose None None None 11.5 13.652 15.563 13.502 14.453 12.294 14.176 13.155 13.131 13.788 13.84 15.245 13.103 13.568 14.989 15.159 13.183 13.272 14.256 14.691 12.795 12.285 11.734 12.984 14.354 14.241 14.418 12.345 15.094 12.284 14.896 13.795 13.864 14.3 13.316 12.896 14.027 12.97 13.786 13.724 12.958 12.216 14.788 13.891 14.453 14.587 12.288 12.77 13.244 13.082 14.603 13.953 13.534 13.893 13.429 13.407 14.356 15.81 14.929 15.498 13.228 13.328 12.635 15.04 13.09 13.739 12.873 13.819 14.708 16.136 15.693 13.59 15.181 13.23 13.329 14.151 11.722 16.086 12.312 13.488 14.246 13.345 12.849 13.864 13.399 13.085 13.34 11.788 13.723 12.832 14.116 13.251 13.544 15.719 13.367 14.506 13.883 13.756 14.264 13.286 14.17 13.348 12.36 13.755 13.985 15.013 14.158 12.122 14.24 14.216 14.524 14.1 15.042 14.174 14.219 11.966 15.263 12.157 14.122 13.786 14.978 13.817 14.668 13.64 12.791 15.595 16.049 15.863 14.93 12.783 12.896 13.46 15.528 14.507 13.785 13.366 14.228 16.603 17.218 14.21 14.337 14.225 12.184 13.814 13.084 13.477 13.618 12.025 16.221 12.353 13.382 13.463 12.279 13.564 14.044 14.339 13.867 13.48 15.846 14.714 13.877 13.702 14.398 13.07 12.307 12.672 14.549 14.33 14.084 12.712 13.642 13.915 14.59 13.919 15.963 13.868 12.066 13.49 11.99 14.262 14.477 16.529 14.992 16.367 16.255 14.523 12.914 14.016 13.869 12.901 14.987 13.755 13.264 14.548 14.535 13.649 13.316 13.928 13.125 13.313 13.227 12.855 14.241 14.31 13.507 12.72 12.98 15.431 13.415 13.843 14.903 14.189 12.026 13.166 12.959 14.817 14.104 13.409 14.356 14.221 14.869 14.496 13.428 15.202 13.173 13.62 16.495 16.202 12.815 12.341 12.986 13.797 14.681 15.069 13.14 11.652 13.229 13.093 14.156 14.224 13.879 14.273 13.821 12.408 14.767 14.889 12.012 11.933 12.55 14.852 14.882 11.682 11.864 14.343 14.757 12.634 13.541 13.989 12.49 13.66 13.329 14.51 13.001 14.112 13.706 13.967 14.703 15.748 14.398 14.323 14.387 13.299 15.653 14.258 15.928 12.45 13.868 13.163 14.067 12.492 12.467 13.738 11.458 14.336 12.663 14.353 14.063 15.739 14.535 15.02 15.399 14.056 12.93 14.452 14.511 15.142 15.066 12.984 14.17 11.939 12.987 12.855 13.157 13.564 14.821 13.255 14.446 14.286 15.168 15.275 15.125 15.132 12.747 13.579 12.641 15.054 14.907 12.628 13.554 14.55 13.038 13.968 12.62 12.604 12.499 12.741 13.137 13.189 14.215 13.061 14.581 14.79 15.807 14.839 15.344 12.88 14.558 18.446 13.185 14.494 14.624 13.421 12.937 14.996 14.614 14.691 13.49 12.827 13.178 14.441 13.379 13.849 12.909 12.705 12.921 13.249 13.635 12.479 13.377 13.299 14.184 13.168 14.649 14.198 14.765 13.424 14.367 13.197 13.465 13.874 16.405 14.075 14.379 13.257 14.909 16.024 13.512 14.12 14.233 15.037 13.406 15.503 12.644 13.683 13.202 14.063 14.746 13.482 12.716 12.911 13.593 12.261 13.605 13.173 13.567 14.255 14.354 11.935 13.75 14.47 13.762 13.058 13.778 12.87 13.06 13.021 13.205 12.917 12.352 15.504 14.26 13.301 13.898 12.238 12.191 12.428 15.226 13.545 13.295 16.389 14.249 11.645 12.582 12.12 14.007 12.809 12.203 12.684 15.796 13.136 12.974 12.225 12.929 13.995 12.835 13.683 13.277 12.147 12.606 12.734 12.919 13.396 13.106 12.955 14.015 13.253 13.548 12.743 12.022 14.736 15.03 15.117 13.227 13.443 12.514 14.051 15.017 14.651 13.255 13.052 14.442 15.385 12.676 12.606 13.592 14.757 14.489 13.894 13.789 14.182 13.149 13.811 13.108 14.516 11.875 12.468 14.379 13.623 13.365 14.08 14.222 14.042 15.03 13.097 13.301 13.553 14.626 15.049 14.691 13.534 13.222 12.326 13.542 15.802 13.07 12.104 14.59 13.699 13.243 13.395 12.251 12.218 13.704 12.01 13.088 13.978 14.961 12.802 15.247 14.295 15.019 14.242 11.98 13.943 14.654 14.905 13.245 12.854 13.747 13.51 13.42 15.938 14.641 14.116 14.475 13.491 13.663 14.433 16.741 13.456 15.648 12.161 14.394 13.627 14.607 14.417 16.306 13.05 13.066 13.102 14.451 14.463 13.206 14.261 15.17 15.053 15.514 15.167 13.697 15.044 13.323 12.965 12.715 14.532 14.046 15.45 15.173 13.022 15.168 15.468 13.724 15.43 17.045 12.966 13.523 13.375 14.458 12.988 12.606 16.391 13.094 15.315 13.488 14.887 13.972 12.447 13.864 13.95 15.387 13.651 14.523 13.585 15.627 14.278 12.148 13.568 14.509 13.848 14.914 14.046 13.969 14.469 13.468 13.516 12.852 14.338 13.758 14.936 13.796 13.939 15.052 14.064 13.233 14.651 12.982 12.42 13.395 13.597 671.4651000_MZ PA(16:0/18:2(9Z,12Z)) Un 1.0 None None None None PA(16:0/18:2(9Z,12Z)) is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(16:0/18:2(9Z,12Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of linoleic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the linoleic acid moiety is derived from seed oils. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids. Indeed, the concentration of phosphatidic acids is often over-estimated in tissues and biofluids as it can arise by inadvertent enzymatic hydrolysis during inappropriate storage or extraction conditions during analysis. The main biosynthetic route of phosphatidic acid in animal tissues involves sequential acylation of alpha-glycerophosphate by acyl-CoA derivatives of fatty acids. PAs are biologically active lipids that can stimulate a large range of responses in many different cell types, such as platelet aggregation, smooth muscle contraction, in vivo vasoactive effects, chemotaxis, expression of adhesion molecules, increased tight junction permeability of endothelial cells, induction of stress fibres, modulation of cardiac contractility, and many others. Diacylglycerols (DAGs) can be converted to PAs by DAG kinases and indirect evidence supports the notion that PAs alter the excitability of neurons. Phospholipase Ds (PLDs), which catalyze the conversion of glycerolphospholipids, particularly phosphatidylcholine, to PAs and the conversion of N-arachidonoyl-phosphatidylethanolamine (NAPE) to anandamide and PAs are activated by several inflammatory mediators including bradykinin, ATP and glutamate. PAs activate downstream signaling pathways such as PKCs and mitogen-activated protein kinases (MAPKs), which are linked to an increase in sensitivity of sensory neurons either during inflammation or in chronic pain models. Circumstantial evidence that PAs are converted to DAGs. (PMID: 12618218, 16185776). C37H69O8P None None None 13.465 13.432 13.303 12.889 13.188 13.831 13.678 12.958 13.404 13.048 13.319 13.447 13.1 12.87 12.569 13.143 13.245 13.816 14.122 13.098 12.93 13.202 14.041 13.455 13.652 13.023 13.233 12.256 13.26 13.358 13.131 13.562 14.08 14.037 13.003 14.105 13.659 12.445 13.171 12.885 14.192 13.574 13.559 12.924 12.883 13.393 14.252 13.411 12.747 12.963 13.225 13.298 13.895 13.094 13.353 13.353 13.24 13.509 13.55 13.494 12.132 12.649 13.028 13.536 12.841 14.274 13.345 12.62 13.279 13.537 13.572 13.431 13.656 14.457 12.687 13.807 13.376 14.795 13.316 13.776 12.903 12.744 13.837 14.062 14.574 13.512 13.009 13.839 14.268 13.602 13.231 13.791 13.678 13.335 12.907 14.03 14.083 13.956 13.258 13.305 12.368 13.068 12.985 13.163 13.931 14.086 13.358 13.332 13.801 13.744 12.896 13.127 14.111 13.351 12.726 13.529 13.899 13.605 14.539 12.374 14.056 13.793 13.479 13.33 13.559 11.648 11.847 14.597 13.942 14.613 14.028 13.115 14.784 12.997 13.139 13.278 12.881 12.823 12.474 14.431 13.186 12.632 13.866 12.674 14.157 14.206 12.377 12.988 13.875 14.131 13.574 12.968 13.406 12.877 13.958 13.686 12.874 13.169 13.816 13.765 13.642 12.857 12.86 12.985 12.989 13.652 13.289 14.318 14.399 13.105 13.247 12.826 12.82 13.892 12.799 13.325 13.586 13.102 13.007 13.355 13.475 13.576 13.485 13.287 13.183 12.81 13.868 12.683 13.041 13.032 13.218 13.713 12.807 12.843 13.729 13.369 13.908 12.947 13.181 14.15 12.743 13.586 13.306 12.734 13.235 13.292 12.959 13.034 13.463 14.08 13.307 12.872 13.216 13.119 13.151 13.949 13.654 12.962 13.046 13.025 11.218 11.035 13.646 13.793 13.847 13.126 11.701 11.69 13.727 14.375 13.407 14.048 13.459 14.585 13.703 13.15 14.075 13.581 12.833 12.862 13.706 12.984 13.842 13.489 13.741 12.893 13.828 12.838 13.389 13.842 13.374 13.35 12.707 12.909 12.287 12.791 13.143 14.049 13.762 14.043 13.592 14.1 12.683 14.324 13.918 13.497 13.164 13.423 12.441 12.875 13.6 12.753 13.921 13.634 12.854 14.327 13.186 12.155 13.167 13.227 13.234 13.04 13.196 13.721 13.697 12.859 13.704 13.001 13.928 13.999 13.123 12.799 13.541 13.698 13.659 13.13 13.92 12.054 13.176 12.838 13.703 13.856 13.698 13.14 12.923 13.07 13.158 12.97 13.784 13.915 12.715 12.778 13.522 13.13 13.082 12.709 12.663 13.851 12.998 12.784 13.533 13.039 14.003 13.859 14.009 14.022 13.582 13.301 14.095 13.358 13.051 13.085 14.239 13.546 13.289 13.529 12.482 13.258 13.788 12.776 13.807 13.562 13.312 13.488 12.232 13.413 13.185 13.153 13.096 12.805 13.206 13.575 13.404 13.174 13.923 13.208 13.087 13.874 13.579 13.213 13.981 13.581 14.362 12.989 12.847 13.596 13.533 12.696 13.978 13.339 12.823 13.872 12.954 12.624 12.727 14.789 13.649 12.986 12.923 13.179 14.519 13.882 13.513 13.254 13.006 14.162 13.638 13.322 13.27 13.742 13.977 14.273 12.283 12.874 13.727 14.164 12.284 12.569 13.275 13.057 13.9 13.078 13.965 13.636 14.047 13.67 13.575 13.189 13.465 12.66 13.189 13.668 14.021 13.088 13.022 13.242 13.631 12.722 12.577 13.48 13.46 13.507 13.55 13.509 13.81 12.653 13.925 14.067 13.939 14.124 13.168 13.912 13.023 13.746 13.415 13.474 14.01 13.376 12.932 13.189 12.81 14.03 13.502 13.765 14.32 13.572 13.301 12.667 13.859 14.319 13.95 14.049 13.25 12.905 13.381 12.983 13.186 13.393 13.322 13.221 12.602 13.692 13.525 13.723 12.687 12.568 12.965 12.547 13.227 13.176 12.369 12.984 13.991 13.555 13.422 12.678 13.796 13.594 13.693 13.687 12.928 13.859 12.842 12.939 13.563 13.805 12.918 14.677 13.303 12.861 13.89 13.818 14.081 14.221 14.355 13.206 13.581 13.65 13.261 13.661 13.444 13.608 13.905 14.207 12.961 13.341 13.005 13.206 13.546 13.529 12.889 12.532 12.365 13.817 13.565 12.887 14.046 13.687 13.596 13.463 12.902 14.022 14.185 12.828 12.742 13.594 13.685 13.327 13.709 13.457 13.25 14.819 13.992 12.769 12.874 13.709 12.647 13.636 13.69 13.849 12.682 13.523 13.214 13.241 13.621 12.84 14.183 13.678 13.529 13.546 13.783 13.833 13.078 13.51 13.018 13.162 12.655 13.6 13.718 13.987 13.75 13.363 13.634 13.52 13.839 12.378 13.273 13.723 13.727 13.282 12.246 14.404 13.32 14.118 12.914 13.673 12.654 12.659 12.216 13.966 13.625 12.416 13.302 13.215 14.047 12.273 12.953 13.662 12.849 13.705 13.677 12.662 12.453 12.727 13.457 12.983 12.879 13.191 13.307 12.314 13.266 14.02 13.113 13.243 13.799 14.161 12.535 13.14 686.1400000_MZ Dephospho-CoA Un 1.0 None None None None Dephospho-CoA is an intermediate in Pantothenate and CoA biosynthesis. It is a substrate for Bifunctional coenzyme A synthase which contains the dephospho-CoA kinase (EC:2.7.1.24), This enzyme catalyzes the final step in CoA biosynthesis, the phosphorylation of the 3'-hydroxyl group of ribose using ATP as a phosphate donor. The reaction is: ATP + 3'-dephospho-CoA = ADP + CoA. C21H35N7O13P2S None None None 11.395 11.593 10.996 11.666 11.289 11.172 10.536 11.566 11.735 10.417 11.259 10.861 10.808 11.34 12.186 11.49 10.846 11.008 10.852 10.823 11.409 10.872 10.568 10.69 10.608 10.902 10.403 12.753 11.263 10.982 11.348 11.17 10.791 11.059 11.097 11.09 11.985 10.961 11.191 11.038 10.768 11.018 11.34 11.86 10.89 10.953 10.748 10.981 11.709 11.8 11.183 11.592 10.499 11.233 11.631 10.661 11.978 11.002 11.246 11.375 12.797 11.396 11.429 10.772 11.515 10.863 11.333 10.879 11.312 11.364 11.587 11.694 11.315 10.811 11.294 11.301 11.1 10.186 11.338 10.741 11.802 11.363 10.726 10.944 10.636 10.645 11.216 11.296 11.049 11.166 11.118 10.85 11.733 11.816 12.212 10.933 11.192 12.004 11.122 11.117 12.487 12.406 11.163 11.6 11.303 13.885 13.839 11.196 10.905 11.099 11.233 11.102 10.883 11.099 13.055 12.18 10.88 11.029 10.567 11.099 11.148 11.324 11.634 10.583 11.007 11.867 11.848 10.688 10.472 10.211 11.018 10.786 10.644 11.04 11.433 11.222 11.834 11.647 11.995 11.349 10.888 12.031 11.5 11.255 10.826 11.433 12.158 11.375 10.569 10.991 11.024 10.393 11.396 12.054 11.022 10.863 11.464 11.247 11.361 10.885 11.014 10.461 11.184 11.676 11.444 11.091 10.286 11.253 11.121 11.409 11.098 10.614 10.478 11.865 11.449 11.38 10.365 10.997 10.887 11.14 11.343 11.27 11.106 11.113 11.533 10.626 11.536 12.076 11.414 12.66 11.42 11.363 11.326 11.689 11.441 11.725 10.962 11.301 10.745 11.088 11.219 11.359 10.69 11.127 11.198 11.575 11.381 11.03 11.04 11.248 11.339 11.21 10.712 10.461 12.002 10.798 10.786 11.326 11.346 11.668 11.33 11.313 11.014 11.166 11.038 12.132 11.869 11.977 11.001 10.904 10.642 11.588 10.922 10.895 11.891 11.57 11.381 11.962 10.666 12.245 11.172 11.216 10.812 11.281 11.141 12.737 11.227 11.051 11.207 10.723 11.266 11.599 11.374 11.51 12.391 10.432 11.013 11.538 11.125 10.686 10.972 11.181 11.935 10.815 11.246 11.558 11.368 10.802 12.651 11.209 10.62 12.537 12.393 10.79 11.8 10.922 12.334 11.925 11.656 11.759 11.664 11.851 11.192 10.898 10.744 10.58 11.125 11.324 11.293 10.801 11.588 11.146 11.101 12.469 11.457 12.003 10.715 11.544 11.453 12.052 10.64 10.834 10.967 11.521 11.242 11.293 11.8 11.293 10.86 10.755 12.551 11.874 11.443 11.042 11.258 11.957 11.708 10.905 11.359 12.191 11.443 11.547 11.111 12.347 12.296 11.705 11.636 11.579 11.047 10.905 10.735 12.299 11.868 11.519 11.592 11.687 11.861 12.399 11.034 11.763 11.396 11.346 12.313 11.259 11.02 11.376 11.602 10.919 11.047 11.665 11.33 11.435 11.403 10.925 11.706 11.706 10.98 10.464 11.681 11.07 10.673 11.7 10.983 11.365 10.796 11.178 10.858 11.693 11.221 11.057 11.437 11.318 11.792 12.068 12.741 11.006 11.48 10.408 10.828 10.963 11.415 10.973 11.463 11.476 11.233 11.746 10.69 11.439 13.029 11.796 11.311 11.157 10.855 11.598 11.275 10.729 11.554 11.591 10.637 10.957 10.811 11.915 10.807 11.348 10.934 11.472 10.898 10.981 11.323 11.132 12.103 10.957 10.848 11.899 11.758 12.132 10.502 11.245 10.932 11.514 12.177 11.825 11.356 11.351 11.27 11.606 11.159 11.621 10.832 11.075 12.7 11.177 11.525 11.156 11.257 11.415 11.246 11.832 12.102 11.791 12.598 11.438 12.578 11.808 10.592 11.639 11.972 11.402 10.686 10.427 10.453 10.722 10.728 11.434 11.024 11.214 12.639 11.25 11.383 11.367 11.369 10.812 11.163 10.855 12.036 11.993 10.638 10.632 11.095 11.053 11.924 11.535 10.609 11.104 11.769 11.932 10.98 11.655 11.043 10.946 10.789 12.977 10.886 12.238 11.151 10.677 11.673 10.717 11.33 10.955 11.368 11.589 11.302 10.851 11.114 11.613 11.035 10.692 10.553 10.67 10.931 10.806 10.522 11.019 10.923 11.675 11.194 11.697 11.036 11.713 11.27 11.035 11.459 11.697 12.036 11.595 11.09 11.246 11.279 11.286 11.303 10.866 10.799 11.838 11.019 11.363 11.224 11.37 11.163 11.45 10.846 10.173 11.918 10.824 12.036 11.05 11.599 12.262 11.952 11.657 12.217 11.648 11.041 10.889 10.801 10.74 10.629 10.811 11.93 11.034 11.908 11.322 11.363 10.86 10.158 11.129 10.889 11.245 10.883 11.585 10.698 11.407 10.823 10.9 10.598 11.506 11.426 10.795 11.059 11.207 13.385 11.049 11.86 12.922 12.678 11.197 11.842 10.854 11.064 11.181 11.093 12.137 12.88 10.986 10.877 12.425 12.881 11.629 11.917 11.078 11.331 10.792 10.885 11.071 10.801 11.535 11.949 11.493 10.807 11.341 11.064 11.285 11.744 11.183 11.444 11.123 10.704 10.693 688.4906140_MZ Phosphatidylcholine (14:1(9Z)/15:0) Un 1.0 None None None None PC(14:1(9Z)/15:0) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(14:1(9Z)/15:0), in particular, consists of one chain of myristoleic acid at the C-1 position and one chain of pentadecanoic acid at the C-2 position. The myristoleic acid moiety is derived from milk fats, while the pentadecanoic acid moiety is derived from dairy products and milk fat. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. C37H72NO8P None None None 11.867 10.804 10.958 10.672 10.746 11.993 11.6 10.7 11.57 11.059 11.087 11.571 10.979 10.911 10.449 10.846 10.96 11.014 11.763 11.033 10.941 11.144 11.971 10.847 11.508 10.81 10.589 10.61 11.016 10.815 11.164 11.429 11.32 11.575 11.038 11.95 11.24 11.189 10.95 10.723 12.307 11.579 11.118 10.62 10.573 11.056 11.54 10.966 10.766 11.08 10.664 10.955 12.204 11.154 11.072 11.147 11.421 11.271 11.267 11.518 10.376 10.606 10.923 11.361 10.469 12.023 10.956 10.454 10.997 11.266 11.55 11.432 11.373 12.404 10.588 11.26 10.933 12.24 11.272 11.127 10.729 10.657 11.177 11.493 12.141 10.958 10.94 11.183 11.872 11.232 11.089 11.517 11.33 10.922 11.215 11.426 11.836 11.749 11.361 11.218 10.536 11.465 11.296 11.366 11.781 11.911 11.311 11.245 11.87 11.439 10.633 10.676 11.281 10.661 10.607 10.943 11.565 11.094 12.014 10.559 11.851 11.738 11.58 10.821 11.473 10.099 10.444 13.163 11.436 11.704 11.48 10.815 12.059 11.036 11.139 11.359 10.821 11.02 11.23 11.968 11.099 10.806 11.371 10.308 12.006 11.699 10.322 11.025 11.151 11.569 10.608 10.744 11.157 10.952 11.635 11.315 10.904 10.622 11.444 11.562 11.551 10.484 10.719 10.715 10.771 11.348 10.59 11.716 12.102 10.906 11.294 10.778 10.693 12.088 10.587 10.877 10.918 10.697 10.605 11.116 11.088 11.446 11.054 11.487 10.865 11.022 11.331 10.649 10.828 10.993 11.338 11.326 10.229 11.159 11.207 10.932 11.545 10.81 11.187 11.977 10.76 11.394 11.427 10.792 11.292 11.04 10.847 10.848 11.302 11.878 11.125 10.698 10.838 11.161 11.017 11.376 10.971 10.766 10.948 11.083 10.173 9.711 11.226 10.845 11.146 10.969 10.474 10.513 11.341 12.024 10.96 11.428 11.03 11.882 11.597 11.462 11.807 11.216 10.709 11.298 11.324 10.833 11.286 11.156 11.327 10.962 11.307 10.802 11.391 11.566 11.268 11.274 11.067 10.763 10.632 10.893 11.134 11.762 10.903 11.522 10.968 11.991 11.413 12.246 11.561 11.421 11.073 10.708 10.501 10.693 11.132 10.839 11.687 11.373 11.025 11.513 11.363 10.712 10.96 11.057 11.177 10.694 10.803 11.275 11.125 10.514 11.302 10.671 11.332 11.915 10.743 10.459 10.936 11.056 11.077 10.818 11.769 10.326 10.638 10.889 10.916 10.957 10.952 10.875 10.646 10.645 10.545 11.117 11.292 11.4 10.453 10.863 11.068 11.047 10.848 10.585 10.684 11.543 10.846 10.5 11.457 10.972 11.69 11.308 11.595 12.035 12.028 11.104 11.938 11.268 10.863 10.824 11.982 11.548 11.556 11.604 10.756 11.8 11.424 10.703 11.587 10.935 10.86 10.853 10.14 11.481 11.09 10.669 10.798 11.029 11.506 12.032 11.228 11.003 11.932 11.171 10.827 11.46 11.679 10.37 11.409 11.062 12.179 10.944 10.818 11.055 11.236 11.141 11.574 11.154 11.207 11.541 11.152 10.665 10.844 12.263 11.334 10.804 10.737 10.805 12.245 11.718 11.418 11.226 10.784 11.731 11.453 10.974 11.274 12.1 11.88 12.505 10.339 10.858 11.543 12.002 10.247 10.579 11.234 10.83 11.817 11.156 11.975 11.569 12.375 11.565 11.187 11.211 11.465 10.775 12.227 10.787 11.783 11.064 10.981 11.499 11.135 10.737 10.371 11.28 11.33 11.111 11.303 11.0 11.13 10.471 11.826 11.86 11.515 11.959 11.34 12.424 10.947 11.357 11.364 11.457 11.872 11.741 10.974 11.029 11.165 11.54 11.387 10.989 11.42 11.562 11.264 11.085 11.254 11.931 11.629 11.643 11.249 10.797 10.838 10.926 11.116 10.877 11.009 10.992 10.863 11.49 11.623 11.774 10.52 10.931 10.771 9.962 10.855 11.067 10.487 10.654 11.598 11.529 11.309 10.918 10.901 11.465 11.174 11.052 10.923 12.115 10.856 11.157 11.577 11.731 10.85 12.537 10.795 10.915 11.632 11.835 11.961 11.711 12.102 10.747 11.415 11.619 11.241 11.551 10.988 11.223 11.233 11.306 10.727 11.251 10.606 11.194 11.035 11.319 10.626 10.392 10.476 11.542 11.593 10.867 11.932 11.392 11.06 11.008 10.926 11.909 11.604 10.733 10.684 11.138 11.356 11.218 11.535 11.403 11.29 12.478 11.737 10.758 10.857 10.919 10.477 11.429 11.355 11.846 10.609 11.149 10.984 10.829 11.48 10.322 11.43 11.216 11.568 10.647 11.699 11.327 10.884 11.236 10.824 10.611 10.384 11.545 11.199 11.614 11.319 11.272 11.077 11.162 11.413 10.617 12.55 11.351 11.383 10.896 10.744 12.788 11.354 12.033 11.111 11.08 10.567 10.848 11.146 11.901 11.502 10.564 11.012 10.906 11.635 10.734 11.079 12.03 10.68 11.244 11.237 10.537 10.333 10.274 10.863 10.559 10.636 10.828 11.309 10.543 11.101 11.741 11.067 10.958 10.988 11.536 10.814 11.134 690.5060612_MZ Phosphatidylcholine (14:0/15:0) Un 1.0 None None None None PC(14:0/15:0) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(14:0/15:0), in particular, consists of one chain of myristic acid at the C-1 position and one chain of pentadecanoic acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the pentadecanoic acid moiety is derived from dairy products and milk fat. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. C37H74NO8P None None None 11.096 10.367 10.584 10.107 10.031 11.112 10.989 10.246 10.763 10.624 10.592 10.884 10.673 10.357 10.107 10.476 10.563 10.592 10.823 10.328 10.788 10.75 10.999 10.58 10.739 10.311 10.424 10.538 10.852 10.292 10.629 10.872 10.571 10.712 10.532 10.934 10.645 10.96 10.514 10.427 11.563 10.962 10.495 10.489 10.122 10.63 10.583 10.664 10.593 10.494 10.415 10.642 11.154 10.653 10.597 10.598 10.603 10.655 10.468 10.802 10.11 10.008 10.847 10.869 10.01 11.414 10.527 10.153 10.743 10.557 10.915 10.854 11.058 11.278 10.896 10.546 10.599 11.483 10.63 10.714 10.28 10.483 10.843 10.954 10.958 10.554 10.499 10.828 10.908 11.027 10.787 10.932 10.745 10.724 10.545 10.692 11.025 11.076 10.677 10.697 10.011 11.097 10.518 10.539 10.938 10.96 10.793 10.722 10.945 10.686 10.173 10.282 10.809 10.426 10.396 10.361 11.613 10.569 11.059 10.276 10.954 10.788 10.946 10.57 10.736 9.894 10.052 12.481 11.197 11.189 10.82 10.385 11.386 10.602 10.523 10.841 10.49 10.703 10.38 11.328 10.412 10.317 10.739 10.068 11.032 11.045 10.155 10.719 10.686 10.914 10.238 10.539 10.461 10.415 11.166 11.084 10.617 10.399 10.908 10.788 10.625 10.406 10.057 10.208 10.658 11.069 10.483 11.151 11.338 10.482 10.774 10.289 10.308 11.063 10.549 10.426 10.903 10.887 10.245 10.693 10.712 11.208 10.719 11.232 10.573 10.547 10.914 10.431 10.433 10.647 11.005 10.698 10.045 10.601 10.539 10.686 11.102 10.582 10.758 11.2 10.564 10.759 10.643 10.633 10.536 10.565 10.634 10.332 10.632 10.973 10.907 10.358 10.543 10.91 10.556 10.657 10.696 11.119 10.541 10.503 10.075 9.689 10.944 10.432 10.48 10.628 10.281 10.118 11.038 11.438 10.442 10.721 10.558 11.512 11.181 11.34 11.137 11.001 10.253 10.599 10.871 10.481 10.573 10.437 10.462 10.585 10.624 10.11 10.555 10.751 10.577 10.768 10.811 10.113 10.221 11.012 10.739 11.496 10.68 10.916 10.763 11.27 10.511 11.514 11.021 10.612 10.717 10.427 9.874 10.439 10.678 10.52 10.764 10.682 10.72 10.871 11.133 10.315 10.531 10.637 10.845 10.315 10.377 10.641 10.502 10.073 10.816 10.467 10.732 11.243 10.586 10.237 10.228 10.367 10.386 10.585 11.308 10.075 10.289 10.532 10.85 10.419 10.349 10.557 10.244 9.885 10.054 10.497 10.787 10.751 10.159 10.223 10.72 10.488 10.208 10.442 10.249 10.734 10.308 10.237 10.718 10.397 10.945 10.924 11.18 11.186 11.25 10.316 10.913 10.454 10.436 10.543 11.478 11.102 10.742 10.84 10.617 11.744 10.895 10.488 11.116 10.583 10.678 10.563 9.943 10.917 10.77 10.279 10.434 10.45 11.001 11.29 10.813 10.729 11.588 10.803 10.353 10.816 11.145 9.968 10.786 10.264 11.253 10.501 10.576 10.659 10.847 11.379 10.598 10.567 11.38 10.684 10.6 10.362 10.624 12.012 10.838 10.869 10.502 10.726 11.286 11.573 10.621 10.628 10.444 11.415 10.717 10.192 10.768 11.307 11.101 11.463 10.097 10.323 10.865 11.125 10.322 10.267 10.406 10.264 10.708 10.56 11.306 10.822 11.313 10.499 10.929 10.643 10.491 10.616 12.313 10.877 11.349 10.662 10.309 10.81 10.556 10.305 10.177 10.688 10.592 11.277 11.226 10.726 10.412 9.933 10.999 11.062 11.041 10.714 10.779 11.656 10.361 10.713 10.67 10.875 11.237 10.626 10.365 10.534 10.745 10.921 10.942 10.972 10.965 10.945 10.772 10.795 10.989 10.992 10.65 11.162 10.565 10.396 10.812 11.392 10.246 10.498 10.422 10.547 10.492 10.816 11.524 11.195 10.666 10.705 10.413 9.821 10.431 10.931 10.007 10.462 10.791 10.726 10.515 10.531 10.334 10.814 10.87 10.885 10.805 11.353 10.314 10.612 10.567 10.683 10.436 11.561 10.455 10.367 10.811 11.077 11.118 11.198 10.945 10.654 10.62 10.562 10.474 10.662 10.387 10.328 10.914 10.647 10.159 10.665 10.307 10.406 10.575 10.801 10.432 10.117 10.304 10.708 10.602 10.531 10.916 10.63 10.553 10.493 10.253 11.378 10.874 10.384 10.392 10.541 10.673 10.521 11.103 10.466 10.399 12.691 11.234 10.459 10.389 10.517 10.31 10.674 10.96 10.796 10.345 10.246 10.479 10.361 10.76 10.405 10.731 10.684 10.957 10.238 10.925 10.587 10.406 10.774 10.378 10.445 10.399 10.7 10.461 11.055 10.551 11.024 10.965 10.525 10.955 10.253 12.185 10.565 10.495 10.448 10.404 11.459 10.65 11.259 10.462 10.513 10.365 10.351 10.894 10.785 10.594 10.038 10.357 10.323 10.609 10.448 10.468 10.922 10.14 10.739 10.661 10.47 9.835 10.237 10.575 10.312 10.376 10.613 10.766 10.206 10.577 10.926 10.529 10.889 10.34 11.352 10.596 10.407 721.5641629_MZ Sphingomyelin with formula C39H79N2O6P Un 1.0 None None None None Sphingomyelin (d18:0/16:1(9Z)) or SM(d18:0/16:1(9Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C39H79N2O6P None None None 10.969 10.453 10.401 10.36 10.244 11.274 11.279 10.436 10.956 10.801 10.811 10.838 10.857 10.861 10.283 10.566 10.663 10.273 10.506 10.437 10.86 10.859 10.901 10.327 11.07 10.498 10.655 10.316 10.733 10.392 10.412 10.686 10.66 10.449 10.749 10.923 10.976 10.854 10.747 10.534 11.479 11.006 10.72 10.267 10.253 10.887 11.091 10.398 10.376 10.62 10.368 10.665 10.515 10.504 10.661 10.912 10.805 11.044 10.999 10.954 10.392 10.262 11.056 10.721 10.226 11.155 10.514 10.381 10.918 10.996 11.338 10.645 10.562 11.106 10.453 10.763 10.686 10.943 10.535 10.332 10.636 10.326 10.749 10.913 10.743 10.822 10.519 10.839 10.913 10.621 10.424 10.531 10.484 10.424 10.227 10.987 11.212 11.165 10.984 10.913 10.168 11.09 10.469 10.624 11.077 11.116 11.013 10.721 11.121 10.929 10.465 10.35 10.608 10.322 10.337 10.194 11.225 10.888 11.326 10.801 11.227 10.939 11.115 10.449 10.875 9.434 10.001 11.422 10.709 10.608 10.666 10.537 11.233 10.849 10.55 10.77 10.744 10.789 10.635 10.97 10.559 10.566 10.871 10.257 10.724 11.032 10.268 10.476 10.958 10.521 10.07 10.362 11.032 10.719 11.271 11.049 11.175 10.688 10.94 10.889 10.859 10.406 10.209 10.339 11.035 10.84 10.667 11.07 11.259 10.74 10.681 10.675 10.253 11.018 10.444 10.485 10.777 10.845 10.317 10.85 10.7 11.13 10.823 10.961 10.672 10.486 10.76 10.639 10.526 10.642 10.838 10.709 9.999 10.484 10.297 10.473 10.964 10.472 10.445 10.908 10.577 10.869 10.937 10.949 10.552 10.409 10.6 10.788 10.944 10.786 10.767 10.505 10.401 10.369 10.575 10.666 10.385 10.858 10.633 10.8 9.784 9.599 10.629 10.582 10.734 10.68 10.379 10.609 11.035 11.311 10.6 10.983 10.657 11.389 11.083 10.997 11.115 11.08 10.761 10.416 10.756 10.624 10.502 10.403 10.605 10.747 10.71 10.297 10.688 10.996 10.95 10.889 10.83 10.757 10.494 10.82 10.399 11.108 10.459 10.814 10.53 10.734 10.611 11.397 11.092 10.828 10.784 10.444 10.265 10.423 10.805 10.701 10.812 10.678 10.836 10.941 10.879 10.579 10.593 10.913 10.856 10.579 10.294 10.626 10.613 10.423 11.084 10.611 10.942 11.316 10.719 10.393 9.993 10.385 10.261 10.782 11.449 10.225 10.435 10.732 10.812 10.479 10.531 10.447 10.662 10.073 10.523 10.372 10.846 10.553 10.353 10.709 10.766 10.596 10.34 10.592 10.472 10.888 10.493 10.511 10.784 10.794 10.888 11.083 11.183 11.12 10.946 10.811 10.991 10.722 10.843 10.372 11.406 11.111 10.789 10.303 10.929 12.339 10.748 10.606 10.94 10.771 10.591 10.449 9.902 11.102 10.895 10.543 10.363 10.388 10.647 10.898 10.838 10.608 11.753 11.06 10.623 11.038 11.245 9.986 10.589 10.239 10.873 10.465 10.897 10.904 10.529 11.462 11.113 10.676 11.022 10.729 10.653 10.441 10.488 11.663 10.716 10.915 10.338 10.472 10.813 11.52 10.962 10.623 10.158 11.306 10.461 10.254 10.878 11.028 10.893 11.279 10.306 10.177 11.245 11.357 10.43 10.356 10.87 10.508 12.254 10.729 11.153 10.796 11.432 10.819 10.855 10.97 10.942 10.567 11.614 10.647 10.908 10.454 10.693 11.031 11.016 10.554 10.201 11.015 11.108 11.062 11.073 10.436 10.317 10.24 11.069 11.079 10.913 10.661 11.002 11.562 10.502 10.98 10.928 11.012 11.213 10.517 10.634 10.776 10.94 10.532 11.029 11.134 10.989 11.297 11.258 10.566 10.462 10.903 10.819 11.065 10.82 10.661 10.733 11.092 10.617 10.359 10.293 10.378 10.802 11.172 11.3 11.096 10.41 10.199 10.984 9.476 10.357 10.951 10.401 10.639 11.154 11.001 10.752 10.647 10.609 10.77 10.273 10.637 10.829 11.209 10.67 10.518 10.888 11.004 10.587 11.258 10.783 10.706 10.493 11.19 11.0 11.256 10.859 10.531 10.873 11.056 10.935 11.074 10.445 10.504 10.796 10.727 10.65 10.758 10.676 10.221 11.057 10.77 10.527 10.216 10.416 10.928 11.031 10.683 10.961 10.428 10.874 10.373 10.351 10.957 10.727 10.776 10.598 10.454 10.771 10.943 11.118 10.618 10.338 11.771 10.794 10.8 10.415 10.571 10.291 10.804 10.782 10.857 10.77 10.562 10.863 10.576 10.659 10.518 10.616 10.654 11.059 10.352 10.881 10.545 10.86 10.99 10.445 10.636 10.263 10.753 10.678 11.081 10.551 11.066 11.064 10.52 10.928 10.277 11.891 10.42 10.515 10.771 10.329 11.161 10.513 11.127 10.875 10.375 10.614 10.447 10.839 10.464 10.806 10.274 10.509 10.206 10.48 10.64 10.56 10.948 10.27 10.764 10.376 10.549 10.267 10.405 10.392 10.482 10.714 10.494 11.014 10.609 10.765 10.512 10.425 10.65 10.257 10.939 11.103 10.822 702.5087000_MZ PC(14:0/16:1(9Z)) Un 1.0 None None None None PC(14:0/16:1(9Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(14:0/16:1(9Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of palmitoleic acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the palmitoleic acid moiety is derived from animal fats and vegetable oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. C38H74NO8P None None None 10.98 11.056 10.752 10.628 10.615 12.143 11.837 10.885 11.482 10.745 10.855 11.405 10.847 10.862 10.397 10.76 10.674 10.954 11.153 10.733 10.943 11.221 11.745 10.754 11.373 10.502 10.585 10.305 10.838 10.703 10.527 10.803 10.791 10.882 10.796 11.723 11.235 10.577 10.638 10.784 11.903 11.602 10.95 10.937 10.419 10.822 11.349 10.529 10.393 10.576 10.545 10.977 11.209 10.393 10.92 11.146 11.179 11.343 11.343 11.424 10.267 10.294 11.018 10.994 10.642 12.04 10.783 10.429 10.891 11.233 11.526 11.131 10.928 11.824 10.988 11.326 10.572 11.496 11.155 10.681 11.044 10.634 11.126 11.158 11.469 11.058 10.664 11.001 12.235 11.337 10.589 10.935 10.967 10.723 10.692 11.032 11.339 11.359 11.097 11.479 10.262 11.229 11.28 11.047 11.291 11.763 11.312 11.595 11.8 11.236 10.36 10.316 11.025 10.729 10.75 10.783 11.312 11.648 12.063 10.476 11.785 11.448 11.794 10.918 11.235 9.985 10.268 13.308 11.24 11.41 11.036 10.486 11.573 11.143 11.669 11.099 11.288 11.97 10.958 11.88 10.846 10.836 11.14 10.336 11.171 11.349 10.09 10.597 