metabolite_name HS_S12542 HS_S12543 HS_S12544 HS_S12545 HS_S12546 HS_S12547 HS_S12548 HS_S12549 HS_S12550 LS_S12554 LS_S12555 LS_S12556 LS_S12557 LS_S12558 LS_S12559 LS_S12560 LS_S12561 LS_S12562 xylulose NIST 1162 1486 1241 1796 1226 1133 1728 1269 1687 1138 1419 1214 1039 1881 1048 1299 1162 1336 xylose 6580 7577 4908 5008 3016 6531 7182 5518 4134 11519 8122 15930 8467 5557 14394 2080 5866 13364 xylitol 9340 11224 6331 14338 4119 2067 5131 6718 12013 5554 8763 6029 2832 7746 4671 9139 3699 3752 xanthosine 439 1251 711 819 2956 754 214 2809 1830 815 559 753 896 2227 824 797 175 537 valine 712966 812069 836579 651126 730996 792822 1091601 828984 634501 957123 822747 651049 670378 805629 786696 837920 831715 794873 uric acid 65629 89544 33370 22392 92299 71164 76594 68732 43252 59883 28535 41632 51765 79960 41429 47908 19964 40530 urea 67485 925751 1666888 1883824 1519477 2101925 2446383 488656 10832 2072883 68671 25166 6221 1749051 1697890 1346893 17739 34507 uracil 14652 14290 12514 26081 10789 8878 12880 8471 19711 9221 9083 12497 7399 23127 7903 9478 6882 7787 UDP-glucuronic acid 705 1636 859 927 408 667 1311 813 1829 2019 1269 813 851 563 1185 386 921 1031 tyrosine 142571 143152 172695 126737 141646 151901 225035 136129 160689 112748 160003 162268 124956 143723 155159 154387 105393 155679 tryptophan 57777 24810 41647 6110 85409 9828 99722 71773 10084 49785 8576 31195 68644 21011 83391 56969 4608 7197 trans-4-hydroxyproline 10939 13950 20170 22863 8220 21125 18437 10671 24706 12957 23230 28018 7104 18212 22247 27489 35164 19593 tocopherol alpha- 9872 10569 9707 10457 11346 11272 14696 10116 14695 16427 13994 15379 16565 9927 14806 11866 9348 10266 thymine 1275 713 1814 1069 1184 627 1870 554 1069 740 1134 876 631 837 857 1301 1066 1285 thymidine 39512 25483 38646 17156 41217 30880 49185 37479 24613 36021 43687 43639 30365 19820 36250 41727 39781 38906 threonine 188993 219554 250628 164802 201213 230340 284462 201772 202884 214504 189265 134216 173605 193492 167233 185571 189518 209544 threonic acid 7074 6832 3811 3956 7945 4156 10595 6564 4607 7111 11468 8266 8521 7250 15342 8034 4226 5989 taurine 1887 12091 1388 54 10346 11127 4716 563 34 4175 45 30 20 13954 2104 232 2660 37 tagatose 2549 3368 3008 3756 3327 2273 4994 1687 3853 150 3818 2432 2600 3209 2586 1829 2555 2966 sulfuric acid 117 5432 3112 1073 310 1816 655 10323 762 15135 1643 1139 957 10683 2150 94148 151069 994 sucrose 360 1323 154 275 283 242 656 251 503 265 447 310 289 204 443 180 587 1189 succinic acid 183160 334700 81860 198110 200091 114545 185502 168180 187314 182441 249871 237014 127813 206005 147499 230558 98254 124894 stearic acid 340388 459755 373312 380020 334250 448374 441500 339774 647213 487513 475634 389053 500437 519670 581617 460313 564331 549477 sorbitol 8528 14564 8327 1431 2531 11105 7734 9279 8142 6513 13596 1777 5570 6340 3157 11950 6803 3897 sophorose 126 192 188 168 149 148 205 251 187 213 188 208 112 123 144 152 74 140 shikimic acid 62137 95091 74301 115627 35521 69678 96830 27095 127496 153477 63019 44586 109242 67831 71790 20193 55037 73360 serine 210111 219769 279925 256545 230645 240164 342906 209721 338600 243434 202392 309316 261366 247883 190353 190937 221521 218981 ribose 5354 11463 1317 7854 6337 6449 9634 6125 6371 8692 11391 9071 7074 6932 9546 9620 6017 8163 ribonic acid 1050 1319 486 884 950 1379 859 905 952 1196 999 1037 941 361 784 802 734 926 ribitol 2298 640 1047 3578 1618 1559 1852 1619 2534 2003 681 1931 1526 1887 1111 2000 1246 1366 pyruvic acid 39727 39996 50564 45326 46743 45758 71553 53333 53197 48473 54738 