metabolite_name MAYO-03789 MAYO-03792 MAYO-03806 MAYO-03809 X-19929 18298 X-15503 27337 N-butyryl-phenylalanine 27563 X-24164 33870 cinnamoylglycine 42406 4-methylcatechol sulfate 42863 X-11979 43044 X-23481 50516 4-vinylguaiacol sulfate 63827 X-25091 66472 X-24168 69566 hexanoylglycine 71624 2-hydroxyhippurate (salicylurate) 35176 39443 N-acetyl-2-aminooctanoate* 45785 29362 X-12738 27283 48552 3-methoxycatechol sulfate (2) 39352 42085 arachidoylcarnitine (C20)* 90106 4-vinylguaiacol glucuronide 91915 2-hydroxyoctanoate 92359 cyclo(leu-pro) 95155 inositol 1-phosphate (I1P) 101188 diosmin (diosmetin 7-rutinoside) 50155 55853 hydantoin-5-propionate 106722 X-25009 43973 63537 sakuranetin 136453 N-linoleoylglycine 82549 57983 3-phenylpropionate (hydrocinnamate) 144884 allantoic acid 72010 74592 hippurate 67359 91906 Flavone derivative C26H28O14 (6)* 91043 69597 p-cresol sulfate 98442 68253 tartarate 167519 N-butyryl-leucine 32831 41964 74158 27811 X-24137 75953 70121 38880 cyclo(pro-sulfo-tyr)* 96602 93779 3-hydroxy-2-methylpyridine sulfate 67665 124619 taurodeoxycholate 201090.7 narirutin (naringenin 7-O-rutinoside) 106727 95362 3-(3-amino-3-carboxypropyl)uridine* 99779 105819 X-22162 56494 154672 alpha-CEHC sulfate 40657 100582 73350 butyrylglycine 105143.8 111213.8 3-methylcrotonylglycine 219176 dimethyl sulfone 142491 87299 pinosylvin 153607 78387 tryptophol 54094 182207 1-palmitoyl-digalactosylglycerol (16:0)* 237583 4-methylthio-2-oxobutanoate 125509 136501 gamma-CEHC glucuronide* 175382 93812 3-hydroxypyridine sulfate 95368 175901 feruloylquinate (3) 146196 136927 5-(2-Hydroxyethyl)-4-methylthiazole 177982 108310 X-12730 101372 188115 phenol sulfate 38841 71226 181898 indole-3-carboxylate 59484 124002 109014 phenylacetate 141102 159496 hexanoyltaurine 91642 210516 4-acetylphenol sulfate 126008 181905 X-17010 28881 121270 157941 alpha-CEHC glucuronide* 174554 135819 2'-O-methyluridine 191413 60625 60323 X-18887 132505 188335 1-linoleoyl-GPI (18:2)* 321696 1-linolenoyl-GPC (18:3)* 124363 199715 X-13553 149737 177838 3-hydroxyadipate 67028 269312 S-methylcysteine 194129 148586 X-19919 212740 132729 X-12101 133536 220151 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* 73790 103374 105518 72498 X-23476 167469 193536 X-25433 280436 90025 X-15245 92748 74182 210482 1-linoleoyl-digalactosylglycerol (18:2)* 219811 160173 matairesinol 121375 263292 X-12411 217977 149869 21472 N-acetylglucosamine 6-sulfate 400843 1-methyl-beta-carboline-3-carboxylic acid 101198 89319 113554 104674 X-25083 190717 182225 37326 phenylacetyltaurine 173555 246382 bilirubin degradation product, C16H18N2O5 (4)** 124637 87695 115382 97510 dihydroorotate 71225 78625 149768 129363 X-25823 227257 218379 hexadecasphingosine (d16:1)* 280069 176720 X-25838 312835 146062 biopterin 251004 221053 1-oleoyl-GPI (18:1) 106011 134022 183513 62378 octanoylcarnitine (C8) 211476 163211 43562 69280 N-palmitoylglycine 221114 158788 109984 phenylacetylglycine 67129.3 108275.9 125871.2 194357 3-hydroxyoctanoate 298454 198785 X-14351 259061 242597 1-dihomo-linolenylglycerol (20:3) 119074 65464 154270 171584 2-palmitoyl-GPC (16:0)* 366473 146105 X-25737 329919 145631 39423 1-heptadecenoylglycerol (17:1)* 126177 226537 162421 N-carbamoylalanine 240731 149825 128138 X-24139 248242 285378 X-17749 44363 99769 188814 201549 5-methylcytidine 407715 132157 X-26101 253660 300404 dihydroferulic acid sulfate 220606 292277 43327 (R)-3-hydroxybutyrylcarnitine 578304 1,2,3-benzenetriol sulfate (2) 55080 62211 267634 200994 gamma-glutamyltryptophan 224053 191898 172274 8-hydroxyoctanoate 268921 326430 adipate (C6-DC) 175601 256888 176603 N-glycolylneuraminate 259516 351192 octadecadienedioate (C18:2-DC)* 33704 276429 336233 X-24642 312796 338205 2-hydroxydecanoate 165229 149913 154515 185484 tryptamine 152897 502451 N-succinyl-phenylalanine 223096.7 225364.4 107245 101006 dihydrokaempferol 473205 82422 101442 nicotinamide N-oxide 277709 381419 glycolate (hydroxyacetate) 43282 38595 313633 264618 indole 365961 294745 Flavone derivative C26H28O14 (5)* 259124 289771 116379 palmitoleoyl ethanolamide* 224745 219622 97161 142847 X-12721 351336 337689 vitamin D3 sulfate 144865 72812 72904 399968 eicosenoylcarnitine (C20:1)* 157050 68284 177621 319975 X-24089 208386 219257 105416 198347 5-hydroxyindoleacetate 134098 180480 422414 1-methylguanine 207457 212214 150365 168592 eicosenedioate (C20:1-DC)* 158367 170323 204198 206389 3-hydroxyisobutyrate 382928 176672 188758 vanillactate 201039 161536 270718 116647 hexanoylcarnitine (C6) 413859 136933 209128 daidzin (daidzein 7-O-glucoside) 183893 281902 208480 102165 3-hydroxysebacate 212771 205492 134706 226752 2-hydroxylignocerate* 399774 381853 X-18349 282047 231435 138338 142393 mannose 360534 439102 X-22062 193294 612506 arachidonoylcarnitine (C20:4) 576909 229610 cysteine sulfinic acid 167643 224159 203370 216308 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) 156436 237152 269782 152643 beta-hydroxyisovaleroylcarnitine 180313 311343 326843 X-24545 453551 366827 1-arachidonylglycerol (20:4) 291765 120252 174292 236944 ceramide (d18:1/17:0, d17:1/18:0)* 310661 259489 253517 feruloylquinate (5) 356204 388407 81611 X-24359 448381 331692 46691 dodecadienoate (12:2)* 227686 203812 148049 253498 X-25037 396309 438825 3-ureidopropionate 45881 573471 217791 resveratrol sulfate (1)* 543765 295041 X-23338 414656 385122 45773 X-19763 239710 270392 153449 183620 X-19921 288447 252133 80682 237275 margaroylcarnitine (C17)* 276965 76712 165945 346637 3-indoxyl sulfate 208756 241779 48450 369583 vanillic alcohol sulfate 466867 405899 X-25858 312778 475072 47212 43047 X-23475 87426 373072 424338 tyrosol 187527 706698 N6-methyladenosine 246515 648006 X-24729 468683 427147 bilirubin degradation product, C17H20N2O5 (1)** 576224 323403 glyco-beta-muricholate** 137206 366123 404140 X-25057 499288 411788 1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:0/18:3) 381689 349545 185294 2-acetamidophenol sulfate 423765 362527 133511 thioproline 313753 291264 119137 201391 X-21838 322202 612461 N-acetyltyrosine 233939 243578 243223 215543 O-sulfo-L-tyrosine 409799 373052 74952 87894 X-12267 377741 350202 126566 93550 X-14056 79415 492090 382951 3-hydroxyhexanoate 71909 583095 301107 X-25012 486672 480752 5-methyluridine (ribothymidine) 51349 313347 616279 hexadecenedioate (C16:1-DC)* 129194 124454 312343 418072 4-hydroxyhippurate 456424 475904 54611 X-25710 57781 555944 387546 cis-4-decenoate (10:1n6)* 252452 413145 340759 3-indoleglyoxylic acid 110298 96738 322471 477688 X-24431 413637 528691 65354 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 422542 207782 392078 X-25011 458807 432345 91390 60699 X-25716 648701 439201 ferulylglycine (2) 462827 631396 gamma-glutamyltyrosine 475443 441558 56517 134182 3-methylcytidine 1107833 ribitol 196155 328224 436770 153623 1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:2/18:3)* 384972 291542 247195 197710 nisinate (24:6n3) 433558 150661 72626 466781 2-hydroxyphenylacetate 339580 347477 438544 X-12714 403801 731685 X-25038 177875 126363 578974 253334 1,2-dilinolenoyl-digalactosylglycerol (18:3/18:3) 405855 346176 200355 191041 isobutyrylglycine 286296.8 218796.2 324125 322680 4-hydroxyphenylacetate 740935 418105 galactosylglycerol 372848 532547 148819 105870 X-25109 107593 117696 624277 314037 tyrosylglycine 263404 272718 432760 207660 cyclo(his-phe) 394638 786041 X-17438 325677 875019 N2,N6-diacetyllysine 381149 313692 210007 299978 hypotaurine 149227 246029 460753 356026 1-methylhistamine 98631 1117479 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 263040 218816 303066 436919 bilirubin degradation product, C17H20N2O5 (2)** 681200 451536 103803 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 478093 323567 476099 DIMBOA 505407 773822 X-18059 142531 157788 416907 587101 bilirubin (E,E)* 304671 254243 538575 210972 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 430108 195838 437068 248255 dodecanedioate (C12-DC) 166929 279008 401299 464572 X-19940 537999 504069 272967 7-ketolithocholate 1335022 linolenoylcarnitine (C18:3)* 883994 454587 3-hydroxydodecanedioate* 233358 220713 335799 608917 X-25688 68300 106208 774319 451142 oleoylcholine 266651 291105 540434 307452 X-19931 142488 42246 479846 746091 X-23482 252654 321369 465598 379561 N-acetyl-beta-alanine 273838 428895 394865 342077 glycitein sulfate (1) 766677 675107 octadecanedioate (C18-DC) 207326 124866 479506 633795 bilirubin degradation product, C17H18N2O4 (1)** 774077 407093 222901 55095 1-palmitoyl-GPA (16:0) 125208 94947 247776 996715 5,6-dihydrouridine 17392 229637 1222818 cyclo(his-pro) (D,L)* 425927 423674 302462 323627 X-23462 283345 331996 406880 461484 X-25476 93851 96187 781865 520629 N1-methylinosine 132311 362756 602944 417703 ceramide (d18:1/14:0, d16:1/16:0)* 592395 527196 180827 229998 X-21470 286970 1247330 Flavone derivative C26H28O14 (7)* 597356 554276 396972 N-stearoyl-sphinganine (d18:0/18:0)* 405711 462273 296448 396221 X-20172 623644 951141 X-25519 547558 486745 146423 416525 undecanedioate (C11-DC) 232037 184333 500128 683906 linolenoyl-linolenoyl-glycerol (18:3/18:3) [1]* 93474 1507665 X-14389 666328 797256 53752 86020 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* 355386 614341 474572 172261 X-25010 598353 569383 218354 233694 1-methylhistidine 655929 400150 263040 305451 X-25076 74673 92775 790642 693463 homocysteine 209603 914397 551718 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* 197951 147158 741536 605681 X-20768 480839 171217 470498 576967 X-23247 48143 229011 1427653 pinosylvin monomethylether 283498 178711 749390 504557 1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/18:3)* 492966 539679 301441 392285 X-22142 1332623 399251 palmitoylcholine 420366 347901 582483 387542 X-12379 464210 970826 163740 152013 2,8-quinolinediol sulfate 123617 1172195 456661 tauroursodeoxycholic acid sulfate (2) 1038939 714800 X-13723 483607 319439 590718 370304 tartronate (hydroxymalonate) 235957 217221 282460 1039224 xylose 110737 1677686 X-25367 935861 855610 X-23240 489577 394392 366528 543818 X-12828 104795 89726 900342 699483 N-acetylhomocitrulline 379273 539715 496932 381301 methionine sulfone 91726 168540 1145238 400389 feruloylquinate (4) 919974 842759 52300 X-25489 466974 307160 496608 547813 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* 696092 299479 275833 564791 2'-deoxyinosine 216142 219721 485050 916946 1-docosahexaenoylglycerol (22:6) 712269 401156 299576 425287 heptadecatrienoate (17:3)* 409390 511158 430326 504976 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 311520 249935 780366 514980 hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))** 818822 633433 190144 216754 X-24996 41241 1645380 197704 2'-deoxyuridine 249028 152555 476962 1007844 dihydrobiopterin 1110045 781381 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* 491093 388988 1014661 3-(4-hydroxyphenyl)lactate 680955 318551 481401.7 427266 