11.156 11.266 11.09 10.759 10.934 10.994 11.578 11.238 10.922 10.927 11.415 11.347 11.491 10.411 10.41 10.751 11.195 11.065 10.553 11.548 11.877 10.715 11.063 10.879 10.839 12.168 10.258 10.784 10.84 10.455 10.703 11.479 11.321 11.231 10.978 11.528 10.906 10.584 11.137 10.558 11.091 10.926 11.132 11.23 10.237 10.733 10.922 10.654 11.291 10.362 11.028 11.592 10.817 11.437 11.191 10.802 11.016 10.911 10.905 10.747 11.243 11.383 11.019 10.916 10.931 10.874 10.76 10.962 10.654 11.123 10.923 10.98 10.292 9.865 10.724 10.866 11.145 10.916 11.325 11.497 11.191 11.935 10.979 12.27 10.862 11.8 11.387 11.656 11.345 11.034 10.576 10.711 10.852 10.575 10.757 10.652 11.535 10.946 11.049 10.774 11.26 11.224 10.937 11.392 10.852 10.582 10.592 10.851 10.556 11.618 10.752 11.115 10.582 11.445 10.994 11.799 11.704 11.281 10.998 10.628 10.523 10.425 10.848 10.826 11.967 10.963 10.705 11.424 11.411 10.584 11.006 11.051 11.096 10.752 10.593 10.856 10.812 10.741 11.363 10.546 11.029 11.694 10.58 10.413 10.662 11.01 10.808 10.807 11.945 10.267 10.418 10.844 11.297 11.506 11.633 10.662 10.373 10.373 10.406 10.726 10.965 10.991 10.496 10.562 11.457 11.078 10.723 10.721 10.877 11.193 11.289 10.588 11.774 11.26 11.589 10.975 11.133 11.425 11.22 10.828 11.6 10.983 10.544 10.785 12.128 11.487 10.94 10.944 10.571 11.878 11.142 10.694 11.581 10.846 10.878 10.901 10.274 11.506 11.234 10.539 10.708 10.991 10.691 11.222 10.923 11.28 11.509 11.12 10.712 11.199 11.432 10.359 10.894 10.869 11.408 10.294 10.825 11.184 10.751 11.31 11.326 11.096 11.462 11.271 10.75 10.663 10.757 11.978 11.055 10.77 10.495 10.211 11.501 11.936 11.151 10.883 11.091 12.158 11.122 10.81 10.874 11.345 11.445 11.904 10.381 11.183 11.483 11.712 10.481 10.795 11.017 10.805 11.582 11.253 11.507 11.276 11.871 11.387 10.957 11.023 11.248 10.363 11.514 10.759 11.268 10.901 10.69 11.094 11.183 10.723 10.04 11.228 11.165 11.227 11.16 10.922 10.77 10.432 11.162 11.302 11.301 11.462 11.141 11.97 10.982 11.415 11.296 11.346 11.587 10.909 10.831 10.904 11.055 11.11 11.105 11.126 11.137 11.241 11.05 10.917 11.101 11.212 11.078 11.311 11.062 10.694 10.723 10.75 10.992 10.713 10.763 11.126 10.976 11.267 11.411 11.351 10.238 10.304 10.818 9.749 10.824 11.721 10.506 10.885 11.563 11.269 11.178 10.73 10.897 11.064 10.562 11.379 10.997 11.626 10.681 10.815 11.247 11.306 10.885 11.644 10.907 10.976 11.005 11.638 12.033 11.465 11.652 10.906 10.925 11.09 11.026 11.181 10.992 10.839 10.856 11.235 10.796 11.493 10.595 10.441 11.121 11.108 10.451 10.179 10.425 11.234 11.184 10.457 11.374 11.097 10.777 10.602 10.616 11.371 11.033 11.118 10.506 10.816 11.128 11.146 11.461 11.253 10.978 12.398 11.319 10.439 10.562 10.869 10.242 11.266 11.253 11.265 10.474 11.165 11.197 10.492 11.021 10.137 11.115 11.005 11.088 10.643 11.407 11.138 11.085 10.945 10.831 10.637 10.431 11.295 10.758 11.418 10.803 11.049 11.09 10.859 11.355 10.503 12.167 10.792 10.847 11.322 10.641 11.784 10.739 12.106 11.19 10.652 10.367 10.605 10.508 11.354 10.903 10.562 11.081 10.598 10.811 10.627 11.015 11.34 10.324 11.188 10.596 10.434 10.587 10.272 10.598 10.328 10.926 10.85 11.238 10.702 10.935 11.11 10.568 10.833 10.574 11.501 11.11 11.117 702.5438532_MZ PC(15:0/P-16:0) Un 1.0 None None None None C39H78NO7P None None None 10.75 10.514 10.32 10.68 10.305 11.33 11.436 10.107 10.866 10.59 10.534 10.986 10.467 10.764 10.241 10.547 10.468 10.473 10.489 10.384 11.455 10.776 11.053 10.133 10.84 10.149 10.399 10.212 10.511 10.438 10.386 10.853 10.584 10.43 10.611 11.234 10.899 11.619 10.577 10.413 11.391 10.93 10.742 10.331 9.918 10.544 10.786 10.227 10.214 10.466 10.455 10.751 10.869 10.439 10.625 10.748 10.694 10.74 10.722 10.804 10.426 9.986 12.49 10.583 10.494 11.151 10.2 10.142 10.699 10.85 11.275 10.637 10.668 11.481 10.645 10.753 10.47 11.321 10.556 10.272 10.376 10.172 10.408 10.698 10.934 10.728 10.413 10.663 10.971 10.836 10.299 10.557 10.576 10.644 10.54 10.717 11.127 10.971 10.836 10.77 9.912 11.04 10.538 10.289 10.823 10.979 10.994 10.558 10.835 10.534 10.431 10.38 10.697 10.323 10.471 10.252 11.093 10.913 11.134 10.734 11.086 10.898 11.014 10.474 10.636 10.127 10.473 11.808 10.944 10.516 10.661 10.296 10.915 10.655 10.567 10.503 10.499 10.912 10.909 10.965 10.309 10.507 11.046 10.182 10.751 11.033 10.339 10.309 10.706 10.516 10.299 10.692 10.785 10.524 11.092 10.861 10.896 10.486 10.751 10.855 10.988 10.528 10.221 10.089 10.931 10.701 10.199 10.94 11.224 10.354 10.68 10.536 10.451 11.065 10.056 10.635 10.325 10.603 10.332 10.673 10.529 11.175 10.664 11.001 10.515 10.32 10.702 10.505 10.63 10.528 10.781 10.681 9.976 10.803 10.499 10.528 10.853 10.222 10.475 10.96 10.622 10.79 11.063 10.743 10.802 10.6 10.524 10.61 10.693 10.817 10.57 10.573 10.385 10.548 10.385 10.556 10.467 11.058 10.518 10.444 9.958 9.605 10.776 10.633 10.635 10.617 10.493 10.454 10.793 11.388 10.285 11.111 10.566 11.722 11.154 12.147 11.155 10.983 10.786 10.585 10.581 10.589 10.567 10.279 10.45 10.774 11.043 10.187 10.521 11.091 10.565 10.956 10.708 10.683 10.478 10.603 10.316 11.055 10.495 10.62 10.254 10.977 10.988 11.341 10.806 10.916 10.563 10.471 10.457 10.41 10.73 10.316 10.94 10.344 10.695 10.976 11.149 10.592 10.634 10.599 10.538 10.42 10.098 10.506 10.585 10.255 11.004 10.534 10.967 11.24 10.597 10.202 10.452 10.724 10.443 10.77 11.604 9.883 9.998 10.542 10.811 10.581 10.553 10.339 10.513 9.928 10.27 10.487 10.581 10.718 10.401 10.481 10.738 10.53 10.349 10.478 10.655 10.787 10.512 9.991 10.805 10.629 11.779 11.019 11.019 11.097 10.945 10.799 11.003 10.119 10.32 10.172 11.289 10.952 10.992 10.416 10.573 12.146 10.832 10.417 11.056 10.555 10.433 10.432 9.782 11.194 10.765 9.946 10.5 10.748 10.749 10.832 10.599 10.98 11.327 10.905 10.392 10.702 11.249 9.921 10.485 10.452 11.062 10.379 10.707 10.742 10.565 11.997 11.051 10.634 11.123 10.666 10.67 10.284 10.485 11.58 10.735 10.49 10.259 10.387 11.02 11.343 10.511 10.447 10.384 11.289 10.394 10.412 10.569 11.122 10.929 11.381 10.366 10.506 10.99 11.328 10.338 10.319 10.709 10.403 10.884 10.851 10.971 10.873 11.371 10.948 10.856 10.809 10.77 10.407 11.901 10.617 10.752 10.473 10.465 10.768 10.929 10.683 9.877 10.802 10.872 10.981 10.982 10.72 10.221 10.11 10.942 10.989 10.841 10.727 10.835 11.586 10.397 10.923 10.595 10.829 11.259 10.405 10.465 10.66 10.522 10.683 10.762 10.933 10.8 10.981 10.813 10.749 10.416 10.915 10.755 10.977 10.465 10.48 10.575 10.805 10.741 10.114 10.338 10.306 10.561 10.932 10.93 10.619 10.248 10.423 10.671 9.844 10.772 10.77 10.409 10.729 10.934 11.116 10.834 10.512 10.596 10.765 10.359 10.632 10.632 11.169 10.482 10.803 10.859 10.915 10.465 11.326 10.612 10.629 10.605 11.008 10.99 11.144 11.071 10.774 10.843 10.823 10.851 10.912 10.466 10.332 10.329 10.71 10.475 10.692 10.324 10.316 10.916 10.844 10.454 10.089 10.532 10.783 11.048 10.645 10.972 10.405 10.679 10.365 10.191 11.094 10.553 10.77 10.332 10.704 10.796 10.84 11.126 10.679 10.408 12.41 11.064 10.845 10.543 10.465 9.951 10.917 11.119 10.806 10.557 10.552 10.623 10.364 10.685 10.119 10.489 10.258 10.76 10.126 11.018 10.609 10.735 10.829 10.247 10.332 9.93 10.712 10.544 10.829 10.433 10.809 10.807 10.655 10.822 10.165 11.902 10.442 10.113 10.58 10.363 11.092 10.459 11.319 10.741 10.43 10.414 10.391 10.374 10.771 11.057 10.591 10.697 10.51 10.483 10.415 10.575 10.823 10.432 10.79 10.379 10.433 10.332 10.106 10.138 10.336 10.758 10.578 10.944 10.487 10.6 10.758 10.29 10.512 10.195 11.002 10.981 10.423 712.4892099_MZ Phosphatidylethanolamine (14:0/20:3(5Z,8Z,11Z)) Un 1.0 None None None None PE(14:0/20:3(5Z,8Z,11Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(14:0/20:3(5Z,8Z,11Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of mead acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the mead acid moiety is derived from fish oils, liver and kidney. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. C39H72NO8P None None None 13.839 12.473 12.332 12.307 12.702 13.865 13.648 11.796 13.047 12.434 12.417 12.874 12.501 11.926 12.02 12.869 12.715 13.205 14.058 12.315 12.233 12.398 14.324 12.222 12.785 11.565 12.322 11.769 12.387 12.259 12.455 12.975 13.792 13.416 11.788 13.906 13.054 11.759 12.514 12.054 13.949 13.627 13.044 12.147 11.844 12.216 14.33 12.405 12.047 12.748 12.133 12.288 13.904 12.432 12.446 13.032 13.031 13.382 12.717 12.833 11.465 12.293 12.682 12.693 11.829 14.54 13.53 11.947 12.019 13.254 12.974 13.032 13.882 14.456 12.101 13.434 12.805 14.517 12.712 12.763 12.586 11.946 12.9 14.072 14.97 12.809 12.034 13.114 14.253 13.159 12.618 13.275 13.545 13.212 12.762 13.438 14.221 13.804 13.14 13.152 11.99 12.223 12.964 13.002 13.434 13.626 12.578 12.662 13.458 13.5 11.965 12.345 14.329 12.66 12.678 13.466 13.73 12.784 14.693 11.533 13.915 13.82 12.973 12.298 13.218 11.376 11.898 14.25 13.471 14.695 14.046 12.129 14.081 12.587 12.725 12.673 12.334 12.785 12.977 14.595 12.096 12.299 13.744 12.102 14.254 13.874 11.986 11.633 13.793 14.423 13.156 12.627 12.738 12.451 13.397 13.182 11.714 11.963 14.191 13.79 13.129 11.929 12.184 12.072 12.405 13.126 12.396 14.349 14.464 11.726 12.454 12.142 12.048 14.042 11.434 13.031 12.146 11.948 11.828 12.677 12.424 13.039 12.941 13.057 12.676 12.87 13.579 11.995 12.565 12.163 12.523 12.863 12.122 13.121 13.809 12.895 13.414 12.243 12.55 13.714 11.58 13.503 13.408 11.857 13.195 12.951 12.311 12.379 13.113 13.945 12.803 12.071 12.75 12.535 12.428 13.715 12.858 11.906 12.493 12.508 11.518 10.724 13.018 12.9 14.058 12.001 11.478 11.563 12.579 13.644 13.04 13.289 12.664 14.018 12.902 12.839 14.189 12.628 12.631 12.472 13.521 12.733 13.909 13.371 13.756 12.711 13.009 12.209 13.363 13.392 13.131 12.833 12.259 11.83 12.001 11.417 12.448 13.978 13.383 13.657 12.779 14.364 13.546 14.161 13.104 13.252 13.188 12.84 12.224 11.714 13.149 11.854 15.024 13.751 12.432 14.271 12.677 11.839 12.61 12.432 12.644 11.78 12.265 13.296 12.956 11.595 12.334 11.621 13.013 13.84 12.148 11.759 12.785 13.119 13.191 12.424 13.28 11.463 12.538 12.271 13.828 13.516 13.722 12.524 11.933 11.819 11.9 12.554 12.7 13.959 12.248 12.058 13.311 12.568 12.135 11.747 11.752 13.386 12.222 11.486 12.747 12.363 13.704 13.62 13.872 14.236 13.801 12.931 13.865 12.788 12.31 12.511 13.825 13.159 13.012 12.759 12.179 13.21 13.415 11.746 13.326 12.884 12.609 13.079 11.093 12.981 12.445 12.384 12.671 13.246 12.695 13.184 12.95 12.132 13.372 11.881 12.172 13.444 14.131 12.691 13.761 13.464 14.579 12.419 11.756 12.784 13.224 12.468 13.557 12.628 11.95 13.201 12.191 11.886 11.672 14.296 13.717 11.827 11.971 12.231 14.884 13.427 13.028 12.544 12.133 13.967 13.575 13.332 12.969 14.156 14.273 14.754 10.898 12.139 13.686 13.693 11.179 11.843 12.633 12.347 13.479 12.415 13.792 13.522 14.219 13.55 12.833 12.97 13.33 11.552 13.736 12.936 13.93 12.515 12.519 13.122 13.15 12.037 11.938 13.324 13.144 12.816 12.965 13.374 13.61 12.286 14.077 14.072 13.369 14.539 12.442 13.713 12.748 13.058 13.124 13.048 13.536 12.647 12.383 12.413 12.522 14.045 12.993 12.85 14.406 12.693 12.293 12.096 12.836 14.343 14.149 14.079 12.731 12.4 12.89 12.796 13.359 12.923 12.898 12.534 12.079 13.193 13.102 13.248 11.584 11.748 11.989 12.003 13.362 12.633 11.56 12.024 13.69 13.184 13.016 12.242 12.943 13.695 13.048 13.152 12.019 14.173 12.097 12.591 13.473 13.62 12.656 14.708 12.262 11.824 13.843 14.374 14.595 13.889 14.376 11.894 13.154 13.364 13.197 13.27 13.451 13.776 13.097 14.371 12.21 12.768 11.477 12.344 12.384 12.771 11.643 11.763 11.994 13.868 13.66 12.126 14.325 13.601 12.841 12.82 12.4 14.078 13.968 11.819 11.28 12.668 12.742 12.852 12.604 12.731 12.5 15.271 13.654 11.785 12.218 12.883 11.631 13.137 13.159 13.433 11.797 13.068 12.275 12.863 13.762 11.625 13.875 13.494 13.686 13.234 13.982 13.64 12.418 12.932 11.676 12.064 11.78 13.101 13.009 13.403 13.758 12.695 12.811 12.394 13.56 11.377 14.22 13.171 12.788 12.601 11.694 15.014 12.921 13.767 12.357 13.387 12.308 11.926 10.966 13.954 13.533 11.671 12.551 12.73 13.583 12.226 12.606 13.873 12.289 12.624 12.695 11.441 11.438 11.682 12.422 12.192 11.415 11.887 12.452 11.11 12.358 13.837 12.838 12.43 13.555 13.462 12.14 12.035 714.5069361_MZ Phosphatidylethanolamine (14:0/20:2(11Z,14Z)) Un 1.0 None None None None PE(14:0/20:2(11Z,14Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(14:0/20:2(11Z,14Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of eicosadienoic acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the eicosadienoic acid moiety is derived from fish oils and liver. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. C39H74NO8P None None None 15.845 14.939 14.429 14.638 14.978 16.243 16.172 13.362 15.686 15.546 14.718 14.984 14.425 14.127 13.859 15.233 15.214 16.246 16.831 14.86 15.026 14.635 16.573 14.619 15.681 13.93 14.391 13.86 14.585 14.578 14.97 15.524 16.194 15.478 13.668 16.319 14.907 14.423 15.022 14.516 16.889 15.918 14.869 14.356 13.722 14.514 16.435 14.84 14.389 14.803 14.648 14.659 16.404 15.034 14.95 15.909 15.477 15.227 14.685 14.733 13.699 13.96 14.746 14.91 14.186 17.193 15.515 14.309 14.206 15.473 15.555 15.615 16.188 17.287 14.746 16.123 15.339 17.401 15.5 15.47 15.052 14.364 15.412 16.642 17.711 15.52 14.713 15.915 16.733 15.456 14.87 15.878 16.039 15.358 14.709 16.365 16.647 16.107 15.501 15.567 13.963 14.801 14.906 15.408 16.17 15.601 14.54 15.1 15.67 15.696 14.195 14.801 16.937 15.019 14.639 15.444 16.567 16.092 17.346 13.743 16.567 16.522 15.403 15.045 15.522 13.604 14.167 16.233 16.008 17.608 16.73 14.505 17.07 15.054 15.296 15.582 14.091 15.012 15.392 17.015 13.811 14.158 16.311 14.392 16.914 16.615 13.754 14.043 16.129 16.965 15.464 15.031 14.539 14.36 16.316 15.591 14.613 14.146 16.609 16.932 15.744 14.473 14.263 14.123 14.934 15.716 14.822 16.875 17.304 13.635 15.186 14.273 14.328 16.148 14.219 15.717 14.031 14.468 14.447 15.449 15.042 15.698 15.419 15.52 15.056 15.346 15.862 14.215 15.281 14.74 14.389 15.157 14.424 15.44 16.217 15.395 16.27 14.826 15.304 16.706 13.814 15.776 15.653 14.327 15.537 15.023 14.525 14.522 15.489 16.153 15.091 14.261 15.135 14.71 15.104 16.159 15.41 14.898 14.382 14.627 13.524 12.521 15.659 15.06 16.27 14.62 13.286 13.546 15.885 17.027 15.91 16.802 15.322 17.129 15.367 15.609 17.06 15.134 14.838 15.075 16.062 14.486 16.351 15.44 16.29 14.848 16.217 14.556 15.439 16.112 15.378 15.26 14.547 14.024 13.534 13.464 14.763 17.024 16.137 16.701 15.58 16.893 15.271 17.421 15.841 15.842 15.086 15.211 14.289 14.04 15.995 13.674 16.775 15.982 14.851 17.014 14.71 13.228 14.907 15.011 15.404 14.241 14.848 16.172 15.89 13.668 14.564 14.185 15.754 16.777 14.314 13.818 15.187 15.658 15.324 14.606 16.619 13.279 14.797 14.69 16.229 16.109 16.113 14.409 14.132 14.271 14.278 14.82 15.239 16.363 14.137 14.284 15.942 15.215 14.716 14.128 14.022 16.023 14.678 13.673 15.352 14.594 16.4 16.62 16.873 16.906 16.58 14.553 16.489 15.329 14.825 14.548 16.659 15.875 15.502 15.055 14.127 16.333 15.583 14.08 15.751 15.727 15.112 15.75 13.153 15.73 15.31 15.068 15.161 15.238 15.015 15.497 15.231 14.847 16.226 14.358 14.6 16.228 16.216 15.351 16.55 15.567 17.171 14.879 13.89 15.201 15.726 15.596 16.614 15.098 14.283 15.752 14.563 13.867 13.22 17.268 