46729 45420 45383 29480 57653 52145 68280 pyrophosphate 1084 2538 1635 1265 1217 2913 2475 619 1660 1665 329 506 1422 2518 513 85 2073 609 putrescine 303 1254 467 398 602 1145 572 332 631 417 448 216 482 1226 201 262 551 714 pseudo uridine 11397 7303 3809 2830 7853 6826 4852 7094 2040 7536 1562 900 7884 6616 5996 3471 3257 7105 propane-1,3-diol NIST 13798 13804 15662 14070 15068 14765 22954 14711 11672 15786 16723 13438 13899 13040 16258 14456 13078 14005 proline 110183 31165 150810 190354 101911 213483 144329 121881 191653 68782 200089 177702 187123 174259 65615 115097 51649 172221 pipecolinic acid 3297 2165 2497 1199 2741 2590 3564 3427 1499 4637 1668 1202 1788 2187 3081 2829 2282 1895 pinitol 233 195 172 199 1312 192 502 171 202 205 231 158 183 159 276 134 165 241 phosphoethanolamine 377 506 438 1601 731 1891 1231 394 2136 517 757 637 1307 1011 447 311 880 949 phosphoenolpyruvate 1393 1823 2788 5324 1538 892 1415 722 5425 979 485 776 1001 2034 641 371 845 323 phosphate 748349 787091 759075 883020 680411 758213 996222 651856 915327 735850 969881 824149 823216 823484 567768 529624 686815 857920 phenylethylamine 9120 15115 9028 8844 8179 4704 12061 8333 10860 7215 6544 9993 9128 10924 6377 5569 7305 5737 phenylalanine 111132 133474 129435 131887 110323 119202 152554 105066 136205 133542 159328 152875 127119 124760 118583 108159 92094 130389 pelargonic acid 22093 29874 14916 27379 18367 45539 28651 34238 29588 27217 22365 28549 31235 33878 25614 11199 19727 33175 parabanic acid NIST 2959 7694 2377 9351 2547 7524 4937 2347 11842 5873 11917 4688 5166 8383 2093 1974 8059 17746 pantothenic acid 1581 1663 803 1636 1334 1163 1750 1255 1460 1280 354 1997 1787 1476 1143 1202 1037 1210 palmitoleic acid 619 1340 2229 2166 209 464 1146 1559 1768 2083 1896 1337 887 1806 1564 1329 1466 1482 palmitic acid 69058 78489 85981 91020 64257 82143 89249 69803 106855 95182 82565 76882 88963 98486 92433 71017 92815 91411 oxoproline 582169 580898 633320 605598 554312 557018 848819 687600 607910 705804 586574 806487 579334 528955 630762 819367 1024156 525517 oxalic acid 62027 231012 103153 317735 77393 205362 158967 51283 354042 161739 512723 154526 152558 240058 56388 45773 227411 630718 orotic acid 344 508 435 577 429 466 495 314 644 436 705 398 384 608 285 267 554 861 ornithine 106720 102733 108769 18480 109744 103177 130523 100083 39967 113481 15917 15638 94392 98920 107732 218709 174011 69976 nicotinic acid 1427 11540 2107 16648 3796 13428 4463 1600 20321 5409 15723 7221 8482 8964 1033 1068 8967 31754 N-acetylornithine 1978 4988 1044 1700 2496 2473 2853 1800 1938 2882 1704 1217 1146 1927 1993 639 317 2215 N-acetylglycine NIST 3350 3182 2505 2100 2334 3409 3632 2208 2706 3898 3929 2612 3539 3354 1978 2657 2870 2895 N-acetylglucosamine 5038523 4791217 5381542 5384759 5495417 6097235 1577874 5418221 4930030 4252389 3298978 4956572 5455299 4735666 6186337 4836194 5489357 5449961 n-acetyl-d-hexosamine 614 561 413 892 500 397 465 538 723 458 615 414 343 547 426 496 380 348 N-acetyl-5-hydroxytryptamine 373585 268622 657511 675951 237326 293552 492213 386808 477343 412481 309530 389788 248446 326275 362833 313916 201657 222729 myristic acid 4136 4230 6118 6090 3920 4298 5760 3815 6398 6484 5334 4145 4903 7186 5986 4542 6616 6057 myo-inositol 109028 115690 94710 112555 98436 128851 171956 88819 132993 128198 110034 113745 106289 84948 87259 76174 91838 115504 methyl O-D-galactopyranoside 2821 5079 2517 2863 2617 5140 4054 3256 15026 7055 7596 4429 8593 1912 2558 3798 5519 6120 methionine 53777 56889 71679 53903 50861 45260 79124 47316 50292 58926 