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* 640337 329330 403508 540576 3-hydroxysuberate 284486 223639 511065 901106 X-25487 85699 146715 981459 711522 3-dehydroshikimate 202490 202505 940608 609267 1-(1-enyl-palmitoyl)-GPC (P-16:0)* 984307 695824 288346 X-17852 46930 671652 1251696 3-hydroxydecanoate 364527 251319 543176 832840 N6-succinyladenosine 1360202 585929 55261 X-13846 652309 1351003 X-24669 1294666 708697 beta-citrylglutamate 1127560 705827 52613 122967 N-acetyl-aspartyl-glutamate (NAAG) 976419 720864 322845 X-25830 535054 1498385 N-formylphenylalanine 273258.9 274855.6 683857.5 826878.7 2'-deoxycytidine 5'-monophosphate 398641 1660492 linoleoylcholine* 172259 266725 1094205 536789 feruloylquinate (1) 1019660 964928 53133 44657 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* 667542 453789 574816 390971 biliverdin 703535 283977 772731 343369 X-25533 79978 1225380 804050 ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)* 771196 393746 419085 529890 naringenin 7-glucuronide 642744 1485736 2'-O-methylcytidine 743924 328660 500671 556851 X-25041 900221 877032 162599 191909 X-14392 195827 243979 923919 777701 3-sulfo-L-alanine 454392 475902 635381 584086 X-18347 252555 239660 677660 986922 palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* 390384 1794707 (S)-3-hydroxybutyrylcarnitine 53819 619369 1536850 N-delta-acetylornithine 307290 289825 446592 1168342 X-17877 69190 807109 1339770 indoleacetate 282923 201885 1018183 723681 X-19746 615696 512974 430324 682500 X-24989 403699 429645 625786 785201 N-acetylpyrraline 936828 789166 295997 223763 X-14910 1287549 977981 butyrylputrescine/isobutyrylputrescine 199115 2081389 X-23438 103344 94283 905922 1199281 X-17740 505288 441286 616666 740722 X-23557 562357 462128 754909 527744 ascorbic acid 2-sulfate 1328390 979681 N-formylanthranilic acid 403879 355881 959196 590218 N6-acetyllysine 708605 781248 260132 569518 2-hydroxyadipate 173737 1173193 972664 X-24675 438271 216786 408030 1260662 apigenin glucuronide (2) 879862 1477411 N-acetylcysteine 656047 695289 456821 561670 X-23899 1277442 1099874 5-methylthioadenosine (MTA) 1305845 1074693 diaminopimelate 174148 1249844 956969 2'-deoxyguanosine 711294 410876 196957 1071145 val-val-ala 69099 97255 1550876 701165 isovalerylglycine 550695 448709 704986 723565 linolenoyl ethanolamide 777350 345691 419780 887670 ribulose/xylulose 187991 153985 1142896 948078 heptadecasphingosine (d17:1) 1144447 726287 273963 295822 alpha-CMBHC glucuronide 1475490 1009019 phenylpyruvate 208598 235270 711948 1337279 1,5-anhydroglucitol (1,5-AG) 1402236 1091128 kynurenine 469887 522494 885227 625129 X-19197 1241246 1307674 X-21796 550299 485187 747473 766448 cyclo(pro-hydroxypro)* 1384468 1059939 105772 catechol sulfate 159072 1042953 1374241 X-23469 416337 360035 792669 1032179 shikimate 770684 1669741 165052 X-23337 1403475 1055226 115001 41863 X-24842 1391158 1234022 sebacate (C10-DC) 225791 349400 736260 1315313 pantetheine 364485 928729 1348584 X-20100 89633 113769 1519496 920957 phenyllactate (PLA) 593358 114780 1079558 856562 hexadecanedioate (C16-DC) 448642 370396 1012494 834245 o-Tyrosine 412675 703366 731796 826968 X-13695 1311336 1395583 1-stearoyl-2-oleoyl-GPS (18:0/18:1) 460978 217063 448822 1589211 stearoyl sphingomyelin (d18:1/18:0) 1192898 815540 294939 421153 2-methylcitrate/homocitrate 541505 531525 650563 1017781 X-21353 1059608 846247 522577 317893 allantoin 717274 933436 784273 330481 X-23556 1407140 1363898 X-12410 1433974 1346848 X-24650 494079 287402 137041 1869253 inositol hexakisphosphate 494209 115139 36741 2157784 suberate (C8-DC) 281905 320147 984684 1218587 trimethylamine N-oxide 114768 193397 1265011 1236846 X-25532 94587 157984 1509779 1053047 S-(3-hydroxypropyl)mercapturic acid (HPMA) 572034 580802 795778 931858 ergothioneine 975450 793657 667712 452364 N-acetylphenylalanine 825965 769382 706308 602699 dimethylglycine 439847 450408 984637 1033375 feruloylquinate (2) 1516718 1341503 58628 48825 5,6-dihydrothymine 1022203 619957 1324128 X-12731 1208935 1506744 89065 163202 sphingomyelin (d18:1/14:0, d16:1/16:0)* 1333676 1443442 191828 N6-carbamoylthreonyladenosine 1688858 1227282 53725 X-12407 1129078 1845029 quinolinate 449287 453236 214683 1890939 X-16391 183464 239275 1466488 1121844 X-17843 1560203 1454028 1-palmitoleoylglycerol (16:1)* 409845 427124 1661132 519537 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* 1613603 1418248 anthranilate 828144 591343 726609 888031 1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)* 1480920 720578 367987 484877 N-acetylleucine 803765 684695 918447 655786 S-carboxyethylcysteine 965822 1948856 92512 75918 N-stearoyl-sphingosine (d18:1/18:0)* 1194960 777276 489064 628155 docosadienoate (22:2n6) 1192694 594221 331506 976827 phenethylamine 537573 765433 551527 1249016 5-methylcytosine 822030 658466 780706 874644 X-23277 618752 1441520 1075948 linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]* 467721 654737 2020761 2R,3R-dihydroxybutyrate 486403 648023 1281643 734518 pyruvate 1145626 962104 584287 461083 dodecenedioate (C12:1-DC)* 320795 369085 698167 1796256 2'-deoxyadenosine 746812 431685 399794 1620602 sphingadienine 982561 935443 653249 640383 2-stearoyl-GPE (18:0)* 1806218 844415 242721 336284 gamma-glutamylleucine 1351490 1351574 154293 374814 X-19751 660204 556656 1469743 550253 X-25810 491961 763126 852239 1166700 N-acetylvaline 1049902 868398 840767 550771 serotonin 491869 439134 954924 