16.04 13.618 13.816 14.492 17.172 16.393 14.911 15.226 14.598 16.905 15.719 15.445 15.22 16.688 16.842 17.465 13.015 14.296 16.416 16.479 13.349 14.269 15.177 14.823 16.164 14.595 16.621 15.919 16.984 16.119 15.366 15.704 16.013 13.571 16.676 15.362 16.7 14.934 14.867 15.235 15.591 14.272 14.175 15.788 15.637 15.645 15.512 15.855 16.227 14.38 16.962 17.018 16.283 17.197 14.747 16.618 14.97 15.846 15.865 15.302 16.307 14.921 14.142 14.853 14.802 16.75 16.193 16.031 17.253 15.288 15.215 14.017 15.1 17.121 16.389 16.835 15.402 14.773 15.445 15.682 15.605 15.581 15.356 14.694 14.599 16.015 15.689 15.807 14.694 13.891 13.907 13.99 15.637 15.216 13.539 14.632 16.212 15.656 15.336 14.463 14.815 16.071 15.283 15.406 14.396 16.787 14.381 14.324 15.897 16.046 14.746 17.136 14.614 14.025 16.238 17.062 16.645 16.178 16.821 15.137 15.248 16.253 15.333 15.834 15.586 16.19 16.017 16.755 15.142 15.096 13.229 14.211 14.654 15.255 14.002 14.016 14.479 16.199 16.059 14.258 16.957 15.898 15.24 15.022 14.51 16.734 16.738 13.887 13.338 14.918 15.206 14.574 14.517 14.971 14.303 18.355 16.35 13.668 14.226 15.934 14.262 15.519 15.746 16.036 13.919 15.042 14.863 15.195 16.288 14.28 16.593 15.996 15.953 16.035 16.708 16.297 14.93 15.117 14.209 14.255 14.141 16.259 15.902 16.472 15.999 15.295 15.07 14.902 16.416 13.513 17.261 15.742 15.091 14.41 13.432 17.499 15.167 15.611 14.329 16.394 14.857 14.246 12.583 16.012 15.873 13.431 14.179 15.274 16.136 14.167 14.694 15.804 14.096 15.132 15.111 13.593 13.625 13.684 14.867 14.589 13.568 14.13 14.805 13.268 14.407 16.116 14.904 15.272 15.784 16.126 14.613 14.295 754.4849152_MZ Phosphatidylethanolamine (14:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) Un 1.0 None None None None PE(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the docosahexaenoic acid moiety is derived from fish oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. C41H70NO8P None None None 11.778 11.123 11.025 10.978 11.277 12.407 11.747 10.999 11.768 11.209 11.135 11.443 11.365 11.16 10.94 11.333 11.401 11.605 12.383 11.235 11.114 11.105 12.254 11.228 11.734 10.846 11.359 10.87 11.426 11.009 11.376 11.717 12.184 11.827 11.15 12.505 11.62 10.814 11.189 10.972 12.437 12.003 11.396 11.059 11.304 11.272 12.443 11.029 11.353 11.469 11.033 11.64 12.379 11.466 11.317 11.637 11.779 11.763 11.281 11.332 10.88 10.833 11.966 11.588 10.848 12.875 11.952 10.854 11.335 11.622 11.766 11.508 11.942 12.594 11.168 11.742 11.125 12.087 11.191 11.221 11.362 10.942 11.579 12.014 12.607 11.305 11.14 11.442 12.28 11.42 10.916 11.349 11.645 11.703 11.209 11.676 12.155 11.896 11.79 11.717 11.015 11.368 11.521 11.599 12.279 11.867 11.467 11.653 11.893 12.139 11.242 11.051 12.491 11.235 11.202 11.236 11.977 11.429 12.752 10.704 12.321 12.273 11.789 11.124 11.791 10.49 10.768 12.517 12.066 12.308 11.931 11.267 11.997 11.456 11.661 11.485 11.285 11.319 11.27 12.835 10.881 11.04 11.547 10.918 11.934 11.957 10.836 11.15 11.943 12.443 11.561 11.141 11.324 11.143 11.705 11.678 10.967 11.333 12.277 11.676 11.71 10.715 11.044 10.97 11.153 11.521 11.719 12.678 12.791 10.73 11.292 11.179 11.101 12.45 10.754 11.544 11.43 11.014 10.384 11.389 11.115 11.648 11.455 11.63 11.207 11.125 12.439 11.027 11.346 11.422 11.411 11.822 10.66 11.465 11.891 11.407 11.659 11.152 11.196 12.159 10.91 11.769 11.716 11.219 11.605 11.523 11.423 11.346 12.001 12.343 11.699 11.144 11.426 11.144 11.235 11.996 11.593 10.91 11.619 11.396 10.476 9.92 11.275 11.476 12.128 11.155 10.566 10.709 11.759 12.706 11.49 11.8 11.18 12.093 11.77 11.129 12.345 11.586 11.057 11.449 11.725 11.538 11.987 11.555 11.944 11.159 11.693 10.766 11.335 11.854 11.336 11.639 11.32 10.749 10.8 11.559 11.347 12.153 11.257 11.858 11.293 12.445 11.022 12.785 12.182 11.761 11.405 11.503 11.115 10.998 11.504 11.004 12.961 12.164 11.202 12.349 11.617 11.108 11.624 11.481 11.49 10.641 10.875 11.433 11.372 10.645 11.256 10.788 11.534 12.032 10.957 10.667 11.415 11.775 11.763 11.106 12.003 10.853 11.384 11.425 11.599 11.803 11.735 11.314 10.936 10.643 10.72 11.431 11.5 12.051 10.847 10.878 11.677 11.38 10.95 10.883 10.712 11.72 11.287 10.514 11.909 11.246 12.301 11.853 12.115 12.483 12.333 11.39 12.06 11.747 10.812 11.235 12.187 11.484 11.537 11.448 11.236 11.886 11.801 10.97 12.01 11.799 11.455 11.538 10.341 11.769 11.401 10.87 11.316 11.61 11.854 12.193 12.085 11.481 12.36 11.348 11.375 12.324 11.799 10.97 11.783 11.851 12.754 11.029 11.416 11.726 11.686 11.42 11.88 11.55 10.883 11.738 11.352 11.082 10.827 12.375 11.849 11.243 11.013 11.116 12.843 12.003 11.502 11.144 10.918 12.045 11.747 11.694 11.658 12.389 12.187 12.994 10.46 11.106 11.925 12.388 10.515 10.978 11.465 11.423 12.099 11.092 11.885 12.16 12.742 11.901 11.44 11.62 11.816 11.297 11.858 11.583 12.311 11.23 11.214 11.878 11.697 10.983 10.627 11.922 11.796 11.638 11.74 11.926 11.854 11.249 12.24 12.375 11.79 12.675 11.664 12.351 11.562 11.715 11.894 11.92 12.105 11.619 11.267 11.234 11.326 11.976 11.766 11.783 12.012 11.806 11.564 11.283 11.794 12.689 12.432 12.083 11.449 11.493 11.372 11.093 11.643 11.437 11.554 11.251 11.113 11.883 11.708 12.004 11.153 11.057 11.095 10.812 11.487 11.681 10.789 10.994 12.015 11.743 11.75 11.204 11.514 11.78 11.399 11.657 11.161 12.562 10.963 11.191 12.026 12.103 11.375 12.905 10.981 10.87 12.131 12.384 12.669 11.971 12.555 10.474 11.787 11.844 11.39 11.778 11.911 12.06 11.484 12.421 11.277 11.8 10.827 11.022 11.139 11.446 10.628 10.664 10.76 12.108 11.938 10.979 12.465 11.769 11.3 11.25 11.289 12.148 12.039 10.866 10.605 11.56 11.39 11.563 11.206 11.457 11.139 13.379 11.99 10.68 11.033 11.411 10.623 11.858 12.06 12.165 10.82 11.707 11.165 11.086 11.791 10.678 12.304 11.721 12.194 11.359 12.247 11.87 10.886 11.558 10.914 10.953 10.739 11.564 11.329 11.764 11.407 11.322 11.533 11.251 11.679 10.943 12.373 11.546 11.113 11.37 11.266 12.869 11.387 11.783 11.19 11.601 11.114 10.866 11.062 11.902 11.633 11.013 11.179 11.233 11.585 11.063 11.371 12.239 10.75 11.277 11.224 10.796 10.607 10.706 10.943 10.957 10.433 10.771 11.355 10.5 11.201 12.07 11.5 11.169 11.677 11.45 11.167 11.321 736.4929000_MZ PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z)) Un 1.0 None None None None PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of docosapentaenoic acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the docosapentaenoic acid moiety is derived from animal fats and brain. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. C41H72NO8P None None None 13.943 13.593 13.464 13.13 13.977 14.292 14.587 13.156 14.224 13.688 13.549 13.991 13.649 13.222 13.005 13.853 13.541 14.346 15.12 13.394 13.041 13.279 15.21 13.501 14.198 12.646 13.049 12.568 13.099 12.729 13.474 14.0 15.136 14.647 12.595 15.701 14.614 12.261 13.67 13.137 15.021 14.823 14.467 13.416 12.894 13.195 15.847 13.354 12.827 13.56 13.192 13.378 15.096 13.469 13.732 14.533 14.515 14.794 14.024 14.379 12.621 13.523 13.563 14.146 13.214 15.663 14.547 12.978 12.888 14.569 14.417 14.029 14.861 15.774 12.828 14.289 13.704 15.557 14.113 13.469 13.708 12.474 13.126 15.122 15.716 13.952 12.923 13.929 15.02 13.992 13.025 13.866 14.304 14.304 13.435 14.126 15.328 14.638 14.192 14.267 13.067 13.233 14.054 13.871 14.752 15.005 13.857 13.751 14.728 15.019 13.024 13.149 15.248 13.406 13.568 13.998 14.791 13.661 16.049 12.468 14.968 14.845 14.263 13.273 14.455 12.376 12.881 15.149 14.648 15.374 14.598 12.936 15.037 13.575 13.95 13.632 13.811 13.764 13.68 15.783 12.825 13.614 13.868 13.006 14.895 14.676 12.782 11.833 15.089 15.055 14.282 13.708 14.183 13.851 14.157 14.059 13.115 13.455 15.165 14.393 14.27 12.767 13.294 13.112 12.886 13.789 13.264 15.654 15.786 12.865 13.579 13.683 13.548 15.827 12.194 13.984 12.972 12.664 12.749 13.996 13.201 14.255 13.895 14.041 13.584 13.878 14.97 13.062 13.374 13.27 13.834 14.163 13.127 14.178 14.815 13.879 14.045 13.213 13.71 14.834 12.565 14.426 14.77 12.731 14.032 13.929 13.412 14.011 14.59 15.267 14.123 13.352 14.079 13.558 13.471 14.975 13.921 12.589 13.888 13.776 12.247 11.453 13.452 14.106 15.301 12.962 12.457 12.524 13.867 14.996 14.426 14.385 13.639 14.853 14.363 12.709 15.122 14.027 13.745 13.633 14.524 14.021 14.725 13.708 15.085 13.85 13.671 12.894 14.063 14.604 14.038 13.797 13.176 12.921 13.009 12.075 13.409 14.67 14.13 14.743 13.627 15.483 13.807 15.37 14.395 14.548 13.86 14.263 13.285 12.583 14.276 12.779 16.578 15.051 13.387 15.327 13.756 12.923 14.14 13.837 13.87 12.719 13.401 14.066 13.728 12.757 13.569 12.66 14.172 15.024 12.999 12.808 14.208 14.191 14.392 13.582 14.132 12.375 13.7 13.579 13.981 14.508 14.451 13.769 12.936 12.913 12.861 13.605 13.838 15.117 13.082 13.056 14.202 13.547 13.102 12.995 12.938 14.82 13.463 12.684 14.459 13.828 15.076 14.446 14.715 15.41 15.286 14.431 15.466 14.284 13.398 13.652 15.156 14.364 14.379 13.882 13.32 14.181 14.527 12.784 14.636 14.394 13.925 14.129 11.998 14.25 13.617 12.878 13.487 14.383 14.167 14.542 14.692 13.029 14.701 13.197 13.43 14.614 14.57 13.585 14.756 14.722 15.582 13.178 12.315 14.219 14.367 12.966 14.407 14.046 12.638 14.928 13.57 13.2 12.391 15.087 14.671 12.458 12.649 13.096 16.023 14.215 14.328 13.365 13.177 14.897 14.7 14.443 14.009 15.265 14.866 15.876 11.608 13.178 14.481 15.012 11.867 12.978 13.931 13.901 14.891 13.654 14.802 14.585 15.45 14.689 13.77 14.329 14.759 12.131 14.767 13.955 15.042 13.005 13.226 14.474 14.535 13.155 13.005 14.692 14.596 13.688 14.261 14.275 14.667 13.307 14.964 15.12 14.66 15.6 13.778 15.159 13.765 14.31 14.421 14.29 14.757 13.693 13.665 13.643 13.098 14.889 13.881 13.943 14.749 14.08 13.338 12.804 13.257 15.706 15.501 15.088 14.005 13.49 13.529 13.428 14.14 13.842 13.956 13.681 13.381 14.557 14.119 14.354 12.186 12.186 13.256 12.957 14.402 13.815 12.969 13.1 14.96 14.517 14.212 13.244 13.993 14.26 13.179 14.138 12.791 15.584 12.979 14.048 15.0 15.109 13.86 16.302 13.161 13.305 15.002 15.164 15.569 15.132 15.959 11.978 14.552 14.812 14.332 14.678 14.485 14.631 13.707 15.464 13.32 14.391 12.488 13.282 13.401 13.911 12.359 12.413 12.819 14.929 14.73 12.962 15.417 14.607 13.851 13.888 13.605 15.103 15.016 12.851 12.155 13.967 14.117 14.35 13.817 14.086 13.889 16.314 14.628 12.707 13.212 13.912 12.34 14.122 14.142 14.714 12.669 14.314 13.631 13.234 14.544 12.114 14.772 14.328 14.783 13.917 14.812 14.349 13.502 13.911 12.387 12.99 12.815 13.865 13.537 13.918 14.159 13.899 13.884 13.354 14.65 12.244 15.373 14.16 13.484 13.983 12.245 16.318 13.943 15.627 13.762 14.473 13.473 13.22 11.256 14.892 14.72 13.349 13.962 13.703 14.18 13.397 13.984 15.31 13.251 13.812 13.85 12.418 12.837 12.437 13.27 13.379 12.563 12.993 13.703 12.298 13.82 15.067 14.175 12.951 14.308 13.912 13.173 13.393 738.5072510_MZ Phosphatidylcholine (15:0/18:4(6Z_9Z_12Z_15Z)) Un 1.0 None None None None PC(15:0/18:4(6Z,9Z,12Z,15Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(15:0/18:4(6Z,9Z,12Z,15Z)), in particular, consists of one chain of pentadecanoic acid at the C-1 position and one chain of stearidonic acid at the C-2 position. The pentadecanoic acid moiety is derived from dairy products and milk fat, while the stearidonic acid moiety is derived from seed oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. C41H74NO8P None None None 16.65 16.297 15.966 15.485 16.449 17.631 17.884 15.2 17.459 17.613 16.402 16.861 16.306 16.02 15.2 16.306 16.29 17.573 18.146 16.33 16.398 15.773 18.036 16.297 17.679 15.821 15.246 14.822 15.519 15.07 16.152 16.625 17.637 16.946 15.26 18.439 17.135 15.485 16.499 16.017 18.368 17.47 17.099 16.15 15.545 16.095 18.049 15.838 14.909 15.488 15.866 16.138 18.04 15.935 16.432 17.722 17.235 17.417 16.901 17.154 15.061 15.837 15.757 16.893 15.893 18.061 16.385 15.575 15.645 17.705 17.655 16.862 17.363 18.784 15.711 17.43 16.578 18.643 17.2 16.281 16.372 14.716 15.591 17.784 18.568 17.069 15.715 16.721 17.734 16.4 15.453 16.519 16.87 16.714 15.649 17.276 18.104 17.245 17.099 17.158 15.409 16.436 16.559 16.824 17.829 18.005 16.716 16.716 17.708 17.727 15.449 15.642 18.057 15.757 15.688 15.854 17.5 17.609 19.042 14.954 17.973 17.787 16.959 16.538 17.3 14.868 15.538 18.042 17.673 18.409 17.386 15.214 18.118 16.704 16.842 16.931 15.967 16.313 16.417 18.614 15.519 15.903 16.778 15.594 17.786 17.548 14.585 14.213 17.812 18.045 16.843 16.53 16.799 16.56 17.796 17.391 16.422 16.217 17.682 17.417 17.575 15.635 15.948 15.46 15.799 16.786 15.86 18.115 18.675 15.221 16.293 16.317 16.251 18.497 15.016 16.771 15.131 15.044 15.596 17.463 16.168 17.158 16.583 16.722 16.325 16.636 17.489 15.608 16.78 16.17 16.509 17.304 15.297 16.847 17.374 16.418 17.196 15.883 16.613 17.956 15.656 16.993 17.603 15.794 16.947 16.454 16.336 16.802 17.483 17.808 16.723 15.8 16.714 16.172 16.288 17.825 16.782 16.432 16.565 16.581 14.88 13.894 16.397 16.896 17.572 15.502 14.687 14.879 17.868 19.089 17.48 18.105 16.698 18.476 17.444 16.334 18.045 16.798 16.731 16.605 17.063 15.629 17.124 15.865 17.782 16.133 17.257 15.289 16.528 18.119 16.955 16.468 15.711 15.745 15.163 14.048 15.999 17.955 16.872 18.082 16.249 18.051 16.401 19.111 17.707 17.505 16.371 17.259 15.464 14.939 17.384 14.754 18.696 17.768 15.831 18.144 16.566 15.064 17.032 16.686 16.988 15.708 15.942 17.268 16.929 15.728 16.882 15.685 17.306 18.244 15.394 15.301 16.781 17.047 16.776 16.205 17.989 14.735 16.351 16.298 16.79 17.374 17.071 15.897 15.502 15.409 15.471 16.041 16.558 17.941 15.506 15.564 17.111 16.918 16.014 15.949 15.909 17.946 16.401 15.141 17.555 16.659 17.773 17.31 17.588 18.076 17.793 16.325 18.227 17.024 16.207 16.056 17.978 17.007 17.182 16.402 15.291 17.845 17.023 15.522 17.336 17.215 16.628 17.153 14.466 17.512 17.143 16.134 16.38 16.726 16.813 17.296 17.311 16.416 17.759 16.748 16.451 18.086 17.053 16.089 17.639 16.876 18.335 15.712 14.777 17.386 16.965 16.746 18.112 16.919 15.684 18.077 16.061 15.468 14.554 18.387 17.237 14.673 14.717 15.502 18.285 18.078 16.906 16.718 15.929 17.947 17.12 16.83 16.369 17.854 17.603 18.387 14.174 15.933 17.867 18.391 14.744 15.834 17.021 16.912 18.174 16.434 18.13 17.414 18.438 17.445 16.659 17.262 17.877 14.554 17.874 16.35 17.933 15.312 15.527 16.807 17.59 15.522 15.367 17.746 17.279 16.755 17.1 16.73 17.259 15.395 17.807 17.93 17.729 18.15 16.532 18.444 16.545 17.449 17.596 17.266 17.611 16.172 15.715 16.278 15.536 17.663 17.458 17.542 17.816 17.32 16.766 14.802 15.417 18.913 18.098 17.636 17.033 16.369 16.408 16.562 16.671 16.536 16.554 16.314 16.126 17.74 17.037 17.516 15.124 14.463 15.784 14.951 16.752 16.907 15.077 16.069 17.849 17.438 16.582 15.578 15.977 16.795 15.56 16.832 15.821 18.477 15.861 16.246 17.757 17.763 16.386 18.989 15.923 16.293 17.612 17.89 17.924 17.827 18.631 15.892 17.067 18.097 17.169 17.618 16.953 17.158 17.013 17.876 16.683 17.188 14.903 15.251 16.523 16.895 15.013 14.848 15.356 17.351 17.205 15.163 18.021 17.172 16.424 16.194 15.83 17.811 17.797 15.623 14.576 16.653 16.989 16.714 16.349 16.884 16.273 19.476 17.479 14.714 15.45 17.066 14.919 16.954 17.183 17.594 15.236 16.729 16.787 15.823 17.262 14.709 17.634 17.071 16.992 16.796 17.527 17.088 16.247 16.672 14.962 15.678 15.361 17.315 16.675 17.346 16.669 16.964 16.361 