57163 32951 46247 63328 49997 41283 56366 60184 methanolphosphate 1541 2292 1463 2230 1729 2003 2862 1488 2035 2954 1991 778 2661 1822 1899 680 1684 1655 mannose 179506 168328 137632 130402 167057 203188 215664 103325 137635 173641 223931 208058 204877 159346 170337 101124 151021 168018 maltose 639 1303 330 445 1181 618 748 857 665 680 1215 1210 638 473 951 1153 546 1228 malic acid 23049 33724 15622 28080 24950 18919 30174 20934 23187 25958 27484 22688 18925 30352 16166 22760 17756 16929 lyxitol 1783 3642 3125 1921 3846 3751 3967 3625 2909 3097 3602 3488 3220 1390 2885 3414 2822 3880 lysine 53357 95883 69290 94736 86285 138634 108624 62074 120314 119766 17497 47264 136453 106960 105749 94781 82689 87792 linoleic acid 8442 7363 13570 16282 6262 6156 11937 7933 14124 9204 10902 6298 8522 16562 8570 5415 10750 10563 lignoceric acid 778 1398 937 890 836 1162 2126 1154 1383 1074 911 1004 1305 2089 1031 895 1216 1206 levoglucosan 1085 997 1333 1887 841 788 1374 1361 913 2305 2160 938 1452 969 1411 1247 1033 1502 leucine 701310 836346 828258 628409 642002 765131 949964 774576 650325 925955 728080 639930 643465 808493 731031 784568 590345 569281 lauric acid 3686 6146 4060 2907 4494 5515 5594 3044 6835 6279 2860 4822 5927 2180 3626 3065 9915 7572 lactic acid 2642929 2854292 1880404 2369663 3040654 1854121 3114774 2760560 2379243 2084829 3302691 3068145 2388576 2774416 2278732 2989969 1949457 2431543 lactamide 1699 2080 1325 1501 2383 1612 1733 2374 1785 1651 1037 2774 811 1507 1456 2764 1810 1545 isothreonic acid 4785 1289 2446 2986 4162 5196 3577 3477 4030 3575 2812 3120 3462 2237 2649 2667 2770 2764 isoribose 150 797 179 759 172 457 277 99 930 499 186 240 599 739 165 90 534 247 isoleucine 315117 367774 326984 302307 322345 350482 452261 308899 296407 421409 318126 299009 307310 334094 346189 329334 315216 290907 isohexonic acid 453 646 281 483 446 492 559 415 147 672 613 656 234 487 384 335 350 566 isocitric acid 10495 12900 11435 14932 7920 10875 12698 11257 14255 13610 11027 10198 11489 11798 10753 6336 10038 12440 indole-3-propionic acid 8171 7650 9381 7270 5529 7645 6446 7898 6789 8385 7899 10031 6366 5123 9821 4724 5333 5735 hydroxylamine 64213 141317 76589 59740 93589 187142 125071 65603 133374 153977 54552 144359 186376 111120 99221 38757 123259 66305 hydroxycarbamate NIST 5558 31590 7060 25866 10507 34097 14337 5155 35055 28853 16631 19957 32130 23157 6768 4537 23954 16397 hippuric acid 838 1742 1380 1907 1973 1675 1640 797 1964 3152 3134 1298 1834 1525 2444 960 304 4133 hexuronic acid 6097 6320 1409 2713 3249 7996 6809 6944 5548 5820 9375 5138 3592 3445 6212 6569 5826 6642 hexadecane 9961 18556 6881 9010 7485 6565 22319 5619 9629 12973 11633 12581 19965 13981 14147 13494 9530 11666 heptadecanoic acid 3280 5525 5533 4784 3079 3591 5632 3526 3390 6417 4689 4468 5874 8211 3747 4932 6046 5502 glycolic acid 5661 6920 6439 7144 3597 6585 7510 5059 6321 7872 6867 6171 6668 5051 5636 5115 5062 6330 glycine 997720 459215 933656 568459 660416 492926 909133 816421 519411 737249 949759 623632 554299 544442 717303 878099 1087150 584590 glycerol-alpha-phosphate 7434 19748 16128 18154 10337 14634 13345 17872 14874 21198 19819 3850 18777 6653 5308 6982 18384 13840 glycerol 317857 371697 358701 641762 271065 196450 289734 278671 454252 234142 360230 260278 235451 427398 213404 298385 251381 220317 glyceric acid 3513 5422 3045 3365 4882 3987 3951 4287 3998 5123 8486 5670 5825 4251 1185 4213 4392 6513 glutaric acid 1706 2599 809 1077 2120 785 2752 1671 1249 2209 2478 2072 1710 1232 1871 2144 1326 2285 glutamine 12549 12506 13543 1676 