1460216 homoserine 511687 492016 1145620 1198208 X-14263 346648 201450 733253 2072389 methylthioadenosine sulfoxide 953436 2406044 laurylcarnitine (C12) 2195428 1166214 malonylcarnitine 1069162 785794 548115 968928 1-pentadecanoylglycerol (15:0) 218522 268374 1223366 1668225 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* 538144 227307 1009908 1607656 pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) 963263 939987 1480130 harmane 1381867 1056087 498142 479112 N-(2-hydroxypalmitoyl)-sphingosine (d18:1/16:0(2OH)) 996378 723937 599671 1101378 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* 201018 1341366 1898442 1-lignoceroyl-GPC (24:0) 1389518 1198015 275531 579804 X-25941 1198841 2248435 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 964212 604209 562184 1318828 orotidine 1777487 1551355 128715 1-methylguanidine 708345 1033530 627381 1092276 homocitrulline 1082537 1371622 389707 625431 1,2-dilinoleoyl-GPE (18:2/18:2)* 478693 818879 1058600 1152016 X-25709 491951 340576 1578443 1103285 erythritol 214958 138948 1015301 2173058 riboflavin (Vitamin B2) 1118398 260812 860986 1307540 5-dodecenoylcarnitine (C12:1) 1817444 1184777 558241 N-palmitoyl-sphingadienine (d18:2/16:0)* 861756 835799 745051 1132028 N-acetylcitrulline 876791 634275 1319988 794194 X-25111 128709 145600 1502300 1853174 X-24456 813417 809047 852293 1159469 X-14254 154096 147308 1779173 1565157 hydroxymethylpyrimidine 480942 576118 1195956 1400050 coumestrol 455364 314934 2111899 878480 glutarate (C5-DC) 252449 227472 2054054 1237666 3-hydroxybutyrate (BHBA) 1078292 385742 1637250 681892 cystathionine 1358273 1345102 490115 601820 3-deoxyoctulosonate 1654801 690881 821952 628569 beta-guanidinopropanoate 1583846 2240948 N-acetyl-3-methylhistidine* 1855412 1986985 stigmasterol 1189363 924576 834573 894317 vanillin 1125672 889047 756753 1147222 kynurenate 210256 196200 1704450 1823015 X-23238 91817 89445 2061685 1721290 N-acetylisoleucine 1878795 1248201 466823 378854 1-stearoyl-GPI (18:0) 2109488 1257390 340321 291986 X-12007 1937200 2063581 X-17799 1405339 1238033 1061067 364061 X-12701 1454118 2621974 (16 or 17)-methylstearate (a19:0 or i19:0) 2237464 955173 346276 541965 2-methylbutyrylcarnitine (C5) 2220574 1602280 269887 2,4,6-trihydroxybenzoate 249894 221188 2294510 1335028 guanidinoacetate 1095044 1376814 726943 907868 1-(1-enyl-oleoyl)-GPE (P-18:1)* 1612273 1235214 178435 1097960 X-13698 2387751 1739295 X-25355 1801146 1296459 511174 522999 X-25053 917874 864559 1012459 1345311 homostachydrine* 891035 1528195 467418 1297066 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) 1177769 1377396 630209 1014444 lithocholate 823260 3378582 heptanoate (7:0) 546441 1610433 976466 1080076 linolenoyl-linolenoyl-glycerol (18:3/18:3) [2]* 799041 1079769 2040025 330271 X-21959 473262 387920 1750067 1657476 palmitoyl-linolenoyl-glycerol (16:0/18:3) [2]* 387937 699943 2983870 231059 X-23536 2263332 2064440 galactinol 3063923 1289939 chenodeoxycholic acid sulfate (3) 444944 226512 1862435 1842508 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 994855 842989 1053300 1500824 heme 2500472 603148 339640 951580 stearoylcarnitine (C18) 1613352 965946 838677 1051676 fructose 831057 1970731 1672689 oleoylcarnitine (C18:1) 1845201 1155931 692544 793719 X-22030 222109 110936 2339359 1853132 N1,N12-diacetylspermine 3472185 1089388 X-24626 2415823 2169976 uridine-2',3'-cyclic monophosphate 336363 4249763 3-amino-2-piperidone 1254836 1359655 1051718 924663 isovalerylcarnitine (C5) 1994956 1789309 425545 385170 2-oxoadipate 2081544 1148624 361352 1021759 3-ketosphinganine 159355.9 1629969 2824838 X-17812 2254523 2114615 121212 136678 (S)-a-amino-omega-caprolactam 1102503 1249306 1192856 1097396 bilirubin degradation product, C17H18N2O4 (3)** 2271391 1316793 850655 206567 pyrraline 1083387 1967427 824117 778065 uridine 5'-monophosphate (UMP) 1238553 3471578 4-hydroxyphenylpyruvate 516254 551955 1162217 2496133 X-25483 1194665 582621 1738931 1241611 p-hydroxybenzaldehyde 711361 415342 2834147 812268 X-21283 1180600 539751 1439940 1613475 X-24636 2332547 2211833 249409 X-18345 1162785 3451444 84129 101483 N2-acetyllysine 1403799 1320220 914677 1187075 diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])* 336262 523127 3766126 210464 X-25836 2320288 1985359 291772 259837 2-hydroxybutyrate/2-hydroxyisobutyrate 917988 549055 1860563 1535207 X-23911 1649630 2320331 916175 xanthosine 579334 405003 1748210 2185067 equol sulfate 386309 594477 1571493 2374788 ribose 159508 412645 1681488 2698911 7-methylguanine 630922 584892 1667369 2117597 X-23328 2688877 1915646 297864 100242 1-palmitoyl-GPI (16:0) 1583957 1535890 1348739 551408 N-acetylglutamine 349079 302883 2267316 2108412 glycerophosphoserine* 103963 163163 1720195 3084121 alpha-tocotrienol 1650765 1607864 772496 1044390 fucosterol 1664131 1216213 1188294 1039888 behenoyl sphingomyelin (d18:1/22:0)* 2446289 2026784 371607 266799 enterolactone 1346862 3769832 X-24853 676309 661195 1876520 1930717 X-25563 298182 601204 2263130 1986020 sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* 2528616 1947860 364767 324718 gamma-glutamylserine 1383309 1124637 1268138 1419021 tryptophylglycine 634325 624684 2721931 1232432 3-(3-hydroxyphenyl)propionate sulfate 1698392 1722322 1881356 X-12221 2195606 3132941 3-methyl-2-oxobutyrate 345069 255508 2052975 2678161 lactobacillic acid 3384703 885068 352868.3 721106.1 1-palmitoyl-GPG (16:0)* 1475894 740313 1996250 1178671 