16.225 17.993 14.435 18.958 16.642 15.769 16.428 14.271 18.788 16.126 18.27 16.175 17.374 15.857 16.036 13.325 17.404 17.301 15.366 16.535 16.341 16.559 15.701 16.508 17.397 15.195 16.895 16.252 14.979 15.473 14.442 15.591 15.877 15.153 15.683 16.602 14.789 16.45 17.422 16.272 15.257 16.413 16.424 16.349 16.444 759.2872601_MZ Bilirubin glucuronide Un 1.0 None None None None C39H44N4O12 None None None 10.736 10.638 10.528 10.844 10.782 10.575 10.854 10.743 10.489 10.202 10.58 10.504 10.506 10.517 10.576 10.595 10.307 10.767 10.829 10.466 11.552 10.719 10.743 10.556 10.694 10.805 10.572 11.26 10.775 10.698 10.751 10.558 10.673 10.441 10.896 10.648 10.355 11.446 12.301 10.662 10.465 11.383 10.759 10.723 10.585 10.504 10.717 10.591 10.656 10.616 10.851 10.611 10.52 10.581 12.098 10.602 10.438 10.853 10.866 10.589 10.933 10.551 10.505 10.501 10.534 10.237 10.513 11.001 10.9 10.903 10.79 10.545 10.627 10.345 10.702 10.867 11.043 10.281 11.681 10.809 10.95 10.505 10.711 10.526 10.485 10.827 10.588 10.891 10.414 10.411 10.531 10.557 10.777 10.526 10.446 10.506 10.42 10.551 10.515 11.084 10.693 10.881 11.495 10.918 10.473 10.429 10.536 10.557 10.651 10.499 10.741 10.486 10.353 10.798 10.612 10.705 10.353 11.339 10.454 10.701 10.513 10.539 10.9 10.421 10.376 10.828 10.941 10.112 10.363 10.58 10.532 10.728 10.479 10.328 10.393 10.476 11.021 10.757 10.655 10.582 10.371 10.65 10.837 10.461 10.568 10.561 11.026 10.812 10.416 10.568 11.5 10.611 11.491 10.721 10.357 10.579 10.517 10.777 10.249 10.557 10.732 10.691 10.714 11.226 10.993 10.701 10.584 10.626 10.822 10.914 10.911 10.858 10.362 10.647 10.442 10.708 10.438 10.733 12.236 11.352 10.493 10.639 10.771 10.258 10.729 10.214 10.349 10.895 10.631 10.97 10.176 10.556 10.824 10.778 10.598 10.964 10.779 10.446 10.505 10.772 10.691 10.878 11.061 10.898 11.036 10.975 10.624 10.933 10.525 10.61 10.501 10.692 11.978 10.606 10.857 10.251 10.451 10.601 10.528 10.472 11.012 10.946 10.452 10.736 10.747 10.861 11.256 11.13 10.642 10.537 11.054 10.413 10.662 10.784 10.561 10.698 10.68 10.627 10.725 10.712 10.376 10.682 10.575 10.595 10.584 10.53 11.922 11.861 11.964 10.497 11.014 10.836 10.727 10.636 10.697 10.764 10.6 10.952 10.749 10.851 10.867 10.474 11.501 10.636 10.946 10.618 10.653 10.455 10.794 10.731 10.707 10.581 10.655 10.424 10.599 10.621 11.214 10.521 10.45 10.729 10.728 11.07 11.34 10.665 10.738 10.887 11.137 10.791 10.793 10.372 10.604 10.631 10.74 10.401 10.632 10.505 10.439 10.488 10.705 10.668 10.46 11.215 11.729 10.825 10.21 11.134 10.907 10.5 10.273 10.514 10.299 10.64 10.588 11.164 12.091 11.543 11.495 10.847 10.869 12.217 10.582 10.384 10.615 10.573 10.493 10.364 10.43 10.971 10.592 10.911 10.639 10.517 10.514 10.664 10.727 10.762 10.886 10.594 10.606 10.681 10.769 10.372 10.486 10.346 10.56 10.606 10.495 10.729 10.873 10.294 10.312 10.52 10.242 10.921 10.366 10.461 10.53 10.662 10.936 12.231 10.767 11.088 10.436 10.562 10.519 11.067 10.6 11.585 10.685 10.85 10.763 11.357 10.609 10.76 10.758 10.425 10.655 10.608 10.662 10.677 10.597 10.455 11.194 11.028 11.501 10.492 10.647 11.022 10.66 10.591 10.515 10.643 10.831 11.346 11.08 10.887 10.72 11.895 10.739 10.794 10.981 10.895 10.514 10.847 10.746 11.072 10.746 11.15 11.393 10.613 10.378 10.797 10.379 10.885 10.63 10.809 10.567 11.525 11.373 10.512 11.113 10.847 10.382 11.421 10.563 11.074 10.506 10.572 10.494 10.567 10.528 10.856 10.664 10.662 10.669 10.665 10.725 10.872 10.69 10.864 10.699 10.634 10.491 10.391 10.565 10.561 10.285 10.663 10.581 10.263 10.427 10.482 10.692 10.417 10.638 10.351 10.722 10.715 10.86 12.104 10.609 10.608 10.333 10.704 10.772 10.662 10.348 9.902 10.672 10.304 11.076 11.32 10.776 10.772 10.586 10.565 10.661 10.449 10.529 10.592 11.017 10.715 10.689 10.894 10.561 10.81 10.545 10.457 10.761 10.892 10.814 10.667 10.384 10.522 10.583 12.497 10.679 10.458 10.876 10.786 11.159 11.301 10.381 10.945 10.991 10.577 10.814 10.749 10.601 10.693 10.469 10.66 11.124 10.924 10.46 10.683 10.853 10.91 10.606 10.672 10.742 10.677 10.643 11.211 10.746 10.753 10.987 10.609 10.325 11.416 10.508 10.54 10.66 10.664 10.385 10.619 10.723 10.937 10.797 11.273 11.028 10.905 11.413 10.66 10.501 10.496 10.494 10.448 10.402 10.557 10.728 10.566 10.839 10.5 10.472 10.424 10.205 12.073 10.366 10.506 10.645 10.769 10.532 10.691 10.838 10.654 10.856 10.615 10.878 10.791 10.515 10.543 10.693 10.601 11.02 10.941 10.813 10.568 10.574 10.628 10.09 10.467 10.764 10.801 10.577 10.357 10.585 11.009 11.012 10.855 10.835 10.601 10.334 10.879 10.714 10.315 11.589 10.926 10.634 10.736 10.35 10.579 10.405 10.394 10.451 10.571 10.925 10.534 760.4916957_MZ PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) Un 1.0 None None None None C43H72NO8P None None None 14.259 13.472 13.027 12.91 13.695 14.97 14.727 13.458 15.021 14.08 13.656 13.886 13.929 13.445 13.021 13.97 13.703 14.243 14.984 13.238 13.304 13.517 15.678 13.691 14.584 12.994 12.922 12.669 13.034 12.517 13.288 14.031 14.925 14.376 12.863 15.908 14.667 12.46 14.037 13.52 15.5 15.318 14.479 13.74 12.922 13.532 15.836 13.129 12.581 13.255 12.958 13.376 15.016 13.387 14.033 14.939 14.767 14.959 14.147 14.597 13.134 13.458 13.748 14.048 13.153 15.348 14.131 13.228 12.951 14.839 14.716 13.628 14.361 15.517 12.607 14.407 13.65 15.252 14.158 13.401 13.866 12.286 12.758 14.88 15.512 13.958 12.993 13.671 15.131 14.015 12.693 13.652 14.103 14.294 13.315 14.293 15.321 14.7 14.689 14.669 13.267 13.57 14.285 14.256 15.271 15.145 13.989 14.405 15.025 15.256 13.193 12.943 15.376 13.499 13.871 14.187 14.703 14.047 16.627 12.774 15.291 15.135 14.719 13.337 14.716 12.113 12.734 15.215 14.772 14.903 14.344 12.68 14.733 14.189 14.575 13.898 13.627 13.651 13.734 15.919 13.02 14.009 13.72 13.011 14.816 14.34 12.755 11.772 15.06 15.332 14.326 13.843 14.34 14.124 14.379 14.574 13.27 13.87 14.85 14.25 14.568 12.793 13.543 13.216 12.993 13.992 13.468 15.403 15.711 12.905 14.023 13.917 13.814 16.464 12.029 13.919 12.727 12.364 13.204 13.966 13.14 14.185 13.737 13.859 13.364 13.488 14.839 13.209 13.501 13.412 13.759 14.449 12.821 14.056 14.551 13.598 13.788 13.254 13.57 14.598 12.87 14.676 14.916 13.02 14.624 14.366 13.641 14.19 14.983 15.342 14.431 13.661 14.381 13.681 13.532 15.023 13.903 12.818 14.271 14.1 12.264 11.489 13.195 14.163 14.935 12.829 12.419 12.467 13.994 15.455 14.179 14.15 13.376 14.648 14.505 12.784 14.82 14.02 13.935 14.166 14.284 14.077 14.778 13.851 15.094 13.858 14.288 13.492 14.529 15.327 14.459 14.311 13.677 13.231 13.147 12.123 13.405 14.427 13.796 14.517 13.287 15.031 13.395 15.658 14.503 14.899 13.834 14.133 13.23 12.377 14.038 12.689 16.408 14.971 13.193 15.165 14.294 13.168 14.537 13.997 13.935 12.681 13.334 14.016 13.734 13.123 13.937 12.465 14.109 14.786 12.944 12.909 14.182 14.183 14.337 13.477 15.023 12.849 14.034 13.915 13.291 14.466 14.396 13.713 13.192 12.648 12.803 13.481 13.642 14.986 13.017 13.141 14.17 14.062 13.647 13.197 13.199 15.255 13.749 12.864 14.963 14.216 14.775 14.156 14.421 15.155 14.688 14.687 15.694 14.535 13.421 13.536 14.92 14.046 14.366 13.78 13.882 14.494 14.673 12.777 14.513 14.276 13.788 13.892 11.807 14.498 14.011 13.071 13.628 14.599 14.276 14.577 15.055 13.647 15.563 13.803 14.188 15.519 14.027 13.299 14.27 14.257 15.176 12.819 12.591 14.702 14.002 13.459 14.598 14.371 12.305 15.093 13.65 13.341 12.5 15.033 14.415 12.463 12.6 12.991 15.731 14.827 14.624 13.508 13.352 14.534 14.291 14.087 13.805 15.024 14.397 15.507 11.653 13.509 14.442 15.294 11.669 13.08 14.025 14.196 15.165 13.997 14.726 14.776 15.615 15.053 13.933 14.778 15.209 12.22 14.14 13.588 14.726 12.6 13.011 14.83 15.032 13.61 13.009 15.008 14.74 13.323 14.327 14.056 14.395 13.271 14.807 14.906 14.418 15.208 14.102 15.172 14.029 14.494 14.726 14.535 14.767 13.717 13.883 13.891 12.816 14.585 13.707 13.995 14.598 14.455 13.878 12.546 13.014 15.806 15.505 14.58 14.466 14.037 13.357 13.166 14.37 13.363 13.763 13.994 13.639 14.856 14.298 14.847 12.115 12.097 13.596 12.603 13.719 13.743 12.797 13.096 14.984 14.498 14.102 13.297 14.044 14.295 13.052 14.246 13.003 16.023 13.106 14.135 15.461 15.656 14.136 16.181 13.096 13.673 14.753 14.993 15.618 15.005 15.811 12.478 14.852 15.419 14.471 15.183 14.447 14.394 13.504 15.536 13.317 14.788 12.58 13.028 13.574 14.058 12.089 12.121 12.458 14.714 14.471 12.641 14.838 14.369 13.678 13.561 13.179 14.556 14.55 13.065 12.118 14.134 14.188 14.339 13.621 14.203 13.617 16.054 14.246 12.535 13.121 13.791 12.067 14.421 14.552 15.199 13.03 14.49 13.92 13.087 14.285 11.698 14.463 14.033 14.402 13.481 14.644 14.213 13.62 14.066 12.588 13.153 12.782 14.136 13.726 14.118 13.775 14.299 13.777 13.857 15.018 12.177 15.617 13.838 13.248 13.911 12.094 16.182 13.694 15.603 13.649 14.405 13.509 13.421 11.418 14.431 14.462 13.413 13.979 13.51 13.755 13.612 14.203 15.036 12.977 13.578 13.593 12.296 12.887 12.155 13.026 13.211 12.452 12.933 13.639 11.991 13.679 14.784 13.986 12.448 14.112 13.16 13.438 13.861 762.5070961_MZ Phosphatidylethanolamine (16:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) Un 1.0 None None None None PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the docosahexaenoic acid moiety is derived from fish oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. C43H74NO8P None None None 18.229 17.542 17.011 16.726 17.545 19.458 19.471 16.319 19.286 19.415 17.898 18.138 17.638 17.501 16.297 17.543 17.54 18.798 19.187 17.466 17.45 17.276 19.621 17.955 19.301 17.664 16.521 15.813 16.546 16.051 16.875 17.821 18.726 17.878 16.824 19.666 18.596 16.514 17.977 17.485 19.896 19.111 18.43 17.699 17.041 17.66 19.187 17.114 15.995 16.248 16.956 17.413 19.008 17.332 17.922 19.305 18.585 18.738 18.406 18.697 16.514 17.175 16.876 18.216 17.231 19.616 17.602 16.813 16.859 19.196 19.158 17.493 17.814 19.556 16.553 18.683 17.568 19.674 18.521 17.472 17.848 15.618 16.366 19.016 19.68 18.302 17.128 17.71 19.042 17.581 16.428 17.557 18.179 17.89 16.684 18.825 19.323 18.721 18.567 18.438 16.863 17.695 18.014 18.457 19.476 19.573 18.228 18.49 19.062 19.04 16.33 16.457 19.319 17.013 17.108 17.091 18.809 18.781 20.766 16.481 19.413 19.236 18.573 18.146 18.861 15.791 16.505 19.55 19.263 19.435 18.502 16.298 19.392 18.305 18.416 18.574 16.907 17.543 17.482 19.573 16.985 17.42 17.973 16.761 19.143 18.759 15.676 15.12 18.763 19.41 18.023 18.188 18.031 17.955 19.431 19.046 17.783 17.53 18.614 18.834 19.08 16.884 17.153 16.712 17.243 18.281 17.512 19.3 19.908 16.615 18.276 17.902 17.98 20.093 15.803 17.618 16.245 15.965 16.967 18.51 17.377 18.471 17.539 17.867 17.543 17.723 18.51 16.997 18.096 17.423 17.777 18.638 16.413 17.953 18.532 17.53 18.546 17.22 18.174 19.29 17.211 18.308 19.025 17.204 18.685 17.966 17.424 18.214 18.955 18.881 18.306 17.359 18.286 17.489 17.614 18.837 17.933 17.853 17.937 18.154 15.976 15.117 17.361 18.432 18.342 16.705 15.913 16.165 19.188 20.457 18.674 19.158 17.654 19.398 18.738 16.786 19.194 18.336 18.31 18.329 18.19 16.704 18.545 17.059 18.867 17.517 18.814 16.863 18.089 19.617 18.618 18.131 17.36 17.323 16.525 15.079 17.183 19.307 18.042 19.459 17.31 18.934 16.686 20.319 18.988 18.947 17.739 18.453 16.51 15.952 18.868 15.754 19.469 18.723 17.054 19.132 18.341 16.508 18.669 18.305 18.577 17.325 17.217 18.669 18.407 17.387 18.421 16.858 18.62 19.434 16.526 16.604 18.104 18.299 17.888 17.312 19.913 16.133 17.741 17.87 17.123 18.503 18.17 17.057 17.077 16.65 16.66 16.999 17.703 19.049 16.643 16.801 18.714 18.22 17.449 17.321 17.285 19.619 17.955 16.508 19.106 18.143 18.688 18.684 18.916 19.133 18.928 17.755 19.711 18.82 17.642 17.421 19.318 18.172 18.328 17.353 16.877 19.374 18.443 16.859 18.642 18.491 17.957 18.42 15.508 18.965 18.603 17.759 17.809 18.237 18.171 18.47 18.835 17.993 19.803 18.53 18.422 19.816 17.529 16.689 18.49 17.645 19.178 16.541 16.305 18.703 17.986 17.887 19.18 18.158 16.318 19.361 17.357 16.726 15.757 19.689 18.244 15.658 15.509 16.505 19.261 19.705 18.519 18.157 17.379 19.074 18.007 17.701 17.636 18.986 18.458 19.469 15.171 17.324 18.899 19.697 15.409 16.959 18.299 18.24 19.441 17.798 19.301 18.698 19.571 19.047 18.247 18.968 19.378 15.516 18.526 17.205 18.992 16.182 16.626 18.311 19.311 17.066 16.715 19.047 18.47 17.719 18.323 17.659 18.17 16.48 19.006 19.051 18.916 19.015 17.89 19.4 17.755 18.716 18.943 18.699 18.924 17.396 16.946 17.818 16.419 18.794 18.41 18.677 19.034 18.954 18.463 15.831 16.171 20.159 19.119 18.911 18.565 18.138 17.506 17.951 18.127 17.553 17.801 17.628 17.605 19.213 18.677 19.186 16.184 15.359 17.586 15.592 17.105 18.195 16.07 17.208 19.115 18.608 17.831 16.882 16.919 17.927 16.449 18.105 17.116 20.112 17.525 17.632 19.381 19.375 17.914 19.923 17.169 17.814 18.611 18.984 18.993 18.936 19.653 17.437 18.7 19.833 18.856 19.241 17.996 18.391 18.177 19.423 17.837 18.653 16.48 15.719 17.834 18.211 15.748 15.677 16.075 18.419 18.079 16.09 18.924 18.107 17.631 17.286 16.807 18.811 18.71 17.156 15.929 17.937 18.359 17.981 17.78 18.268 17.429 20.526 18.38 15.679 16.507 18.355 16.236 18.289 18.649 19.109 16.692 17.987 18.173 16.992 18.345 15.713 18.667 18.264 18.124 17.743 18.814 18.346 17.649 18.336 16.108 17.276 16.753 18.775 18.089 18.838 17.494 18.282 17.597 17.746 19.292 15.434 20.319 17.371 16.461 17.645 15.267 19.827 17.054 19.356 17.087 18.408 16.982 17.226 14.154 17.64 17.941 16.214 17.409 17.367 17.334 16.909 17.764 18.061 15.804 17.748 17.075 16.093 16.687 15.321 16.568 17.057 16.03 16.698 17.389 15.775 17.668 18.19 17.194 16.394 17.445 16.82 17.754 18.003 766.5383382_MZ Phosphatidylcholine (15:0/20:4(5Z_8Z_11Z_14Z)) Un 1.0 None None None None PC(15:0/20:4(5Z,8Z,11Z,14Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(15:0/20:4(5Z,8Z,11Z,14Z)), in particular, consists of one chain of pentadecanoic acid at the C-1 position and one chain of arachidonic acid at the C-2 position. The pentadecanoic acid moiety is derived from dairy products and milk fat, while the arachidonic acid moiety is derived from animal fats and eggs. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. C43H78NO8P None None None 17.924 17.819 17.488 16.868 17.616 18.86 19.067 17.068 18.689 19.04 18.044 18.298 17.674 17.569 16.349 17.388 17.534 18.571 18.865 17.401 17.636 17.261 19.001 17.654 18.929 17.456 16.896 15.82 17.212 16.635 17.023 17.903 18.625 17.978 16.952 19.296 18.432 16.591 17.925 17.396 19.28 18.53 18.493 17.62 17.099 17.643 19.395 17.225 16.196 16.613 17.235 17.677 18.79 17.431 17.731 19.01 18.37 18.547 18.462 18.849 16.458 17.454 16.904 18.107 17.249 19.15 17.589 16.982 17.189 18.918 18.947 17.864 18.118 19.263 16.595 18.563 17.892 19.863 18.756 17.868 17.453 16.052 17.094 18.86 19.579 18.336 17.067 18.167 18.638 17.662 16.718 17.535 18.267 17.832 16.785 18.654 19.115 18.637 18.221 18.153 16.675 17.508 17.744 18.05 18.791 19.637 18.478 18.06 18.908 18.822 16.745 16.506 18.807 17.24 16.748 17.077 18.513 18.649 20.122 16.519 19.09 18.801 18.385 18.197 18.496 16.055 16.636 18.869 18.808 19.243 18.503 16.745 19.476 17.907 17.801 18.343 17.503 17.432 17.346 19.057 17.376 17.391 18.124 17.006 18.882 18.911 16.041 15.691 18.813 18.762 17.915 18.293 18.271 17.937 19.257 18.752 17.919 17.942 18.304 18.475 18.75 17.087 17.349 17.031 17.366 17.963 17.137 18.918 19.357 17.015 17.73 17.711 17.777 19.17 16.498 17.989 16.952 16.966 17.184 18.376 17.561 18.371 17.815 17.987 17.374 17.444 18.399 17.094 18.065 17.485 18.081 18.649 16.673 18.038 18.409 17.739 18.607 17.384 17.9 18.962 17.43 18.15 18.706 17.266 18.11 17.828 17.442 18.466 18.583 18.363 17.695 17.14 17.859 17.426 17.616 18.668 17.96 18.042 17.8 18.12 15.884 15.29 17.419 18.445 18.1 16.752 15.697 15.927 18.888 19.766 18.822 19.223 17.681 19.444 18.645 17.364 18.829 18.06 18.163 17.865 18.001 16.953 18.243 17.104 18.505 17.224 18.212 16.822 17.566 19.011 18.294 17.756 17.197 17.269 16.475 15.365 17.352 19.041 18.131 19.329 17.613 18.793 17.43 19.861 18.785 18.493 17.465 18.186 16.391 16.226 18.56 16.186 19.012 18.524 17.244 19.188 18.107 16.589 18.356 18.129 18.279 17.738 17.247 18.222 17.985 17.415 18.363 17.152 18.651 19.395 17.007 16.819 18.231 18.391 18.03 17.566 19.158 16.014 17.777 17.8 17.854 18.29 17.984 17.297 16.977 17.184 17.118 17.396 18.153 18.775 16.961 17.055 18.329 18.271 17.411 17.526 17.472 19.297 17.86 17.121 18.965 18.177 18.584 18.216 18.451 18.904 18.756 17.698 19.286 18.692 17.724 17.267 18.915 17.953 18.021 17.312 16.674 19.17 18.095 16.964 18.507 18.046 17.583 18.056 15.804 18.633 18.36 17.604 17.631 17.827 17.659 17.935 18.324 17.578 19.077 18.362 17.766 19.238 18.046 17.347 18.682 17.959 19.178 17.173 16.42 18.448 18.094 18.488 19.184 18.27 17.228 19.388 17.759 17.085 16.075 19.436 18.097 16.205 16.122 16.918 19.176 19.038 18.518 18.013 17.503 19.03 18.107 17.801 17.348 18.763 18.388 19.36 15.751 17.247 18.719 19.253 15.811 16.878 18.174 17.91 19.133 17.637 19.111 18.397 19.287 18.68 17.989 18.611 19.0 15.678 18.562 17.429 19.068 16.383 16.786 17.919 18.78 17.064 16.962 18.833 18.434 17.788 18.336 17.787 18.182 16.591 18.784 18.87 18.949 19.019 17.689 19.397 17.644 18.648 18.796 18.812 18.802 17.563 17.204 17.725 16.794 18.695 18.212 18.601 18.786 18.636 17.975 16.326 16.861 19.671 18.919 18.891 18.296 17.887 17.761 18.084 17.836 17.755 17.907 17.886 17.494 18.908 18.504 18.815 16.187 15.617 17.585 16.316 17.761 18.558 16.892 17.707 19.229 18.913 18.292 17.347 17.524 17.857 16.947 17.85 17.229 19.38 17.292 17.441 18.751 18.789 17.69 19.908 17.265 17.744 18.249 18.539 18.508 18.725 19.472 17.329 18.296 18.983 18.501 18.621 17.838 18.138 18.407 19.12 17.707 18.447 16.883 16.714 18.203 18.288 16.248 16.019 16.141 18.079 17.965 16.546 18.905 17.962 17.824 17.469 17.061 18.647 18.577 17.075 16.29 17.856 18.189 17.903 18.106 18.095 17.454 20.229 18.232 16.258 16.587 18.097 16.265 18.041 18.246 18.431 16.704 17.817 18.234 16.84 18.1 16.139 18.566 18.146 17.867 17.609 18.436 18.006 17.645 18.295 16.453 17.306 17.028 18.438 17.82 18.528 17.651 18.132 17.977 17.715 19.029 15.694 19.767 17.746 17.056 17.966 15.533 19.535 17.189 19.883 17.672 18.188 16.923 17.383 14.673 18.081 18.405 17.03 18.18 17.749 17.923 16.863 17.612 18.117 16.368 18.707 17.293 16.778 17.12 15.752 17.03 17.494 16.998 17.523 17.924 16.221 17.929 18.307 17.183 16.609 17.211 17.432 17.735 17.814 776.5593515_MZ Phosphatidylethanolamine (22:4(7Z_10Z_13Z_16Z)/P-18:1(11Z)) Un 1.0 None None None None PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)), in particular, consists of one chain of adrenic acid at the C-1 position and one chain of plasmalogen 18:1n7 at the C-2 position. The adrenic acid moiety is derived from animal fats, while the plasmalogen 18:1n7 moiety is derived from animal fats, liver and kidney. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids. C45H80NO7P None None None 16.318 16.095 15.585 15.723 15.716 16.8 16.358 15.429 16.039 16.217 15.539 15.615 15.628 15.154 15.328 15.618 15.614 16.8 16.628 15.595 15.719 15.31 16.668 15.992 16.466 15.566 15.743 14.648 15.732 16.222 15.46 15.837 16.506 16.107 15.34 16.504 15.88 15.13 15.884 15.386 16.652 15.958 16.031 15.46 15.084 15.599 17.476 15.794 15.343 15.249 15.659 16.223 15.607 15.562 15.602 16.321 15.838 16.232 15.955 15.941 14.859 15.483 15.633 15.98 15.558 16.704 15.846 15.606 15.48 16.285 16.344 15.91 16.115 16.965 15.343 16.409 16.342 17.229 15.802 16.37 15.805 15.433 16.157 16.23 17.147 16.375 15.728 16.439 16.643 16.026 15.571 16.205 16.255 15.907 15.401 16.646 16.854 16.338 15.903 15.924 15.179 15.384 15.942 15.439 16.266 16.662 15.883 15.647 16.006 16.22 15.464 15.387 16.834 15.826 15.056 16.486 16.234 16.193 17.456 15.092 16.681 16.188 16.114 15.779 15.804 14.176 14.633 16.697 16.558 17.165 17.001 15.702 17.541 15.694 15.57 16.11 15.118 15.206 15.26 16.809 15.473 15.47 16.624 15.364 16.831 16.976 14.987 15.341 16.718 16.918 16.76 16.812 15.499 15.133 16.881 16.096 15.361 15.593 16.494 16.351 16.013 15.403 15.609 15.563 15.738 16.376 15.68 16.828 16.827 15.326 15.979 15.2 15.382 16.312 15.209 15.88 15.544 15.974 16.111 15.873 15.762 15.842 15.703 15.609 15.828 15.695 16.07 15.026 16.104 15.301 15.468 15.804 15.817 15.785 16.586 15.636 16.754 16.02 15.951 16.788 15.322 15.988 15.776 15.164 16.204 16.101 15.599 16.152 16.087 16.241 15.672 15.347 16.045 15.638 15.729 16.506 15.951 15.505 15.5 15.39 13.44 13.402 16.127 16.629 16.298 15.536 13.841 13.938 16.757 17.057 16.362 16.916 15.832 17.193 16.182 15.72 16.731 16.28 15.779 15.761 15.981 15.398 16.492 15.975 16.289 15.439 16.524 15.925 16.526 16.442 16.474 15.903 15.384 15.292 14.813 15.043 15.907 16.603 16.593 16.792 15.933 16.535 15.385 16.844 16.447 15.965 15.679 16.268 14.775 15.495 16.386 14.886 16.418 16.175 15.212 16.902 15.788 14.403 15.585 15.486 15.836 15.879 16.455 16.298 16.532 15.462 16.132 15.343 16.324 16.453 15.446 15.154 16.386 15.993 15.983 15.489 16.617 14.919 16.262 15.361 16.525 17.275 16.895 15.416 15.238 15.818 15.546 15.388 16.348 16.609 15.541 15.344 16.305 15.817 16.09 15.156 15.162 16.259 15.592 15.266 15.871 15.533 16.479 16.638 17.019 16.671 16.218 15.678 16.77 16.209 15.673 15.314 16.853 16.168 16.123 15.988 15.08 16.117 16.224 15.274 16.574 16.374 15.897 16.324 14.68 16.127 15.796 15.653 15.748 15.546 15.707 16.153 16.152 15.773 16.6 15.747 15.77 16.724 16.665 16.204 16.533 16.139 16.954 15.69 15.305 16.066 16.007 15.88 16.727 15.487 15.153 16.405 15.37 14.995 15.125 17.05 16.254 15.347 15.193 15.319 16.712 16.521 15.628 15.731 15.859 16.593 16.184 16.192 15.8 16.368 16.479 16.884 14.94 15.437 16.153 16.754 14.858 15.16 15.784 15.598 16.342 15.435 16.838 16.227 17.081 16.483 15.993 15.884 15.984 15.161 15.938 16.125 17.095 15.239 15.624 15.518 16.433 15.283 16.12 16.437 16.044 16.18 16.422 15.872 16.109 15.098 16.854 16.553 16.333 16.681 15.789 16.667 15.508 16.181 15.906 15.641 16.537 15.752 15.497 15.746 15.586 16.817 15.986 16.378 17.195 16.375 15.883 15.265 16.05 17.049 16.842 16.618 16.143 15.838 16.127 16.405 15.774 15.817 15.964 15.634 15.191 16.522 16.142 16.243 15.245 14.802 15.355 15.432 15.94 15.883 14.717 15.407 16.534 16.098 15.939 15.112 16.315 16.067 16.115 16.325 15.445 16.356 15.689 15.16 16.188 16.312 15.451 17.579 15.771 15.471 16.686 16.42 16.589 16.518 17.38 16.63 16.298 16.75 16.056 16.197 16.655 16.646 16.348 16.953 15.547 15.742 15.349 15.485 15.845 15.753 15.143 15.276 14.973 16.336 16.045 15.036 16.626 16.247 15.864 15.852 15.101 16.598 16.61 14.907 15.228 15.778 15.904 15.669 15.708 16.012 15.706 17.754 16.276 15.535 15.428 16.349 15.304 15.987 16.029 16.187 15.085 15.824 15.736 15.619 16.108 15.373 16.595 16.125 16.229 16.088 16.346 16.363 15.668 15.79 15.629 15.447 15.846 16.62 16.431 16.84 16.085 15.73 16.079 16.218 16.473 14.873 16.098 16.2 16.605 15.849 14.923 16.76 15.668 16.76 15.17 16.479 15.587 15.355 14.169 16.186 16.158 15.079 15.742 16.188 16.56 14.972 15.35 15.954 15.081 15.851 15.893 15.238 15.017 15.055 15.719 16.175 15.161 15.429 15.603 15.025 15.712 16.234 15.229 15.48 16.155 16.58 15.398 15.559 785.6517620_MZ Sphingomyelin with formula C45H91N2O6P Un 1.0 None None None None Sphingomyelin (d18:0/22:1(13Z)) or SM(d18:0/22:1(13Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C45H91N2O6P None None None 10.504 10.441 10.637 11.057 10.408 10.802 11.214 10.33 10.884 11.004 10.757 10.96 10.85 10.775 10.73 10.823 10.913 10.774 10.427 10.649 11.146 10.866 11.128 10.675 10.972 10.696 10.666 10.918 11.254 10.443 10.597 10.847 10.567 10.747 10.853 10.712 10.558 11.384 10.581 10.859 10.92 11.103 10.788 10.983 10.249 10.902 10.882 10.706 11.011 10.876 10.783 10.828 10.889 10.828 10.47 11.091 11.333 11.102 11.182 11.014 10.849 10.823 10.773 11.065 10.874 11.35 10.659 10.756 10.659 11.339 11.271 10.532 10.836 10.736 10.635 10.405 10.602 11.043 11.093 10.851 11.099 10.813 10.68 10.675 10.709 10.864 10.845 11.007 10.808 11.022 10.866 10.6 11.034 11.075 10.555 11.114 10.676 10.849 10.914 10.999 10.711 10.852 10.866 10.898 10.654 10.948 10.497 10.547 10.62 10.901 10.658 10.235 11.031 10.488 10.692 10.659 11.913 10.657 11.094 10.935 11.549 10.83 11.409 10.659 10.506 10.172 10.489 11.053 11.025 10.666 10.688 10.655 11.282 11.144 10.716 10.703 11.024 10.812 10.609 10.786 10.862 10.837 10.738 10.785 10.759 10.782 10.667 10.503 11.024 10.626 10.57 10.531 10.71 10.862 10.919 11.126 10.982 10.599 11.107 10.986 10.842 11.124 10.522 10.415 11.557 10.989 10.547 11.082 10.979 10.484 11.065 10.871 11.048 10.872 10.65 10.744 10.675 11.022 10.535 10.565 10.936 11.561 10.576 11.586 11.024 10.602 10.619 10.828 10.686 10.823 10.9 10.584 10.22 10.847 10.895 10.827 10.915 10.774 10.905 11.104 10.681 10.9 10.787 10.941 10.702 10.709 10.61 11.178 10.798 10.654 10.737 11.106 10.686 10.877 10.904 10.698 10.692 11.066 10.714 11.067 10.434 10.43 10.741 11.136 11.112 10.986 10.323 10.457 10.841 10.986 10.555 10.961 10.77 11.256 11.261 10.737 11.09 10.903 11.094 11.16 10.948 10.844 10.857 10.581 10.767 10.813 10.767 10.216 10.901 10.992 11.215 10.896 10.947 10.741 10.724 10.795 10.3 11.421 10.991 10.902 10.839 11.048 10.864 11.06 10.621 10.852 11.063 10.708 10.765 10.528 11.082 10.643 10.624 10.537 11.145 11.07 11.084 10.528 10.722 10.946 11.275 10.946 10.59 11.134 10.826 10.811 11.047 10.931 10.809 11.097 10.691 10.503 10.498 10.659 10.317 10.62 11.297 10.809 10.582 10.912 11.006 10.339 10.709 10.354 10.655 10.605 10.634 10.532 10.684 10.8 10.307 10.784 10.796 10.783 10.452 10.828 10.772 10.613 10.547 10.546 10.564 10.519 10.569 11.088 11.074 11.165 11.089 11.064 10.952 10.439 11.196 10.593 11.294 11.087 11.319 10.41 11.021 12.484 10.713 10.93 11.367 10.527 10.541 10.758 10.374 10.967 10.818 10.675 10.765 10.493 10.746 10.634 10.495 10.615 11.452 10.898 10.989 10.969 11.263 10.471 10.785 10.667 10.87 10.581 10.718 10.888 10.822 11.578 10.799 10.776 11.679 10.981 10.848 10.919 10.917 11.579 10.782 10.88 10.817 10.906 10.73 11.457 10.606 10.818 10.594 11.175 10.778 10.501 10.843 11.157 11.02 11.036 10.923 10.629 10.93 11.036 10.968 10.362 10.835 10.577 11.079 10.738 10.537 10.79 10.905 10.966 11.225 11.251 10.689 10.758 12.174 10.839 10.927 10.692 10.605 10.705 10.946 10.9 10.397 11.316 11.035 10.92 11.053 10.529 10.586 10.375 11.212 11.316 11.281 10.866 10.834 11.597 10.42 11.112 10.826 10.754 11.032 10.505 10.888 11.165 11.122 10.709 11.128 11.14 11.038 10.98 11.027 10.913 10.397 11.027 10.79 11.17 10.992 10.885 10.817 11.977 10.867 10.769 10.844 10.262 11.146 11.466 11.475 11.117 10.655 10.778 10.968 10.181 10.728 10.896 10.881 10.812 10.822 11.241 10.806 10.776 10.5 10.988 10.709 11.025 10.834 10.938 10.822 10.735 11.183 11.126 10.835 11.344 10.954 11.211 10.453 11.108 10.691 11.122 10.772 10.44 11.14 11.215 11.089 11.127 10.389 10.502 10.539 10.849 10.519 10.73 10.605 10.245 10.709 10.724 10.863 10.624 10.916 10.591 10.663 10.827 10.764 10.394 10.702 10.653 10.536 11.458 10.678 10.875 10.851 10.415 10.634 10.81 11.37 10.504 10.444 11.4 10.549 10.931 10.385 11.081 10.823 10.752 10.807 10.502 11.111 10.352 10.673 10.736 10.658 10.798 10.815 10.814 10.891 10.464 10.854 10.542 10.829 10.721 10.787 10.82 10.631 10.669 10.638 11.039 10.839 11.105 11.078 10.931 11.106 10.766 11.937 10.808 10.352 11.001 10.747 10.988 10.549 11.124 10.715 10.635 10.815 10.936 10.966 10.614 10.399 10.765 10.852 10.615 10.534 10.656 10.593 10.433 11.352 11.147 10.71 11.122 10.909 10.831 10.994 10.479 10.929 10.835 10.939 11.017 10.935 10.713 10.648 11.483 10.438 10.83 11.128 10.854 798.5086296_MZ Un 1.0 None None None None C46H74NO8P None None None 12.115 11.58 11.538 11.46 11.257 12.478 12.075 11.472 11.824 11.702 11.55 11.89 11.689 11.629 13.08 11.589 11.907 12.013 12.273 11.62 11.519 11.528 12.172 12.118 12.117 11.634 11.62 10.942 11.579 11.676 11.553 11.988 12.358 12.35 11.594 12.493 11.917 11.508 11.531 11.229 12.7 11.682 12.116 11.481 11.425 11.877 12.192 11.987 11.439 11.735 11.31 11.728 12.225 11.681 11.851 11.793 11.765 11.93 11.865 11.851 11.092 11.526 11.908 11.922 11.328 12.583 11.679 11.357 11.778 11.934 11.9 11.814 12.425 12.627 11.585 12.027 11.679 12.931 11.568 12.002 12.043 11.37 12.065 12.166 12.621 11.77 11.688 12.011 12.169 11.809 11.911 12.036 11.907 11.841 11.724 12.267 12.267 12.171 11.965 11.8 11.116 11.788 11.733 11.683 12.258 11.949 11.743 11.703 12.314 12.071 11.573 11.684 12.166 11.803 11.335 11.569 12.185 11.709 12.442 11.364 12.461 12.209 11.911 11.659 11.837 10.878 11.072 12.41 12.269 12.893 12.222 12.172 13.02 11.715 11.747 11.971 11.507 11.725 11.245 12.611 11.691 11.423 11.819 11.172 12.46 12.73 11.055 11.349 12.012 12.252 11.881 11.741 11.532 11.482 12.218 11.807 11.587 11.607 12.331 11.862 11.985 11.431 11.516 11.424 11.565 12.128 11.594 12.416 12.65 11.426 11.801 11.424 11.325 12.084 11.584 11.48 11.646 11.754 11.19 12.09 11.997 11.88 11.808 12.127 11.482 11.225 12.194 11.486 11.738 11.534 11.654 12.024 11.305 11.602 11.935 11.596 12.347 11.598 11.865 12.463 11.773 11.788 11.919 11.565 12.034 12.022 11.732 11.816 12.221 12.081 11.849 11.464 11.32 11.742 11.502 12.25 12.088 11.887 11.701 11.589 10.926 10.61 11.952 14.492 11.776 11.526 10.846 11.059 12.547 12.614 11.52 12.343 11.837 12.586 12.235 11.775 12.224 12.067 11.359 11.43 12.107 11.577 11.987 11.602 11.708 11.424 11.965 11.445 11.808 12.326 11.751 11.851 11.611 11.381 11.213 11.531 11.711 12.307 11.829 12.293 11.757 12.138 11.89 12.881 12.451 12.033 12.263 11.882 10.951 11.408 11.825 11.383 12.143 12.236 11.627 12.241 11.709 11.084 11.668 11.74 11.622 11.397 11.457 12.022 11.985 11.372 11.933 11.486 12.13 12.396 11.604 11.338 11.738 11.954 12.216 11.766 12.321 12.702 11.548 11.493 12.135 12.19 11.927 11.4 11.368 11.312 11.383 11.557 12.154 12.326 11.383 11.543 11.888 11.743 11.623 11.156 11.17 12.023 11.657 11.275 12.157 11.686 12.189 12.03 12.022 12.332 12.032 11.5 11.961 12.011 11.621 11.553 12.334 12.064 11.711 11.868 11.38 11.993 11.977 11.534 12.055 11.699 11.486 11.62 11.128 12.325 11.829 11.487 11.544 11.955 11.61 11.975 11.676 11.715 12.057 11.469 11.372 12.391 12.065 11.247 12.071 11.836 12.213 11.56 11.466 11.753 11.996 11.749 12.201 11.819 12.096 11.877 11.699 11.412 11.289 12.781 11.871 11.618 11.446 11.638 12.597 12.449 11.634 11.932 11.384 12.509 12.242 11.843 11.523 12.024 12.259 12.383 11.214 11.4 11.984 12.529 11.425 11.308 11.752 11.546 12.117 11.794 12.442 12.011 12.712 11.793 11.977 11.617 11.902 11.733 11.994 