17829 13021 15775 6252 2957 9827 363 186 4530 17019 13067 2537 810 2421 glutamic acid 181165 300209 169038 177294 268856 227357 354331 243700 190750 282175 296813 308087 255414 259170 203758 209755 152111 238347 glucose-6-phosphate 641 1473 1989 960 744 1192 817 382 1814 481 1325 1108 931 895 1238 904 1327 1018 glucose-1-phosphate 3652 6042 4430 4347 4047 4006 6536 5418 5455 6623 16221 5727 3954 3546 4242 5004 4502 12295 glucose 98486 198161 79241 96174 157948 140025 170778 157144 125401 134750 256978 217116 161548 104623 143228 175062 98566 132064 fumaric acid 7744 9189 4507 2602 8496 7238 8752 6641 6822 9350 8946 8813 7018 7514 6570 7516 7504 7296 fucose 1476 1395 496 1782 1264 1899 1385 1565 1957 1878 1563 2130 1545 1093 1709 1559 1671 1118 fructose 1879 3559 1936 3537 2799 2389 3707 1837 2922 2513 4128 1151 1624 3211 1460 1760 1771 2874 ethanolamine 24258 30018 21168 65689 24659 28922 27328 14964 58517 28298 20947 22335 3338 28582 16093 13169 15212 20183 erythronic acid lactone 1281 2513 1540 2175 1214 816 2363 1598 2646 2218 2695 1832 1479 965 929 1077 2673 3456 erythritol 5207 3992 2180 4601 4706 5189 4190 4950 5573 4629 4798 4969 4497 4564 3829 3674 3785 4412 dehydroascorbic acid 2911 4285 5280 11110 2019 4341 4186 2922 4072 3409 3521 2647 2540 3050 1523 2855 5199 2780 cytosin 9327 8217 12786 7807 12535 6943 15797 14600 7322 487 15805 11625 9248 6844 13669 12329 7486 2746 cysteine 30744 37237 33411 12001 28494 30088 47215 28170 17796 45839 21056 12608 20834 36282 23583 22408 27138 35746 cyanoalanine 2695 2538 3148 2881 2804 3000 4272 2316 2800 3253 2327 2212 2429 3280 1874 3050 3545 3364 creatinine 415936 175073 379436 203631 364224 207598 467105 342675 227334 270754 100491 261544 249583 209076 266171 293407 136243 44372 conduritol-beta-epoxide 10587 6751 7809 7971 7437 10917 12767 7621 9119 5236 7935 6815 4948 4143 5451 5046 4718 8567 citrulline 12161 3256 14788 5777 14453 14035 21566 13354 10014 14130 5004 6476 12642 14620 14809 11496 10422 14724 citric acid 369471 343327 307657 369344 350822 383575 425324 358792 387474 400040 398100 356632 385589 354045 304197 281530 275130 381074 cholic acid 256 619 2497 2013 920 789 1484 997 2461 886 1755 1184 989 834 2118 794 1264 2248 cholesterol 353117 341256 425003 355256 357100 452052 504259 357813 511189 472042 459583 417025 462157 377240 422016 348669 360190 381088 capric acid 918 1336 980 1378 970 1576 1456 911 1418 1327 994 1366 1440 1100 1154 969 1588 1260 biphenyl 705 1786 900 811 837 1098 2008 484 776 1440 558 431 936 1836 650 363 394 743 beta-sitosterol 3369 6668 3857 5403 5648 8496 9350 5639 9638 3085 4055 1299 5120 3467 5610 3576 4114 4396 beta-alanine 27891 24748 25734 32150 31753 33023 45419 16898 34296 28810 25121 27488 36950 23200 23072 11094 5818 17387 benzoic acid 25854 31851 26389 32098 27887 40597 42304 24664 37289 37848 34847 33110 36353 32823 26322 27312 37137 55540 aspartic acid 44681 66730 55129 54667 32766 42155 47406 38656 39385 56135 41756 25571 27386 50326 30283 22622 39584 26321 asparagine 8894 4262 6284 2417 9722 3712 9044 9845 6546 5866 2162 3935 4056 3637 7107 9384 5862 2942 ascorbic acid 2400 2441 2005 5436 1045 1474 2614 1275 1889 1763 10323 1308 1415 985 945 1239 1059 6075 arachidonic acid 10531 9738 12081 13097 9652 8699 11947 8831 12531 8042 10176 8637 10458 781 8109 4880 8914 11458 aminomalonate 12761 32359 13168 29392 15475 31343 29382 2352 41467 37912 34112 30025 54468 38138 8860 8682 35812 35600 alpha-ketoglutarate 6107 8685 8444 11448 11060 7834 16784 10207 9400 9646 10886 11506 10744 9654 9531 8498 9592 11924 alpha-aminoadipic acid 