N-acetylmuramate 152048 2219130 3024276 thymine 1836708 1029735 1547711 994596 branched chain 14:0 dicarboxylic acid** 2633441 2789941 1-methyl-4-imidazoleacetate 712527 778377 1278651 2666517 sinapate 658578 458203 2563948 1799207 cis-4-decenoylcarnitine (C10:1) 3484892 2002288 cytosine 621539 543426 1883174 2470375 adenosine 5'-monophosphate (AMP) 1381702 4149927 glycerophosphoinositol* 1398387 1540046 1152117 1458796 lanthionine 2604741 3031058 1-methylurate 826168 490520 1190605 3137153 X-23470 2490195 2223876 497578 435622 valylglycine 284950 423993 3459172 1480489 stearoyl ethanolamide 1124380 1025369 1591003 1968091 acetylagmatine 1474402 2308165 1395142 600122 pseudouridine 2867428 1792476 238642 915049 N-monomethylarginine 1197348 2870180 1795519 3,4-dihydroxybutyrate 873547 645843 2705428 1645656 heneicosapentaenoate (21:5n3) 1348127 1086771 1346436 2098161 1-ribosyl-imidazoleacetate* 2240832 3585274 120544 X-25771 2374211 3302170 128607 147488 1-palmitoyl-2-linoleoyl-galactosylglycerol (16:0/18:2)* 482327 438667 1767705 3283053 beta-hydroxyisovalerate 307086 440591 2124475 3112949 glutaminylleucine 480709 560786 2955280 2137981 X-24674 1749852 1079231 410985 2898955 X-24628 390151 403909 3476899 1887161 3-hydroxypalmitate 435711 732903 1850118 3176764.5 X-14454 1120019 682351 1721936 2679002 X-22085 855806 474962 1771912 3145567 glutamine_degradant* 1995938 768633 1453268 2041805 isoleucylhydroxyproline* 2573404 3039539 340254 306729 histidylalanine 306820 632689 3603110 1741169 luteolin sulfate 3194862 2721707 330198 78757 1-stearoyl-GPS (18:0)* 2573990 1859554 392415 1518605 succinoyltaurine 2931252 3427980 X-15854 754638 377496 2330769 2944389 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* 1351328 866778 1723982 2471417 stearoyl-linoleoyl-glycerol (18:0/18:2) [2]* 674988 1113824 4670993 2-hydroxy-4-(methylthio)butanoic acid 499744 143578 3079011 2741954 linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]* 1713022 1348564 2571356 856746 X-21788 1591448 1911798 2608479 386353 X-25485 586183 386829 2799656 2806268 chrysoeriol (3'-O-methylluteolin) 888639 671053 3564977 1469526 bilirubin degradation product, C17H18N2O4 (2)** 3569017 1909400 898043 228213 2-hydroxy-3-methylvalerate 613293 267014 2942499 2788447 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 1766122 631903 2301738 1912169 5-(galactosylhydroxy)-L-lysine 1501179 2322418 1160669 1675424 methylsuccinate 782258 644169 2508581 2724822 X-17969 838325 527871 2684455 2634439 afromosin 2167323 1848326 2216054 458647 taurocholenate sulfate* 3504130 1736836 1049311 431813 X-23644 721692 797903 1574628 3650994 X-26035 547634 704385 2505684 2987705 cis-urocanate 930006 1409045 1391148 3023986 protoporphyrin IX 1680507 807797 1504356 2796940 X-24854 858504 771484 2718914 2476242 5alpha-pregnan-3beta,20alpha-diol disulfate 1536095 5399312 X-25701 440255 392562 3406224 2704509 X-24639 3621133 3383427 X-25564 453256 374651 3735560 2441970 2,4-dihydroxybutyrate 1325826 1519573 2332378 1862882 isoleucylglycine 265823 374616 3450028 3003412 nicotinamide ribonucleotide (NMN) 3798130 3369060 1-linoleoyl-GPE (18:2)* 2319316 2753121 1432668 766672 S-1-pyrroline-5-carboxylate 1728396 914257 1958322 2820824 N-acetylglucosaminylasparagine 2028602 2962661 1377414 1094951 X-26097 1996947 1764055 1818197 1895817 X-23906 3990694 3527345 Flavone derivative C26H28O14 (1)* 1193034 1168661 3855031 1302504 2,3-dihydroxy-3-methylvalerate 1335408 2121411 3268458 798199 X-24697 51913 541629 3619609 3351304 dehydrophytosphingosine* 1347858 1315106 2525525 2378704 tricarballylate 168804 204340 2715233 4482616 pregnenediol disulfate (C21H34O8S2)* 493221 7101944 palmitoylcarnitine (C16) 3282852 2057322 995235 1270637 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 2227848 904984 2880084 1608164 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 2487695 1727860 2040164 1375610 myristoylcarnitine (C14) 4654609 2367570 357749 293758 oleoyl-oleoyl-glycerol (18:1/18:1) [2]* 321536 1627218 5747189 5-methyl-2'-deoxycytidine 2699504 1464678 1477067 2057787 deoxycholic acid 3-sulfate 1116477.8 6590808 palmitoleoylcarnitine (C16:1)* 3809012 2132429 1024420 800806 X-12462 626426 1387720 4285715 1487055 octadecenedioate (C18:1-DC) 1509508 1217754 2417906 2643185 vanillin sulfate 3965219 3748836 60809 28889 octadecanedioylcarnitine (C18-DC)* 1314534 1024965 3068849 2398365 eicosanoylsphingosine (d20:1)* 3177009 2447875 1236433 954635 alpha-ketoglutarate 1247190 1049823 2862010 2662369 1-myristoylglycerol (14:0) 2538202 1334537 1942969 2112450 apigenin sulfate (1) 4648860 3029350 193931 64383 1-stearoyl-2-oleoyl-GPE (18:0/18:1) 1420308 1071141 2736989 2739308 picolinate 1179987 680630 2470673 3654803 orotate 1497439 5213748 673614 623022 X-15956 1104664 979912 3366684 2571598 syringic acid 414484 355388 6286987 983926 taurochenodeoxycholate 4190069 3070690 825718.4 glutarylcarnitine (C5-DC) 1400915 705701 1644759 4346044 X-25953 367685 3629051 4131665 X-24710 4087450 3841967 290891 gamma-glutamylthreonine 3654779 3778109 358939 430568 12-dehydrocholate 5046783.7 3187051 X-25948 1295804 1540394 3158498 2251664 vanillic acid glycine 4228114 4084011 N-carboxymethylalanine 542162 325174 2796758 4707429 phenylalanylalanine 1596035 1304582 3802279 1799993 aconitate [cis or trans] 2077422 1914345 1354000 3174375 1-(1-enyl-stearoyl)-GPE (P-18:0)* 2969195 2111691 717133 2761421 linoleoylcarnitine (C18:2)* 5145844 2750258 408727 285432 maleate 3049367 