11.89 12.346 11.528 11.53 11.539 11.871 11.373 11.345 11.76 11.839 11.838 12.125 11.687 11.809 11.158 12.165 12.248 12.153 12.346 11.727 12.71 11.665 11.793 11.869 11.902 12.558 11.971 11.673 11.838 11.916 12.167 11.915 12.043 12.302 11.823 11.649 11.59 12.047 12.417 12.219 12.221 11.576 11.47 11.713 12.157 11.546 11.865 11.638 11.512 11.381 12.275 11.927 12.204 11.669 11.297 11.634 10.908 11.581 11.789 11.166 11.425 12.118 11.919 11.959 11.404 11.966 11.907 12.184 12.341 11.666 12.221 11.558 11.536 11.754 11.814 11.339 12.583 11.498 11.61 12.137 12.04 12.368 12.25 12.537 11.697 12.217 12.075 11.616 11.698 12.038 11.91 12.094 12.003 11.38 11.715 11.693 11.736 11.795 11.846 11.383 11.338 11.055 12.054 11.873 11.562 12.384 12.132 11.728 11.604 11.804 12.627 12.383 11.511 11.417 11.937 11.835 11.816 11.982 11.739 11.745 13.497 12.197 11.494 11.435 12.027 11.527 11.942 12.009 12.046 11.397 12.034 11.676 11.712 11.983 11.404 12.446 11.831 11.947 11.916 11.92 12.007 11.622 11.806 11.59 11.391 11.441 12.073 11.901 12.456 12.024 11.759 11.922 11.798 11.951 11.297 12.366 12.318 11.87 11.461 11.325 12.415 11.759 12.559 11.406 11.676 11.343 11.229 11.594 12.173 11.691 11.401 11.529 11.674 12.269 11.434 11.358 11.89 11.404 12.004 11.885 11.32 11.169 11.212 11.579 11.554 11.369 11.928 11.843 11.337 11.737 12.267 11.663 11.78 11.799 12.477 11.52 11.681 799.6355772_MZ Un 1.0 None None None None C45H89N2O7P None None None 10.799 10.701 10.54 11.207 10.936 11.168 11.198 10.725 11.104 11.068 11.076 11.003 10.987 10.874 10.774 10.761 10.79 10.764 10.623 10.627 11.075 10.672 11.189 10.854 11.151 10.937 10.683 10.84 11.142 10.637 10.469 10.763 10.916 10.764 11.073 11.075 10.894 11.323 10.816 10.934 11.183 10.961 10.982 11.015 10.369 10.836 11.048 10.814 10.805 10.794 10.746 10.762 10.956 10.945 10.771 11.05 11.119 11.029 11.415 11.27 10.855 10.853 10.696 11.062 11.141 10.998 10.591 10.746 10.721 11.161 11.169 10.643 10.768 10.999 10.627 10.611 10.686 10.963 11.174 10.898 10.949 10.946 10.583 10.603 10.97 10.873 10.661 11.058 10.801 10.836 10.967 10.641 11.109 10.929 10.621 11.076 11.06 10.92 10.952 10.82 10.821 10.783 10.985 10.841 10.906 11.089 10.886 10.711 10.919 10.78 10.639 10.727 10.818 10.605 10.523 10.717 10.795 10.771 11.388 11.236 11.147 10.852 11.375 10.734 10.784 10.288 10.318 10.761 10.811 10.703 10.909 10.865 11.158 10.934 10.691 10.747 11.082 10.666 10.76 10.965 10.887 10.887 11.134 11.073 10.8 11.037 10.6 10.644 10.898 10.813 10.714 10.684 10.861 10.871 11.043 10.924 10.992 10.773 10.888 11.044 10.968 11.073 10.496 10.721 11.542 11.07 10.542 11.001 11.116 10.806 11.098 10.941 11.004 11.11 10.633 10.759 10.487 11.091 10.77 10.943 11.028 10.996 10.746 11.139 10.938 10.697 10.559 10.846 10.912 10.729 10.593 10.715 10.435 10.878 10.95 10.938 11.41 10.842 10.918 11.281 10.948 10.959 10.917 10.969 10.922 10.872 10.867 10.954 10.946 10.653 10.702 11.167 10.743 10.86 10.728 10.813 10.508 11.014 10.699 10.969 10.302 10.295 10.714 11.345 11.148 11.079 10.513 10.463 11.11 11.075 10.827 10.931 10.731 11.242 10.906 11.04 11.074 10.915 11.186 11.3 10.743 10.67 10.915 10.884 10.519 10.933 11.132 10.696 10.953 11.086 10.956 11.11 11.157 10.879 10.785 10.753 10.517 11.2 11.026 11.096 10.922 10.795 11.12 11.199 11.187 10.964 11.146 10.851 10.653 10.719 11.049 10.793 10.926 10.682 10.738 11.018 11.259 10.636 10.833 10.768 11.159 10.987 10.776 11.09 10.995 11.177 11.283 11.04 10.962 11.095 10.752 10.794 10.752 10.704 10.61 10.66 11.31 10.966 10.859 10.986 10.76 10.666 10.632 10.393 10.661 10.821 10.956 10.67 10.939 10.773 10.599 10.785 10.752 10.907 10.76 10.898 10.9 10.868 10.785 10.847 10.781 10.71 10.908 10.903 11.055 10.89 10.754 11.082 11.065 10.613 11.13 10.618 11.049 11.2 11.532 10.497 11.264 11.669 10.697 11.078 11.301 10.668 10.634 10.84 10.423 10.998 10.913 10.894 10.938 10.578 10.573 10.636 10.704 10.957 11.106 10.849 10.938 11.131 11.399 10.618 10.69 10.777 10.874 10.688 10.777 11.056 10.675 11.254 11.144 10.797 11.049 11.029 10.89 10.894 10.934 11.218 10.743 11.05 10.95 10.878 10.803 11.158 10.971 11.049 10.92 10.99 10.78 10.478 10.643 10.81 11.046 11.192 10.892 10.96 11.059 11.265 10.916 10.541 10.911 10.985 11.23 10.837 11.043 10.848 11.376 11.093 11.0 11.198 10.862 10.706 11.302 10.877 11.056 10.787 10.783 10.898 10.759 10.879 10.594 11.124 11.144 10.832 10.867 10.61 10.634 10.465 11.076 10.941 10.974 11.02 10.892 11.232 10.627 10.753 10.879 10.818 11.166 10.792 10.969 11.088 10.834 10.8 10.744 10.833 10.928 10.966 10.976 10.988 10.611 11.193 10.796 11.043 11.066 10.975 10.912 10.999 10.912 10.73 10.84 10.635 11.164 10.871 11.096 11.096 10.515 10.639 10.871 10.269 10.891 10.773 10.891 10.734 10.913 11.217 11.006 10.837 10.659 10.831 10.726 10.858 10.959 11.122 10.898 10.788 11.245 11.036 10.757 11.278 10.943 11.347 10.79 11.103 11.015 10.974 11.072 11.072 10.931 11.539 11.126 11.066 10.843 10.878 10.571 11.023 10.838 10.897 10.884 10.539 10.851 10.626 10.854 10.798 10.998 10.695 10.727 10.989 10.969 10.658 10.883 10.77 10.85 11.077 10.799 10.892 10.943 10.594 10.733 10.842 11.03 10.81 10.784 11.27 10.814 10.831 10.577 10.952 10.874 11.049 10.7 10.906 11.101 10.71 10.82 10.819 10.674 10.772 10.769 10.772 10.778 10.716 10.729 10.628 10.873 10.625 11.007 10.781 10.953 10.93 10.775 11.123 10.787 11.083 10.755 11.143 11.105 10.749 11.324 10.915 10.788 11.164 10.786 10.987 10.847 11.283 10.913 10.839 10.878 11.017 10.757 10.674 10.774 10.762 10.786 10.701 10.895 10.657 10.649 10.754 11.158 11.071 10.813 11.131 11.123 10.962 11.097 10.634 11.054 10.911 11.04 11.007 10.982 10.904 10.616 10.729 10.644 10.843 11.104 11.071 826.6677527_MZ PC(22:0/P-18:1(11Z)) Un 1.0 None None None None C48H94NO7P None None None 11.075 11.115 10.956 11.527 10.962 11.556 11.632 11.042 11.438 11.563 11.408 11.369 11.314 11.226 11.198 11.245 11.096 11.035 11.205 11.087 11.531 11.218 11.471 11.14 11.463 11.379 11.2 11.323 11.634 10.893 10.994 11.281 11.109 11.074 11.298 11.379 11.132 11.85 11.097 11.317 11.295 11.386 11.409 11.366 10.621 11.276 11.27 11.158 11.314 11.16 11.201 11.267 11.19 11.304 11.034 11.613 11.558 11.467 11.667 11.526 11.294 11.344 11.267 11.469 11.546 11.564 11.002 11.229 11.027 11.797 11.644 11.164 11.033 11.253 10.941 11.153 11.189 11.362 11.567 11.155 11.538 11.183 10.996 10.994 11.118 11.408 11.305 11.332 11.13 11.212 11.212 11.021 11.502 11.345 10.924 11.317 11.396 11.133 11.26 11.305 11.31 11.065 11.422 11.382 11.195 11.572 11.213 11.067 11.19 11.29 11.099 10.862 11.49 11.012 11.145 11.017 11.754 11.114 11.531 11.584 11.665 11.239 11.865 11.364 11.039 10.684 10.848 11.264 11.267 11.004 11.202 11.394 11.619 11.512 11.306 11.319 11.334 10.944 11.175 11.37 11.372 11.489 11.227 11.307 11.216 11.48 10.962 10.806 11.273 11.178 11.1 11.322 11.173 11.336 11.642 11.53 11.293 11.084 11.44 11.54 11.391 11.54 11.256 10.923 11.83 11.385 11.026 11.314 11.472 11.055 11.43 11.575 11.523 11.382 11.146 11.181 10.768 11.547 10.983 11.182 11.398 11.493 11.049 11.64 11.418 11.095 11.028 11.185 11.282 11.263 11.273 11.005 10.947 11.376 11.312 11.172 11.438 11.458 11.34 11.498 11.215 11.286 11.461 11.4 11.264 11.127 11.192 11.472 11.486 11.089 11.194 11.528 11.1 11.329 11.233 11.189 11.009 11.5 11.237 11.474 10.708 10.824 10.986 11.665 11.5 11.508 10.712 10.792 11.265 11.378 11.134 11.264 11.191 11.618 11.597 11.213 11.42 11.274 11.653 11.566 11.249 11.119 11.27 10.994 11.094 11.245 11.335 10.884 11.206 11.475 11.554 11.381 11.406 11.48 11.329 11.142 10.751 11.834 11.348 11.536 11.34 11.353 11.396 11.549 11.338 11.33 11.449 11.299 11.374 11.14 11.501 11.201 11.143 10.944 11.272 11.512 11.695 11.184 11.23 11.192 11.529 11.404 11.108 11.43 11.54 11.655 11.695 11.433 11.465 11.64 11.171 10.996 11.01 11.059 10.98 11.04 11.81 11.243 11.242 11.394 11.213 11.246 11.06 10.787 11.127 11.109 11.076 11.123 11.183 11.238 11.023 11.211 11.229 11.33 11.008 11.269 11.172 11.278 11.005 11.194 11.193 11.15 11.177 11.263 11.586 11.502 11.464 11.494 11.516 10.738 11.578 11.267 11.487 11.452 11.649 10.846 11.464 12.393 11.169 11.466 11.914 11.064 11.223 11.277 10.824 11.408 11.223 11.135 11.096 11.085 11.197 11.14 11.133 11.198 11.809 11.327 11.392 11.536 11.618 10.936 11.169 11.015 11.241 11.156 11.312 11.402 11.088 13.406 11.559 11.191 11.615 11.412 11.301 11.307 11.426 11.799 11.214 11.482 11.302 11.233 11.275 11.655 11.383 11.4 11.198 11.439 11.105 11.091 11.059 11.245 11.337 11.463 11.329 10.951 11.201 11.534 11.37 11.007 11.36 11.368 11.451 11.18 11.396 11.306 11.466 11.512 11.529 11.697 11.101 11.169 12.165 11.258 11.537 11.048 11.071 11.287 11.536 11.357 11.294 11.866 11.539 11.431 11.407 10.948 10.994 10.739 11.515 11.462 11.292 11.225 11.374 11.866 11.003 11.224 11.307 11.257 11.409 10.896 11.301 11.629 11.217 11.27 11.201 11.477 11.131 11.414 11.328 11.557 10.658 11.424 11.338 11.523 11.55 11.378 11.375 12.237 11.308 11.171 11.25 10.977 11.539 11.586 11.7 11.56 11.062 11.129 11.325 10.566 11.142 11.4 11.275 11.285 11.271 11.707 11.081 11.305 11.086 11.218 10.986 11.363 11.198 11.369 11.225 11.145 11.487 11.537 11.211 11.722 11.271 11.799 10.912 11.515 11.258 11.358 11.308 11.279 11.561 11.853 11.636 11.506 11.086 10.946 11.029 11.233 11.133 11.319 11.244 10.852 11.26 11.155 11.202 11.13 11.32 11.158 11.149 11.368 11.337 11.037 11.192 11.229 11.091 11.588 11.193 11.213 11.456 11.007 11.123 11.248 11.595 11.209 11.146 11.705 11.126 11.423 11.158 11.464 11.223 11.157 11.211 10.952 11.341 11.062 11.207 11.078 11.117 11.233 11.181 11.157 11.196 11.057 11.154 10.887 11.249 11.391 11.394 11.12 11.435 11.277 11.09 11.311 11.207 11.679 11.426 11.591 11.468 11.41 12.226 11.269 10.894 11.648 11.419 11.445 11.226 11.682 10.973 11.271 11.499 11.365 11.441 11.052 11.115 11.307 11.425 11.343 11.129 11.174 11.158 10.936 11.636 11.638 11.071 11.714 11.504 11.317 11.381 11.462 11.374 11.315 11.546 11.511 11.342 11.128 11.047 11.818 10.902 11.103 11.559 11.481 830.5612989_MZ Phosphatidylcholine (18:1(11Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) Un 1.0 None None None None PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of vaccenic acid at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. The vaccenic acid moiety is derived from butter fat and animal fat, while the docosahexaenoic acid moiety is derived from fish oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. C48H82NO8P None None None 13.234 12.603 12.243 12.26 12.427 13.159 13.377 12.821 13.157 12.758 12.732 12.744 12.915 12.626 12.2 12.362 12.625 12.884 13.017 12.308 12.812 12.608 13.346 12.958 13.307 12.563 12.531 12.064 12.426 12.202 12.304 12.687 13.211 12.893 12.481 13.587 13.257 12.675 12.6 12.351 13.798 13.044 13.045 12.722 11.997 12.684 13.612 12.309 12.301 12.232 12.349 12.516 13.15 12.448 12.713 13.225 12.903 13.174 12.933 13.117 12.06 12.666 13.592 12.87 12.441 13.788 12.474 12.46 12.424 13.214 13.188 12.466 12.732 13.329 12.213 12.974 12.431 13.316 12.761 12.576 12.639 11.937 12.473 13.009 13.259 12.735 12.23 12.73 13.246 12.801 12.131 12.536 12.741 12.907 12.165 12.957 13.304 13.02 13.183 12.995 12.166 12.704 12.79 12.756 13.337 13.189 12.911 12.894 13.297 13.327 12.323 12.015 13.315 12.512 12.479 12.547 13.157 12.718 14.007 12.232 13.976 13.329 13.185 12.655 12.903 11.447 11.75 13.525 13.02 13.095 12.857 12.177 13.433 12.694 12.689 12.664 12.517 12.441 12.349 13.44 12.447 12.811 12.625 12.393 13.0 13.057 12.041 11.726 13.287 13.217 12.926 13.048 12.931 12.689 13.083 13.109 12.455 12.877 13.077 12.807 13.058 12.331 12.722 12.319 12.619 12.691 12.359 13.454 13.645 12.405 12.787 12.885 12.809 13.63 11.845 12.676 12.504 12.31 12.478 12.866 12.405 13.072 12.698 12.608 12.367 12.228 13.082 12.478 12.782 12.536 12.794 13.091 11.887 12.67 12.875 12.531 12.894 12.469 12.941 14.029 12.481 13.023 12.996 12.361 12.829 12.928 12.529 13.156 13.314 13.127 12.806 12.575 12.757 12.716 12.34 13.451 12.778 12.577 13.01 12.998 11.261 11.104 12.448 13.561 12.938 12.212 11.636 11.663 13.014 13.459 12.722 12.869 12.523 13.388 13.25 12.489 13.038 12.922 12.67 12.641 12.726 12.649 13.005 12.465 12.988 12.287 13.051 12.247 12.514 13.338 12.907 12.81 12.593 12.393 12.178 12.605 12.519 12.856 12.675 13.047 12.468 13.094 12.583 13.628 13.035 13.016 12.653 12.855 12.223 12.11 12.791 12.094 13.576 13.011 12.283 13.29 13.083 12.175 13.045 12.917 12.812 12.414 12.197 13.056 12.953 12.532 13.009 12.254 13.006 13.252 12.496 12.313 12.778 12.729 12.805 12.38 13.138 11.843 12.675 12.553 12.585 13.031 12.775 12.289 12.398 12.192 12.214 12.415 12.779 13.144 12.34 12.319 12.775 12.868 12.476 12.308 12.3 13.064 12.449 12.171 13.18 12.607 12.97 12.609 12.762 13.109 12.956 13.04 13.497 12.604 12.675 12.509 12.922 12.574 12.761 12.244 12.352 13.153 12.894 12.237 12.937 12.498 12.487 12.573 11.762 12.879 12.807 12.443 12.412 12.741 12.917 13.093 12.782 12.731 13.194 12.819 12.734 13.321 12.853 12.198 12.884 12.724 13.278 12.206 12.465 13.084 12.814 12.742 13.298 13.055 12.34 13.297 12.797 12.48 12.197 13.38 12.651 12.62 12.131 12.463 13.312 13.328 13.077 12.66 12.428 12.839 12.858 12.597 12.621 12.927 12.838 13.608 11.967 12.513 12.982 13.536 11.921 12.288 13.026 12.974 13.488 12.672 13.236 13.004 13.535 13.197 12.872 13.043 13.148 12.19 12.612 12.683 13.041 11.975 12.144 12.944 13.308 12.602 12.159 13.356 13.135 12.781 13.572 12.48 12.49 12.127 13.089 12.964 12.962 12.921 12.808 13.706 12.48 12.962 13.004 12.676 13.616 12.865 12.777 13.039 12.291 12.794 12.581 13.116 12.847 12.986 12.515 12.082 12.45 13.77 13.515 13.096 12.84 12.749 12.398 12.268 12.793 12.226 12.512 12.4 12.576 13.214 12.841 13.514 12.103 11.951 12.836 11.729 12.593 12.655 12.224 12.573 13.183 13.05 12.791 12.33 12.974 12.717 12.2 13.028 12.587 13.333 12.371 12.695 13.361 13.254 12.612 13.835 12.476 12.744 12.803 12.912 13.193 13.079 13.519 12.116 13.343 13.508 12.952 13.061 12.891 12.614 12.687 13.415 12.491 13.083 12.409 12.298 12.78 12.727 11.916 11.941 11.984 12.645 12.68 12.142 13.139 12.714 12.64 12.559 12.482 13.053 13.081 12.394 12.3 12.886 12.93 12.908 12.949 12.87 12.711 14.058 12.714 12.313 12.314 12.631 11.962 13.001 13.077 13.162 12.278 12.838 12.604 12.224 12.841 11.811 12.992 12.573 12.734 12.683 12.74 12.586 12.502 12.793 12.408 12.605 12.358 12.61 12.755 12.92 12.537 12.715 12.774 12.606 13.122 11.695 12.861 12.647 12.298 12.673 11.914 13.085 12.249 13.673 12.448 12.562 12.087 12.347 11.626 12.743 12.494 12.532 12.877 12.478 12.547 12.29 12.431 12.737 12.188 12.725 12.381 12.12 12.318 11.704 12.137 12.586 12.298 12.321 12.732 11.992 12.731 12.919 12.459 11.873 12.419 12.467 12.648 12.848 834.6032029_MZ PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z)) None None None None None None PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of docosapentaenoic acid at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the docosapentaenoic acid moiety is derived from animal fats and brain. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. 