1084 709 204 220 758 453 954 1116 227 574 378 366 466 1091 617 944 385 457 alloxanoic acid NIST 136 1148 191 1239 306 1205 672 129 1717 822 2175 754 1022 1185 132 142 1097 3094 allantoic acid 7492 4645 3988 2573 6353 5897 6183 2592 3243 3434 3336 2838 3082 1849 1789 925 2217 1846 alanine 1025731 968992 1462000 941958 1187464 920680 1539006 1175428 1056494 1075340 1066236 918673 727024 1133221 969392 1231865 1127221 1233044 adenosine-5-monophosphate 312 4609 1202 1724 355 631 1301 409 1904 611 785 548 433 1845 326 115 1653 2123 aconitic acid 1892 1976 1539 1928 1415 2090 1833 1746 2027 2490 1178 2577 2271 1776 1666 1488 1705 1079 6-deoxyglucose 6416 12124 4188 15091 4815 12996 5449 5029 21927 3376 7193 6326 4510 8806 5591 5853 8451 6384 6-deoxyglucitol 3774 8051 4820 5172 3356 4983 6095 2997 8049 9745 2651 3918 4329 4111 5985 2219 2773 5844 4-hydroxybutyric acid 6397 8145 5338 9421 6197 9537 8828 4967 9260 9565 4364 7145 8733 9426 4994 5738 7849 3605 3-phosphoglycerate 1742 2790 3701 5893 1665 1885 2038 1586 4650 1372 2172 1217 1988 3842 448 602 2062 1907 3-hydroxybutyric acid 949225 601106 265594 574982 416524 620377 394197 497820 349291 996344 839563 568396 1075407 628551 528396 623880 834287 565766 3-hydroxy-3-methylglutaric acid 388 499 239 501 404 413 364 351 357 516 487 393 502 419 348 400 468 277 3-aminoisobutyric acid 1513 1725 1389 1545 2084 1593 3328 952 2304 2092 1889 1751 2179 3974 488 520 147 1099 2-piperidinobenzonitrile NIST 986 3866 2117 5009 2776 4080 3990 1619 5667 3163 5648 2789 2784 4309 1688 889 1240 5696 2-hydroxyglutaric acid 1139 1224 263 1533 1775 1063 1544 846 1391 1332 1258 1469 1171 1899 189 1016 648 1070 2-hydroxybutanoic acid 50405 60041 19421 25927 45775 28403 44636 24619 29786 39104 41251 22763 34457 13109 40244 30705 50092 43881 2-deoxytetronic acid 1907 1223 1151 1366 1283 1729 1636 1406 1433 1613 1617 1556 1406 1178 1196 1070 1084 320 2-deoxypentitol NIST 1415 1259 762 1420 973 914 1124 857 1062 1057 1768 1188 1063 1286 815 834 945 851 2-aminobutyric acid 63222 60084 65472 32668 49395 61245 65841 31081 21904 72960 41221 28573 37903 61383 64385 46735 74784 35987 2,4-diaminobutyric acid 10858 3076 4256 3166 1781 3178 4527 6083 4062 2697 15524 906 2610 5235 9743 5471 2673 4990 2,3-dihydroxybutanoic acid NIST 4424 4280 3534 3482 4249 5104 4849 3666 4183 3901 4798 3918 4777 3282 2891 2932 3387 2918 1,3,5-trimethylcyanuric acid 35068 37023 37334 47027 35527 54609 57055 33000 47856 48243 47877 43550 46944 38522 38701 32296 42639 38568 2,5-dihydroxypyrazine NIST 13414 13369 12349 10588 10087 12052 15572 12465 14739 20937 10793 12979 16216 7498 11546 8911 8675 11315 metabolite_name retention index quantified m/z PubChem ID KEGG ID InChI Key BB id xylulose NIST 553450 173 439205 C00312 LQXVFWRQNMEDEE-PYHARJCCSA-N 31632 xylose 543267 103 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N 169 xylitol 567437 217 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N 5857 xanthosine 926133 325 64959 C01762 UBORTCNDUKBEOP-UUOKFMHZSA-N 104466 valine 313502 144 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N 3 uric acid 730691 441 1175 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N 23 urea 326574 189 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N 3256 uracil 385816 241 1174 C00106 ISAKRJDGNUQOIC-UHFFFAOYSA-N 3023 UDP-glucuronic acid 587601 217 17473 C00167 HDYANYHVCAPMJV-LXQIFKJMSA-N 7831 tyrosine 671252 218 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N 16 tryptophan 780482 202 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N 14 trans-4-hydroxyproline 484934 