3626389 1081757 856680 X-23942 4207961 4162902 294838 X-23662 124586 76682 3425878 5043783 X-24637 4461857 4233821 1-oleoyl-2-linoleoyl-GPE (18:1/18:2)* 1505691 1321880 2760005 3146707 2-O-methylascorbic acid 4921784 3547252 330174 ectoine 1085751 1196347 2811271 3726013 naringenin 3341323 1366156 2810491 1320583 vanillate 317926 243794 7552179 780716 linoleoyl ethanolamide 4192546 2008876 1324800 1389338 2-piperidinone 1952514 2327277 1976487 2699914 diethanolamine 1582917 1143654 3777544 2506732 X-17960 714468 610487 4209463 3505100 docosapentaenoate (n6 DPA; 22:5n6) 3734163 1653174 852661 2870478 dimethylguanidino valeric acid (DMGV)* 4918268 4015519 182554 X-15853 1135343 686072 3482314 3833081 X-24704 2705637 2114928 1997468 2319134 palmitoyl ethanolamide 2213120 2012380 2331538 2643784 spermine 4575605 2089494 108316 2465153 adipoylcarnitine (C6-DC) 1156501 1145595 2575924 4449072 Flavone derivative C26H28O14 (2)* 1240383 1285460 4538044 2340668 X-23593 1656530 3406228 1876278 2470304 2'-deoxycytidine 589345 977916 3435430 4465810 1,2-dilinoleoyl-digalactosylglycerol (18:2/18:2)* 3829039 3023931 1436748 1271743 X-25357 986747 887686 4305844 3520751 9,10-DiHOME 1614208 1390889 3698357 3034180 2-hydroxyarachidate* 4569872 2020248 972629 2183530 chenodeoxycholate 48916 71027 7545956 2154861 gamma-glutamylisoleucine* 4504831 4892268 187184 307724 gamma-glutamylhistidine 4411305 4890359 247224 414454 tetradecadienoate (14:2)* 3132080 3458487 1315258 2102891 1-linolenoylglycerol (18:3) 2069617 1860344 4985517 1109993 X-17855 5066347 5006971 X-23764 2640425 1873996 2853113 2707936 ferulylglycine (1) 5441578 4663596 N-formylmethionine 1349686 1311659 3804516 3646103 X-25490 1005120 550700 4608512 3964404 methylmalonate (MMA) 486623 592418 3873934 5232933 1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0/18:2)* 3704511 3280526 1510848 1690849 18-methylnonadecanoate (i20:0) 6041581 2479999 288237 1393749 1-oleoyl-GPE (18:1) 4260193 2978233 1597499 1375643 nicotinamide riboside 2342672 1595258 3355739 2955988 X-24677 717822 803522 4605673 4128027 N1-Methyl-2-pyridone-5-carboxamide 1832981 2075687 2441726 3963124 1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)* 3159328 2898142 1953854 2332836 N2,N2-dimethylguanosine 4976130 5224716 166471 succinylcarnitine (C4-DC) 2208298 1753009 2247639 4249103 glycerol 3-phosphate 157572 187800 2384690 7792537 X-25819 5354084 4479993 786441 N-acetylserine 4335389 3808887 1172789 1321765 phenylalanylglycine 1140342 1381549 5606780 2577954 X-14502 1001096 933678 6235132 2644721 oxindolylalanine 1177283 1195874 3684762 4813120 N1-methyladenosine 3942503 5805149 667428 496571 X-23456 4734324 3849909 692595 1650094 glycitein glucuronide (2)* 3692482 7297259 isovalerate (i5:0) 366984 6091194 4616488 dihydroferulate 5684691 5431052 X-21351 2062997 3459006 2961427 2693431 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 3017130 1312650 3671177 3198730 4-hydroxybenzoate 282444 228511 6937320 3761585 X-14383 1317798 844873 3912737 5157356 6-oxopiperidine-2-carboxylate 384558 345690 2377738 8136235 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 2453784 1887375 2512568 4497785 X-24713 4010557 4763757 2216027 366500 caproate (6:0) 1636995 1375229 4661483 3805379 valylglutamine 1554592 1950225 5610913 2364746 10-nonadecenoate (19:1n9) 3381606 2193027 2133506 3964035.8 cholate sulfate 2083728 9692960 beta-cryptoxanthin 5003822 3513751 1698185 1634905 palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* 829132 1874788 8781049 396314 cytidine 5'-monophosphate (5'-CMP) 67574 87482 2615275 9113688 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* 2225340 1476230 2853442 5406839 mannitol/sorbitol 347286 384598 6130913 5107428 X-25534 2088889 1128692 3797144 4992999 X-24663 3727288 3103407 3003195 2180890 oleanolate 6377740 5676262 oxalate (ethanedioate) 3357538 2640461 1733832 4377556 X-25831 5863407 5810616 274546 272574 N6-formyllysine 3045121 4184274 2303362 2704400 alpha-hydroxyisocaproate 940379 450938 6711493 4158831 gamma-glutamylphenylalanine 4781868 5739271 794574 1007363 imidazole lactate 5311620 2754731 1314694 3055753 tauroursodeoxycholate 6430735 5280592 627861 102653 tyramine 753181 1002832 1926877 8824140 2-hydroxypalmitate 4885359.5 2941883 2067875 2645502 threonylphenylalanine 1518032 1514306 6347119 3171872 salicylate 449787 526244 7095346 4520935 N-alpha-acetylornithine 2100731 2025175 4923633 3590004 argininosuccinate 3738007 2318163 2314862 4272720 leucylglutamine* 1167111 1704623 6881623 2957049 cadaverine 9083758 3423433 238281 xanthurenate 735998 630127 3289463 8139820 gamma-glutamylglutamate 4732727 5891035 663425 1840767 deoxymugineic acid 4762151 3035769 2509547 2985110 adenosine 2376905 1545383 3581311 5909630 oleoyl ethanolamide 3204242 2932398 3958489 3345961 thymidine 912658 452457 5002019 7093256 azelate (C9-DC) 1498363 1563286 4174720 6232302 myristoleoylcarnitine (C14:1)* 8774969 4727685 2-pyrrolidineacetic acid 3325327 3009574 7171466 X-23261 6364472 6770242 279149 155833 sphingomyelin (d18:1/24:1, d18:2/24:0)* 7044710 6041418 522142 X-12097 2736099 4716824 1331408 4844583 2-hydroxynervonate* 5150931 2025891 1773217 4771444 indolelactate 447097 197608 7684868 5511603 X-25947 5703211 8342964 4-imidazoleacetate 995578 557871 5666526 7057476 2-hydroxysebacate 1906817 1722910 4248290 6508276 X-23775 5066215 8500397 615199 271724 chenodeoxycholic acid sulfate (1) 8523067 5964131 X-23752 4392676 3401699 3582595 