1-Adrenoyl-2-oleoyl-sn-glycero-3-phosphocholine; 1-Adrenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine; 1-Arachidonoyl-2-eicosenoyl-sn-glycero-3-phosphocholine; 1-Arachidonyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-Docosadienoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine; 1-Docosadienoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine; 1-Docosadienoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine; 1-Docosadienoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine; 1-Docosapentaenoyl-2-stearoyl-sn-glycero-3-phosphocholine; 1-Eicosadienoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine; 1-Eicosadienoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine; 1-Eicosadienoyl-2-meadoyl-sn-glycero-3-phosphocholine; 1-Eicosapentaenoyl-2-arachidonyl-sn-glycero-3-phosphocholine; 1-Eicosenoyl-2-arachidonoyl-sn-glycero-3-phosphocholine; 1-Eicosenoyl-2-eicsoate; 1-Eicosenoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine; 1-Eicosenoyl-2-eicsoic acid; 1-Eicsoate; 1-Eicsoatetraenoyl-2-eicosenoyl-sn-glycero-3-phosphocholine; 1-Eicsoic acid; 1-Erucoyl-2-stearidonoyl-sn-glycero-3-phosphocholine; 1-Homo-g-linolenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine; 1-Homo-gamma-linolenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine; 1-Meadoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine; 1-Oleoyl-2-adrenoyl-sn-glycero-3-phosphocholine; 1-Osbondoyl-2-stearoyl-sn-glycero-3-phosphocholine; 1-Stearidonoyl-2-erucoyl-sn-glycero-3-phosphocholine; 1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine; 1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphocholine; 1-Vaccenoyl-2-adrenoyl-sn-glycero-3-phosphocholine; 1-a-Linolenoyl-2-docosadienoyl-sn-glycero-3-phosphocholine; 1-alpha-Linolenoyl-2-docosadienoyl-sn-glycero-3-phosphocholine; 1-g-Linolenoyl-2-docosadienoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-docosadienoyl-sn-glycero-3-phosphocholine; GPCho(18:0/22:5); GPCho(18:0/22:5n3); GPCho(18:0/22:5n6); GPCho(18:0/22:5w3); GPCho(18:0/22:5w6); GPCho(18:1/22:4); GPCho(18:1n7/22:4n6); GPCho(18:1n9/22:4n6); GPCho(18:1w7/22:4w6); GPCho(18:1w9/22:4w6); GPCho(18:3/22:2); GPCho(18:3n3/22:2n6); GPCho(18:3n6/22:2n6); GPCho(18:3w3/22:2w6); GPCho(18:3w6/22:2w6); GPCho(18:4/22:1); GPCho(18:4n3/22:1n9); GPCho(18:4w3/22:1w9); GPCho(20:0/20:5); GPCho(20:0/20:5n3); GPCho(20:0/20:5w3); GPCho(20:1/20:4); GPCho(20:1n9/20:4n3); GPCho(20:1n9/20:4n6); GPCho(20:1w9/20:4w3); GPCho(20:1w9/20:4w6); GPCho(20:2/20:3); GPCho(20:2n6/20:3n6); GPCho(20:2n6/20:3n9); GPCho(20:2w6/20:3w6); GPCho(20:2w6/20:3w9); GPCho(20:3/20:2); GPCho(20:3n6/20:2n6); GPCho(20:3n9/20:2n6); GPCho(20:3w6/20:2w6); GPCho(20:3w9/20:2w6); GPCho(20:4/20:1); GPCho(20:4n3/20:1n9); GPCho(20:4n6/20:1n9); GPCho(20:4w3/20:1w9); GPCho(20:4w6/20:1w9); GPCho(20:5/20:0); GPCho(20:5n3/20:0); GPCho(20:5w3/20:0); GPCho(22:1/18:4); GPCho(22:1n9/18:4n3); GPCho(22:1w9/18:4w3); GPCho(22:2/18:3); GPCho(22:2n6/18:3n3); GPCho(22:2n6/18:3n6); GPCho(22:2w6/18:3w3); GPCho(22:2w6/18:3w6); GPCho(22:4/18:1); GPCho(22:4n6/18:1n7); GPCho(22:4n6/18:1n9); GPCho(22:4w6/18:1w7); GPCho(22:4w6/18:1w9); GPCho(22:5/18:0); GPCho(22:5n3/18:0); GPCho(22:5n6/18:0); GPCho(22:5w3/18:0); GPCho(22:5w6/18:0); GPCho(40:5); Lecithin; PC(18:0/22:5); PC(18:0/22:5n3); PC(18:0/22:5n6); PC(18:0/22:5w3); PC(18:0/22:5w6); PC(18:1/22:4); PC(18:1n7/22:4n6); PC(18:1n9/22:4n6); PC(18:1w7/22:4w6); PC(18:1w9/22:4w6); PC(18:3/22:2); PC(18:3n3/22:2n6); PC(18:3n6/22:2n6); PC(18:3w3/22:2w6); PC(18:3w6/22:2w6); PC(18:4/22:1); PC(18:4n3/22:1n9); PC(18:4w3/22:1w9); PC(20:0/20:5); PC(20:0/20:5n3); PC(20:0/20:5w3); PC(20:1/20:4); PC(20:1n9/20:4n3); PC(20:1n9/20:4n6); PC(20:1w9/20:4w3); PC(20:1w9/20:4w6); PC(20:2/20:3); PC(20:2n6/20:3n6); PC(20:2n6/20:3n9); PC(20:2w6/20:3w6); PC(20:2w6/20:3w9); PC(20:3/20:2); PC(20:3n6/20:2n6); PC(20:3n9/20:2n6); PC(20:3w6/20:2w6); PC(20:3w9/20:2w6); PC(20:4/20:1); PC(20:4n3/20:1n9); PC(20:4n6/20:1n9); PC(20:4w3/20:1w9); PC(20:4w6/20:1w9); PC(20:5/20:0); PC(20:5n3/20:0); PC(20:5w3/20:0); PC(22:1/18:4); PC(22:1n9/18:4n3); PC(22:1w9/18:4w3); PC(22:2/18:3); PC(22:2n6/18:3n3); PC(22:2n6/18:3n6); PC(22:2w6/18:3w3); PC(22:2w6/18:3w6); PC(22:4/18:1); PC(22:4n6/18:1n7); PC(22:4n6/18:1n9); PC(22:4w6/18:1w7); PC(22:4w6/18:1w9); PC(22:5/18:0); PC(22:5n3/18:0); PC(22:5n6/18:0); PC(22:5w3/18:0); PC(22:5w6/18:0); PC(40:5); Phosphatidylcholine(18:0/22:5); Phosphatidylcholine(18:0/22:5n3); Phosphatidylcholine(18:0/22:5n6); Phosphatidylcholine(18:0/22:5w3); Phosphatidylcholine(18:0/22:5w6); Phosphatidylcholine(18:1/22:4); Phosphatidylcholine(18:1n7/22:4n6); Phosphatidylcholine(18:1n9/22:4n6); Phosphatidylcholine(18:1w7/22:4w6); Phosphatidylcholine(18:1w9/22:4w6); Phosphatidylcholine(18:3/22:2); Phosphatidylcholine(18:3n3/22:2n6); Phosphatidylcholine(18:3n6/22:2n6); Phosphatidylcholine(18:3w3/22:2w6); Phosphatidylcholine(18:3w6/22:2w6); Phosphatidylcholine(18:4/22:1); Phosphatidylcholine(18:4n3/22:1n9); Phosphatidylcholine(18:4w3/22:1w9); Phosphatidylcholine(20:0/20:5); Phosphatidylcholine(20:0/20:5n3); Phosphatidylcholine(20:0/20:5w3); Phosphatidylcholine(20:1/20:4); Phosphatidylcholine(20:1n9/20:4n3); Phosphatidylcholine(20:1n9/20:4n6); Phosphatidylcholine(20:1w9/20:4w3); Phosphatidylcholine(20:1w9/20:4w6); Phosphatidylcholine(20:2/20:3); Phosphatidylcholine(20:2n6/20:3n6); Phosphatidylcholine(20:2n6/20:3n9); Phosphatidylcholine(20:2w6/20:3w6); Phosphatidylcholine(20:2w6/20:3w9); Phosphatidylcholine(20:3/20:2); Phosphatidylcholine(20:3n6/20:2n6); Phosphatidylcholine(20:3n9/20:2n6); Phosphatidylcholine(20:3w6/20:2w6); Phosphatidylcholine(20:3w9/20:2w6); Phosphatidylcholine(20:4/20:1); Phosphatidylcholine(20:4n3/20:1n9); Phosphatidylcholine(20:4n6/20:1n9); Phosphatidylcholine(20:4w3/20:1w9); Phosphatidylcholine(20:4w6/20:1w9); Phosphatidylcholine(20:5/20:0); Phosphatidylcholine(20:5n3/20:0); Phosphatidylcholine(20:5w3/20:0); Phosphatidylcholine(22:1/18:4); Phosphatidylcholine(22:1n9/18:4n3); Phosphatidylcholine(22:1w9/18:4w3); Phosphatidylcholine(22:2/18:3); Phosphatidylcholine(22:2n6/18:3n3); Phosphatidylcholine(22:2n6/18:3n6); Phosphatidylcholine(22:2w6/18:3w3); Phosphatidylcholine(22:2w6/18:3w6); Phosphatidylcholine(22:4/18:1); Phosphatidylcholine(22:4n6/18:1n7); Phosphatidylcholine(22:4n6/18:1n9); Phosphatidylcholine(22:4w6/18:1w7); Phosphatidylcholine(22:4w6/18:1w9); Phosphatidylcholine(22:5/18:0); Phosphatidylcholine(22:5n3/18:0); Phosphatidylcholine(22:5n6/18:0); Phosphatidylcholine(22:5w3/18:0); Phosphatidylcholine(22:5w6/18:0); Phosphatidylcholine(40:5)HMDB08056; HMDB08087; HMDB08120; HMDB08185; HMDB08218; HMDB08250; HMDB08281; HMDB08312; HMDB08313; HMDB08343; HMDB08344; HMDB08375; HMDB08407; HMDB08439; HMDB08472; HMDB08504; HMDB08568; HMDB08599; HMDB08600; HMDB08629; HMDB08630; HMDB08661; HMDB08694 None None None 12.002 11.534 11.884 11.849 11.738 12.481 12.366 11.672 12.038 11.837 11.842 12.127 11.98 11.775 11.351 11.705 12.094 11.768 11.808 11.54 12.159 11.792 12.34 11.861 12.358 11.932 12.576 11.617 12.47 12.591 11.504 11.738 12.234 12.016 11.614 12.289 12.117 12.278 11.92 11.644 12.581 11.956 12.156 11.783 11.34 11.858 12.13 11.696 12.568 11.475 11.788 12.549 12.045 12.228 11.773 12.143 12.091 12.129 12.326 12.034 11.524 11.667 12.555 12.097 11.777 12.133 11.553 11.665 12.204 12.159 12.172 12.188 11.859 12.378 11.673 12.002 11.686 12.192 11.884 12.617 11.949 11.418 13.12 11.797 12.035 11.818 11.547 11.684 12.138 11.628 11.693 11.667 11.94 11.857 11.525 12.022 12.098 11.828 11.938 11.994 11.453 11.924 12.108 11.784 12.184 12.212 11.899 11.851 12.341 12.146 12.142 11.564 12.158 11.58 11.475 11.557 11.883 11.926 12.459 11.831 12.281 12.144 12.097 11.789 12.052 11.144 11.1 11.869 11.935 12.02 11.875 12.009 12.132 11.944 11.841 11.738 11.816 11.495 11.479 12.326 11.601 11.685 12.345 11.672 11.931 12.084 11.408 12.596 11.978 11.978 11.909 12.286 11.903 11.741 12.235 12.083 11.747 11.858 12.127 12.149 12.252 11.877 11.768 11.572 12.259 12.165 11.992 12.069 12.416 11.518 11.711 11.876 11.939 12.246 11.369 11.75 12.125 11.97 11.647 12.191 11.683 11.794 11.703 11.836 11.777 11.631 11.804 11.703 12.029 11.741 11.88 11.951 11.388 11.611 11.838 11.705 12.191 11.707 11.817 12.399 11.844 11.842 11.923 12.245 12.074 11.891 11.84 12.028 12.247 11.972 11.893 11.812 11.86 12.09 11.644 11.902 11.657 12.083 11.904 11.899 11.134 11.022 11.698 12.263 11.97 11.77 11.161 11.269 12.153 12.501 11.632 11.997 12.051 12.302 12.079 11.952 12.131 11.908 11.907 11.932 11.742 11.609 11.89 11.455 11.753 11.564 12.195 11.494 11.856 12.378 11.912 11.974 12.01 11.692 11.543 12.435 11.397 12.208 11.826 12.266 12.062 12.103 11.73 12.466 12.214 11.942 11.931 11.96 11.53 12.363 11.895 11.465 12.022 12.281 11.661 12.125 12.17 11.251 11.944 11.904 12.101 11.639 11.503 12.093 12.105 12.087 12.367 11.808 12.098 12.283 11.975 11.924 11.694 11.749 11.832 11.533 12.34 11.545 11.766 11.739 12.96 11.902 11.904 11.486 11.626 11.466 11.878 12.187 13.038 12.131 11.413 11.651 11.86 11.956 11.745 11.706 11.689 11.809 11.928 11.622 12.069 11.847 12.267 11.731 11.949 12.061 11.924 11.887 12.226 11.368 11.963 11.739 12.247 11.964 12.026 12.331 11.836 12.504 11.865 12.214 12.019 11.744 11.667 11.897 11.29 12.156 12.042 11.701 11.741 11.601 11.869 11.93 11.776 12.062 12.277 12.084 11.841 12.278 12.026 11.46 11.785 11.564 12.05 12.255 11.863 12.141 12.251 12.254 12.33 11.877 11.895 12.03 11.797 11.661 11.58 12.549 11.804 12.798 12.49 12.15 12.091 12.51 11.775 11.971 11.733 12.231 11.624 11.781 11.778 12.05 11.997 12.374 11.57 11.708 12.05 12.405 11.666 11.509 11.964 12.027 12.311 11.702 12.127 12.045 12.562 12.084 11.974 11.802 11.81 12.563 12.251 12.421 12.093 11.463 11.544 11.861 12.074 11.716 11.453 12.35 12.111 12.034 11.952 11.651 12.02 11.243 12.129 12.006 12.013 11.918 11.873 12.571 11.791 11.829 11.975 11.958 12.378 11.726 11.791 12.035 11.67 12.412 11.821 11.984 11.965 12.08 11.866 11.701 13.168 12.357 12.195 12.07 11.834 11.758 11.697 11.777 11.661 11.563 11.817 11.681 11.882 12.033 11.894 12.199 12.06 11.472 11.873 11.014 11.911 11.969 11.638 11.86 12.074 12.237 11.897 11.71 12.797 11.801 12.296 12.048 11.871 11.972 11.617 11.73 12.197 12.094 11.714 12.418 12.063 11.99 11.719 12.176 12.122 12.014 12.347 11.881 12.154 12.406 11.997 12.066 11.903 11.871 12.214 11.889 11.908 11.876 11.684 12.066 11.864 11.555 12.182 12.447 11.614 11.703 11.781 11.494 12.076 12.433 11.557 11.667 11.686 11.997 11.846 11.713 12.347 12.068 11.79 11.869 11.877 11.943 12.436 12.823 11.815 11.702 12.389 11.94 11.514 12.079 12.114 12.015 11.69 12.018 11.707 11.593 11.736 12.257 11.947 11.775 11.891 12.521 11.824 11.748 11.698 11.637 12.111 11.719 11.727 12.024 11.8 12.034 12.753 11.797 12.705 11.728 12.123 11.573 12.276 12.432 12.912 11.91 11.645 11.921 11.63 12.295 11.679 11.745 11.592 11.686 11.931 13.286 11.69 11.486 11.851 11.676 12.88 11.446 11.483 11.765 11.688 11.993 11.695 11.784 11.806 12.166 11.598 11.649 11.68 12.133 12.132 11.698 11.762 11.934 11.63 11.539 11.626 13.105 11.923 12.028 884.1505885_MZ Phenylacetyl-CoA Un 1.0 None None None None C29H42N7O17P3S None None None 11.071 10.729 10.879 11.133 10.887 11.221 10.81 11.039 10.962 10.344 10.95 10.791 11.026 10.954 10.94 11.024 10.853 10.996 10.995 10.781 11.441 10.949 10.967 10.897 10.685 10.952 10.677 10.792 11.301 10.829 10.784 10.744 10.858 10.921 11.104 10.983 10.924 10.933 10.931 10.996 10.867 11.068 11.142 11.172 10.666 11.04 11.536 10.87 10.935 10.907 11.09 12.975 10.881 10.936 11.082 10.751 10.86 10.943 11.191 10.899 10.923 10.866 11.135 10.717 10.811 10.818 10.902 10.935 10.793 11.013 11.859 11.659 11.05 10.87 10.777 11.069 10.896 10.649 11.282 11.25 10.992 12.138 11.154 10.885 11.131 10.787 11.809 11.165 11.092 10.947 10.92 10.839 11.165 11.018 10.858 10.986 11.383 11.087 11.04 11.102 10.744 11.16 11.543 11.299 11.184 12.428 11.893 10.966 11.07 10.931 10.874 10.782 10.906 10.908 10.832 11.074 10.735 10.851 11.243 10.923 10.822 10.957 11.415 10.72 11.005 11.232 11.178 10.902 10.883 10.77 11.33 11.0 10.848 11.09 10.896 11.59 11.411 11.557 11.759 11.176 10.704 10.798 11.898 10.609 11.425 12.22 11.019 11.283 10.664 11.018 11.082 10.372 11.087 10.942 10.726 11.12 10.835 11.031 11.084 10.832 10.984 10.97 10.974 11.128 11.226 10.966 10.614 11.04 11.019 11.132 11.134 10.952 10.735 11.077 10.814 10.99 10.773 11.166 10.914 10.994 11.137 11.176 11.038 11.032 11.163 10.553 10.82 11.266 11.037 11.676 11.047 11.212 11.114 11.131 10.992 11.298 11.491 10.911 10.665 11.03 10.98 11.107 10.849 10.993 10.969 11.051 11.034 10.891 10.903 11.019 10.938 10.841 11.294 10.939 11.194 10.859 10.701 11.043 10.966 10.8 11.153 10.996 10.881 11.294 10.911 11.122 11.612 11.575 11.466 10.946 10.965 11.9 11.057 11.073 11.02 10.893 11.069 11.382 10.757 11.37 11.019 10.978 10.875 11.076 10.554 10.892 11.244 11.18 11.003 10.854 11.029 11.14 11.253 11.034 10.754 10.786 10.852 11.495 11.199 10.902 10.968 10.801 11.11 10.787 11.247 10.851 10.98 10.84 10.936 10.863 10.82 10.959 11.027 10.788 11.184 11.018 11.447 10.937 10.891 11.111 11.207 11.138 10.991 10.916 10.816 10.758 11.132 11.11 11.026 10.89 11.01 11.138 10.922 10.78 10.868 10.947 10.961 10.914 10.706 11.04 10.577 11.168 10.807 10.939 10.972 10.975 11.321 10.977 10.738 10.805 10.843 11.082 11.208 11.079 11.077 11.329 11.252 11.112 10.891 11.19 10.904 10.797 10.97 11.287 11.527 11.164 11.223 11.165 10.89 10.803 10.817 11.192 11.271 11.046 11.156 10.948 11.242 11.669 10.989 11.075 11.077 11.257 10.973 10.937 10.895 11.069 11.222 10.942 10.979 10.74 11.188 11.255 10.943 10.773 11.369 11.108 10.949 10.639 11.863 10.977 10.968 11.114 10.656 10.87 10.992 11.166 10.916 11.256 10.975 11.073 11.263 11.144 11.287 11.241 11.01 11.099 11.071 10.855 10.785 11.038 11.078 11.047 11.197 11.303 11.263 10.963 10.704 11.077 11.283 10.977 10.944 11.149 10.833 10.951 11.071 10.984 10.968 11.34 11.078 10.983 10.997 11.09 10.689 11.117 11.086 11.012 10.876 11.116 11.092 10.898 11.416 10.76 10.756 11.112 11.23 11.087 10.982 11.011 10.505 10.954 11.132 11.399 11.043 10.996 11.025 11.012 11.096 11.096 10.808 10.798 11.191 11.237 10.859 10.975 11.055 11.03 11.211 11.114 11.142 11.311 12.766 11.342 10.792 11.055 10.631 11.173 11.189 12.528 10.848 10.913 10.705 10.835 10.968 11.749 11.276 10.613 10.971 10.965 11.167 11.102 10.963 10.913 10.928 11.067 10.957 11.136 10.778 10.541 10.973 10.758 11.057 11.002 10.721 11.091 10.883 11.151 11.095 10.783 10.856 10.91 11.032 11.295 10.86 10.964 10.989 10.915 11.271 10.939 11.022 10.834 10.62 11.012 11.091 10.957 11.298 11.263 11.119 11.153 10.728 10.812 10.946 10.893 10.799 11.412 11.022 10.839 10.958 11.16 10.824 10.882 10.959 10.839 11.151 11.096 11.18 10.964 11.065 11.164 10.822 10.896 10.884 10.897 10.813 11.366 10.933 11.064 11.072 11.063 11.015 11.12 10.937 10.861 11.049 10.821 10.775 11.01 10.77 11.24 11.026 11.277 11.08 11.147 11.164 11.017 10.935 10.814 10.921 10.793 11.301 10.979 11.06 11.023 10.966 10.911 10.569 10.895 10.796 11.133 10.946 11.66 10.759 11.214 10.927 11.05 10.947 11.099 11.268 10.729 11.155 10.926 13.052 11.048 11.003 11.226 11.426 10.865 10.902 10.696 10.805 11.023 10.677 10.865 11.006 10.974 10.833 10.84 10.916 10.97 11.421 11.014 11.251 10.942 10.663 10.839 10.847 10.816 11.242 11.094 11.054 10.973 10.798 10.915 11.019 10.728 10.908 10.984 10.945 10.782