140 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N 97 tocopherol alpha- 1066526 237 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N 72408 thymine 420133 255 1135 C00178 RWQNBRDOKXIBIV-UHFFFAOYSA-N 1692 thymidine 349402 170 5789 C00214 IQFYYKKMVGJFEH-XLPZGREQSA-N 87703 threonine 408777 218 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N 171298 threonic acid 497572 292 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N 172 taurine 556690 326 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N 411 tagatose 636627 307 439312 C00795 LKDRXBCSQODPBY-OEXCPVAWSA-N 3356 sulfuric acid 282411 227 1118 C00059 QAOWNCQODCNURD-UHFFFAOYSA-N 12266 sucrose 912704 271 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N 16661 succinic acid 370608 247 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N 161 stearic acid 787622 117 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N 13 sorbitol 667922 217 5780 C00794 FBPFZTCFMRRESA-JGWLITMVSA-N 162 sophorose 962064 307 441432 C08250 HIWPGCMGAMJNRG-BTLHAWITSA-N 132242 shikimic acid 611100 204 8742 C00493 JXOHGGNKMLTUBP-HSUXUTPPSA-N 286 serine 395020 218 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N 25 ribose 553135 217 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N 1662 ribonic acid 599680 292 5460677 C01685 QXKAIJAYHKCRRA-BXXZVTAOSA-N 1683 ribitol 575497 217 827 C00474 HEBKCHPVOIAQTA-ZXFHETKHSA-N 7362 pyruvic acid 211668 174 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N 583 pyrophosphate 547021 451 1023 C00013 XPPKVPWEQAFLFU-UHFFFAOYSA-N 88522 putrescine 588119 174 1045 C00138 KIDHWZJUCRJVML-UHFFFAOYSA-N 21703 pseudo uridine 813899 217 15047 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N 1688 propane-1,3-diol NIST 214380 177 10442 C02457 YPFDHNVEDLHUCE-UHFFFAOYSA-N 282 proline 364523 142 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N 171970 pipecolinic acid 404121 156 6931662 HXEACLLIILLPRG-RXMQYKEDSA-N 2448 pinitol 624716 260 164619 DSCFFEYYQKSRSV-FEPQRWDDSA-N 115876 phosphoethanolamine 603912 299 1015 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N 1723 phosphoenolpyruvate 518184 211 58114173 C00074 DTBNBXWJWCWCIK-UHFFFAOYSA-N 1685 phosphate 345365 314 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N 4 phenylethylamine 510327 174 1001 C05332 BHHGXPLMPWCGHP-UHFFFAOYSA-N 2005 phenylalanine 537804 218 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N 33 pelargonic acid 399229 117 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N 50 parabanic acid NIST 464991 100 67126 C00802 ZFLIKDUSUDBGCD-UHFFFAOYSA-N 4944 pantothenic acid 690887 291 6613 C12276 GHOKWGTUZJEAQD-ZETCQYMHSA-N 31356 palmitoleic acid 706508 311 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N 96 palmitic acid 713809 313 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N 11 oxoproline 485935 156 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N 10 oxalic acid 260513 190 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N 4923 orotic acid 586317 254 967 C00295 PXQPEWDEAKTCGB-UHFFFAOYSA-N 18492 ornithine 529384 142 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N 46167 nicotinic acid 353934 180 938 C00253 PVNIIMVLHYAWGP-UHFFFAOYSA-N 4939 N-acetylornithine 697086 174 439232 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N 4931 N-acetylglycine NIST 356109 174 10972 OKJIRPAQVSHGFK-UHFFFAOYSA-N 97747 N-acetylglucosamine 846223 232 439281 C00645 OVRNDRQMDRJTHS-ZTVVOAFPSA-N 95163 n-acetyl-d-hexosamine 746341 319 24139 C03878 OVRNDRQMDRJTHS-FMDGEEDCSA-N 1674 N-acetyl-5-hydroxytryptamine 846132 93 903 C00978 