3264337 1,2-dipalmitoyl-GPC (16:0/16:0) 4251952 2330957 3079460 5199431 nicotinic acid mononucleotide (NaMN) 5244747 9636869 nonadecanoate (19:0) 7862933 3239062 1593956 2214817 X-12100 5204212 4784278 2793189 2258702 X-24683 3653669 2597802 4793006 4000602 X-24231 4487348 3392662 4191256 2974250 2-keto-3-deoxy-gluconate 2686348 1844644 5515437 5012990 urate 6124951 5754695 692007 2535253 N6-methyllysine 3432951 4308020 3439584 3935632 12,13-DiHOME 2420635 3632724 5006745 4069112 2-hydroxyglutarate 571436 725621 7392555 6742133 gamma-tocotrienol 3244710 5145812 2965010 4187729 X-23060 1844519 1755043 5062889 6885552 X-23767 7382981 8165853 pantoate 3763745 3091699 5872623 2930234 D-urobilin 5204595 10512472 N1-Methyl-4-pyridone-3-carboxamide 3844444 4350231 2528709 5012340 N-acetyl-beta-glucosaminylamine 1786973 2077971 6177714 5707205 lysylleucine 557886 602657 8831436 5930408 X-19924 5866046 5757998 3500238 866942 pyridoxamine 2820419 1726994 6076720 5527403 ursodeoxycholate 9020588 7191262 3-formylindole 2228810 1545969 5716555 6742851 propionylcarnitine (C3) 724965 1285879 5469133 8865135 3-dehydrocholate 10511415 5886070 pyridoxine (Vitamin B6) 6543748 9939986 2-hydroxybehenate 6800368 2551069 1727807 5425546 malonylgenistin 4962131 4267925 6014309 1450447 bilirubin (Z,Z) 3964826 2307705 7526631 2971675 gamma-glutamylglutamine 6092566 8816677 618227 1257271 campesterol 4991759 4451744 3288861 4252628 X-17842 8402708 8285511 150692 162763 1-linoleoyl-GPC (18:2) 5000758 7473766 2971623 1648853 X-24690 7918261 6977607 1794729 578973 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) 6378057 2729825 3298305 4979251 caffeic acid sulfate 10279720 7346184 gentisate 184699 9423276 8271322 1-oleoyl-GPC (18:1) 5921999 7216273 2842469 1980437 palmitoyl dihydrosphingomyelin (d18:0/16:0)* 7980162 7050585 1327396 1616070 4-cholesten-3-one 3132139 2029952 5046188 7782011 cysteinylglycine 6507498 5755053 2700878 3117544 carboxymethylproline 2428763 2834828 5909983 6930145 trigonelline (N'-methylnicotinate) 4216426 3878565 4013386 6049131 4-hydroxycinnamate sulfate 9762363 8465838 X-25502 140406 18106187 X-12096 1539009 2262758 2440997 12172322 sucrose 7066048 9972239 784648 642459 glucuronate 6019283 6005232 4200705 2267671 arabitol/xylitol 8568815 9214804 905421 268127 benzoate 3807477 2938179 7980476 4284918 feruloylputrescine 5849828 4818518 774234 7581508 4-hydroxycinnamate 814400 806946 2107507 15402556 isocitric lactone 8481294 9897456 330324 475997 2-aminophenol 807612 892422 10334215 7306408 cholesterol sulfate 6510082 4701316 2954178 5214100 X-24653 9403388 10023982 59573 N,N-dimethyl-5-aminovalerate 1045901 1308160 6638839 10494800 X-22812 9644003 9902329 nicotinate 4235133 2830664 4331713 8167226 argininate* 7341304 7415630 3518393 1372920 N1-methylguanosine 7280783 8955138 1312978 2239104 3,5-dihydroxyphenylpropionate 87534 87180 10341243 9448596 methylphosphate 6013689 1689870 3201885 9244475 myo-inositol 6573109 10321610 1764017 1618945 N-acetylmethionine sulfoxide 4125104 5625722 6757861 3890926 X-25326 3868884 3513220 6714290 6307444 3-methyl-2-oxovalerate 1614592 1908896 7253767 9644556 butyrylcarnitine (C4) 6756929 13749624 apigenin 3582465 2423080 8730665 5789244 leucylhydroxyproline* 7734850 11056087 728387 1044437 carotene diol (2) 7458575 4984652 4112129 4115814 formiminoglutamate 199796 229723 7943497 12338175 glycerophosphoglycerol 1216116 1538846 10472338 7501663 1-kestose 10664492 10116717 3-dehydrodeoxycholate 2591386 18285817 N-palmitoyl-sphinganine (d18:0/16:0) 7449949 8061681 2612295 3348866 galactonate 6809888 6480641 6518272 1894939 Flavone derivative C26H28O14 (4)* 3292603 2956145 12019737 3493693 2,3-dihydroxyisovalerate 191332 418984 15179616 5989998 12-ketolithocholate 5801663 16132022 X-25520 11958205 10310687 histamine 8923943 6432191 2280691 4656850 X-14904 3425678 3060693 8283043 7645405 X-24659 10747934 9233535 1537356 946835 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* 6258428 5001958 6295402 5070439 phytosphingosine 6773425 3786297 5228529 6864881 X-25212 3416374 3859145 6969280 8411690 1-palmitoyl-GPE (16:0) 6570011 5880570 4051081 6194913 arabinose 430026 16872848 5676892 pentose acid* 11216193 9472175 1745014 784179 carotene diol (3) 9377821 5949320 4213100 4195142 1-methyl-5-imidazoleacetate 1020075 1173433 5150048 16401420 beta-alanine 1472462 2295832 9664228 10560058 linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]* 1741422 3393748 18440778 787579 X-13507 7947014 6932214 3818621 5809488 triethanolamine 5132776 3755066 10141830 5964275 pyridoxal 378113 9453105 15398699 2-(4-hydroxyphenyl)propionate 25384378 uracil 5245040 3118976 4633066 12602189 dihomo-linoleate (20:2n6) 8685817 4154908 4062628 8705257 docosapentaenoate (n3 DPA; 22:5n3) 5801288 3479871 3536673 12921468 1,2-dilinoleoyl-GPC (18:2/18:2) 5624659 9795006 6749485 3754135 daidzein 7-O-glucuronide 7189171 18798302 chiro-inositol 2184570 9786830 13568921 518485 X-25854 1807505 1429490 6989909 16051895 2,6-dihydroxybenzoic acid 69621 118832 15822322 10282074 sphingosine 13496426.5 7631139 2782368 2433374 X-23267 4179781 2779983 12825919 6632702 glutamate, gamma-methyl ester 7547165 8827931 4510364 5832602 N-acetylaspartate (NAA) 2760763 1767660 5385372 16849540 leucylalanine 3481477 3432754 13237778 6732369 6-hydroxydaidzein 1031806 1021759 7223520 17619280 X-24668 16471669 10159950 283460 X-13007 4451726 3570709 9429888 9668455 25-hydroxycholesterol sulfate 9548295 