MVAWJSIDNICKHF-UHFFFAOYSA-N 97624 myristic acid 634414 285 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N 127 myo-inositol 730022 305 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N 1741 methyl O-D-galactopyranoside 630836 204 94214 C03619 HOVAGTYPODGVJG-VOQCIKJUSA-N 14758 methionine 483560 176 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N 45 methanolphosphate 289520 241 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N 5393 mannose 645856 205 18950 C00159 WQZGKKKJIJFFOK-QTVWNMPRSA-N 70 maltose 946601 204 439186 C00208 GUBGYTABKSRVRQ-PICCSMPSSA-N 1979 malic acid 463180 233 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N 1391 lyxitol 573587 217 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N 233 lysine 663483 156 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N 12 linoleic acid 777414 150 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N 165 lignoceric acid 978597 132 11197 C08320 QZZGJDVWLFXDLK-UHFFFAOYSA-N 104210 levoglucosan 569637 204 2724705 TWNIBLMWSKIRAT-VFUOTHLCSA-N 3169 leucine 345575 158 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N 171969 lauric acid 547906 117 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N 49 lactic acid 217657 191 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N 80 lactamide 265698 232 94220 SXQFCVDSOLSHOQ-UHFFFAOYSA-N 415 isothreonic acid 489385 292 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N 1679 isoribose 558730 217 10975657 SRBFZHDQGSBBOR-SOOFDHNKSA-N 3252 isoleucine 359251 158 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N 15 isohexonic acid 698302 333 604 RGHNJXZEOKUKBD-UHFFFAOYSA-N 100866 isocitric acid 617338 245 5318532 C00451 ODBLHEXUDAPZAU-ZAFYKAAXSA-N 32122 indole-3-propionic acid 732249 202 3744 GOLXRNDWAUTYKT-UHFFFAOYSA-N 112556 hydroxylamine 255241 146 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N 139 hydroxycarbamate NIST 325318 278 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M 130396 hippuric acid 636836 206 464 C01586 QIAFMBKCNZACKA-UHFFFAOYSA-N 33211 hexuronic acid 667373 160 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N 4554 hexadecane 525964 85 11006 DCAYPVUWAIABOU-UHFFFAOYSA-N 120765 heptadecanoic acid 751309 117 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N glycolic acid 227636 177 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N 1971 glycine 368707 248 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N 6 glycerol-alpha-phosphate 590747 357 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N 1687 glycerol 344466 205 753 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N 30 glyceric acid 377495 189 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N 48 glutaric acid 421596 261 743 C00489 JFCQEDHGNNZCLN-UHFFFAOYSA-N 16952 glutamine 600315 156 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N 18 glutamic acid 529100 246 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N 28 glucose-6-phosphate 810287 387 439427 C01172 NBSCHQHZLSJFNQ-VFUOTHLCSA-N 296 glucose-1-phosphate 594647 217 65533 C00103 HXXFSFRBOHSIMQ-VFUOTHLCSA-N 3167 glucose 675179 217 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N 71 fumaric acid 390775 245 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N 1718 fucose 578299 160 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N 3009 fructose 641863 307 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N 50366 ethanolamine 343800 174 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N 45341 erythronic acid lactone 407495 247 5325915 C02341 SGMJBNSHAZVGMC-PWNYCUMCSA-N 3187 erythritol 471922 217 222285 C00503 UNXHWFMMPAWVPI-ZXZARUISSA-N 92 dehydroascorbic acid 633423 173 440667 C05422 SBJKKFFYIZUCET-JLAZNSOCSA-N 3163 cytosin 486724 254 597 C00380 OPTASPLRGRRNAP-UHFFFAOYSA-N 2186 cysteine 500158 220 5862 C00097 XUJNEKJLAYXESH-REOHCLBHSA-N 65 cyanoalanine 404807 141 ADGFNXYXROZUOG-VKHMYHEASA-N 107144 creatinine 502599 115 588 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N 31 conduritol-beta-epoxide 675635 318 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N 2670 citrulline 621404 157 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N 1712 citric acid 617342 273 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N 288 cholic acid 1109517 253 221493 C05463 BHQCQFFYRZLCQQ-OELDTZBJSA-N 110403 cholesterol 1078536 129 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N 19 capric acid 452386 229 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N 50422 biphenyl 426625 154 7095 C06588 ZUOUZKKEUPVFJK-UHFFFAOYSA-N 68719 beta-sitosterol 1128225 129 222284 C01753 KZJWDPNRJALLNS-VJSFXXLFSA-N 3174 beta-alanine 435564 248 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N 148 benzoic acid 339067 179 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N 36 aspartic acid 480387 232 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N 79 asparagine 553078 188 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N 146 ascorbic acid 672898 332 54670067 C00072 CIWBSHSKHKDKBQ-JLAZNSOCSA-N 238 arachidonic acid 834339 91 444899 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N 6529 aminomalonate 455754 218 100714 C00872 JINBYESILADKFW-UHFFFAOYSA-N 413 alpha-ketoglutarate 507392 198 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N 294 alpha-aminoadipic acid 573295 260 92136 C00956 OYIFNHCXNCRBQI-BYPYZUCNSA-N 125502 alloxanoic acid NIST 584472 331 94146 BXTYRIKKNHXERN-UHFFFAOYSA-N 5488 allantoic acid 726050 259 203 C00499 NUCLJNSWZCHRKL-UHFFFAOYSA-N 117021 alanine 244189 116 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N 2 adenosine-5-monophosphate 1041375 315 6083 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N 26719 aconitic acid 586815 229 643757 C00417 GTZCVFVGUGFEME-IWQZZHSRSA-N 29 6-deoxyglucose 573663 117 441480 C08352 SHZGCJCMOBCMKK-DVKNGEFBSA-N 85102 6-deoxyglucitol 599776 117 151266 SKCKOFZKJLZSFA-JGWLITMVSA-N 92567 4-hydroxybutyric acid 325027 233 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 85123 3-phosphoglycerate 610734 227 724 C00597 OSJPPGNTCRNQQC-UHFFFAOYSA-N 1667 3-hydroxybutyric acid 278632 191 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 145501 3-hydroxy-3-methylglutaric acid 521554 247 1662 C03761 NPOAOTPXWNWTSH-UHFFFAOYSA-N 32000 3-aminoisobutyric acid 452655 248 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N 12265 2-piperidinobenzonitrile NIST 578923 185 2774355 MEBVSLLKZSAIGK-UHFFFAOYSA-N 90787 2-hydroxyglutaric acid 506306 247 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2000 2-hydroxybutanoic acid 258161 131 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 40 2-deoxytetronic acid 433456 189 150929 DZAIOXUZHHTJKN-UHFFFAOYSA-N 1208 2-deoxypentitol NIST 521785 231 249377 ZDAWZDFBPUUDAY-UHFFFAOYSA-N 21714 2-aminobutyric acid 285825 130 6657 C02721 QWCKQJZIFLGMSD-UHFFFAOYSA-N 160842 2,4-diaminobutyric acid 441621 100 134490 C03283 OGNSCSPNOLGXSM-VKHMYHEASA-N 4953 2,3-dihydroxybutanoic acid NIST 384796 292 250402 LOUGYXZSURQALL-UHFFFAOYSA-N 31743 1,3,5-trimethylcyanuric acid 416269 171 AHWDQDMGFXRVFB-UHFFFAOYSA-N 125664 2,5-dihydroxypyrazine NIST 397526 241 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 2254