17636541 L-urobilin 27543302 sphinganine 4313711 3568484 6046162 13662108 2-oleoylglycerol (18:1) 4698953 4412139 12810976 5826638 X-24665 17331238 9342721 1368988 X-24453 4607153 4252992 7650108 11598323 1,1-kestotetraose 14735842 13295287 174850 ribonate 12340534 11523095 2475226 1889989 N-acetylhistidine 10808171 11002904 2839309 3600955 gamma-glutamylvaline 13199476 15165135 1-methyladenine 16023687 12706392 X-24688 10986049 8351973 3540658 5862788 caprate (10:0) 7223421 11152040 5512054 4860383 biochanin A 8932246 6962023 8215848 4738191 X-25492 1128379 1886974 12823865 13167708 X-24730 9497656 8601823 5056745 6279552 I-urobilinogen 12460429 17162370 gamma-glutamylmethionine 12111597 12648350 823994 4159976 gamma-glutamyl-alpha-lysine 11018704.2 14253278.6 2704300 2481558 5-hydroxylysine 6084567 10856191 11761901 1761106 1-methylhypoxanthine 3521497 8138973 13090192 5734124 isopimaric acid 1376027 9065737 17183159 3217164 2-linoleoylglycerol (18:2) 5887356 4424172 15072635 5660887 N-acetyl-isoputreanine 6866976 5110902 8741410 10727278 N-acetylneuraminate 9337711 6812731 7203667 8101202 X-24609 6886260 8129133 14443895 2063082 4-methyl-2-oxopentanoate 2644508 3565509 10674934 14731136 oleoyl-linoleoyl-glycerol (18:1/18:2) [1] 2472497 5314014 23062902 973823 X-24715 14932523 17286264 300894 64307 glycerol 5579147 5316237 11212191 11232089 X-23732 16518897 17610080 soyasaponin III 7732499 7441450 14682356 4572102 citraconate/glutaconate 7428833 8127100 16196992 2727745 N-acetylthreonine 14819477 12031991 3803521 4040003 acetylcarnitine (C2) 2686252 7323784 9059344 15808247 thiamin (Vitamin B1) 21337461 8126367 2479003 3065373 pheophorbide A 2038417 2003501 23122572 7881111 mannonate* 18282417 15928369 444170 459058 N-acetylproline 9060503 9664701 9082858 7957484 X-23647 15010980 20489238 387202 putrescine 20446218 13648816 793663 1301982 genistein glucuronide* 10967888 25183519 41651 dehydroabietic acid 2193977 3829452 22933480 7400072 1-stearoyl-GPC (18:0) 17525075 10263346 3955158 4974919 leucylglycine 2987213 3002383 20321716 10631534 X-25882 18259922 17767743 717411 327200 agmatine 20875481 8461788 3266185 4542400 N-acetyltaurine 16807826 19667975 2159457 410677 gluconate 3702149 3200734 9966694 22291778 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) 4442660 3375066 13487139 18396158 N-acetylalanine 17348962 16271997 3524767 2884309 fumarate 3743709 2462726 10676300 23182644 palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* 4535906 7693785 25872759 2473541 ursodeoxycholate sulfate (1) 8417379 32219241 X-24973 10396930 10475975 7842850 12379805 delta-tocopherol 9464440 11604510 9329540 10766159 1-oleoyl-2-linoleoyl-GPC (18:1/18:2)* 10635042 11713700 11652846 7450736 equol 18529077 23155769 urea 22824747 19683055 alanylleucine 3384202 3447913 26156511 10178672 ferulate 2224566 1663907 18787524 21225978 beta-sitosterol 12710625 10317283 10224291 10811798 dihomo-linolenate (20:3n3 or n6) 16103553 6821003 4703810 16875656 10-heptadecenoate (17:1n7) 14837907 7182599 8055615 14520756 threonate 8026484 18067104 7584445 11211324 cysteine s-sulfate 14689945 18516049 6050876 5652185 glycerophosphoethanolamine 4685067 4983496 19393242 16006704 hexadecatrienoate (16:3n3) 8813333 9149954 11910847 15229698 alpha-hydroxyisovalerate 2152378 945388 27996914 14139396 X-24658 1433638 1162304 11705436 31828213 X-24712 13477401 14716188 16566406 1429789 X-23753 11538829 9838863 12032481 12829295 N-acetyl-1-methylhistidine* 14840729 13998378 7201045 10299938 stachydrine 8731064 7003099 11680903 19475697 N-carbamoylputrescine 3482143 2910232 8829840 31957326 X-24720 27462427 19982445 N-acetylhistamine 871074 843031 15731845 30040104 N-methyl-GABA 3487456 15734025 28426844 1-methyl-5-imidazolelactate 766195 709945 10718392 36015669 cysteine 16029074 15163880 8679110 9053146 stigmastadienone 13133372 10865215 11794525 13207358 erythronate* 11908774 11124858 13925889 12096352 N1,N10-dicoumaroylspermidine 23175138 23707961 1596363 992032 1-stearoyl-GPE (18:0) 22321896 18031734 4962948 5074331 X-24667 2940962 1806254 24946623 21464375 10-hydroxystearate 1088019 33590944 16488422 ascorbic acid 3-sulfate* 30705354 20303240 62422 159214 prolylglycine 22724882 24917116 2372313 1631704 N-acetyl-cadaverine 3813462 2065722 18361701 27915438 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 11752137 9668430 13028407 18104171 1-palmitoyl-GPC (16:0) 23520166 18442130 5500957 5120482 X-24664 34720227 18259991 X-25521 11602821 13117988 13232339 15053638 alpha-tocopherol acetate 12494138 9822668 21879358 9096035 N,N-dimethylvaline 1177141 1462385 24429131 26566151 N-acetylmethionine 18575719 18489923 10886985 5850880 formononetin 15514071 17247255 16394326 5571048 N-acetylarginine 22920613 26139823 2751133 3156178 5-oxoproline 8564853 12441181 12814964 21216758 X-23737 7408412 7255320 19805447 20789467 adenine 5993854 4880556 25632346 19268921 quinate 19148381 26080941 5569746 5598074 X-23782 18671510 20322006 9375945 8240452 X-25955 8173604 8785464 22067109 17821230 glycerophosphorylcholine (GPC) 12624410 13920033 19502745 11005817 cholesterol 23349222 15418991 9273908 10389092 taurochenodeoxycholic acid (7 or 27)-sulfate 38695113 20714977 ornithine 10156277 14134484 15145836 20308985 glycylisoleucine 4704607 4639465 27613806 23617171 X-23739 19581325 40791322 330546 2-isopropylmalate 26807355 33909978 linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]* 6922475 13357328 35426347 6249589 gamma-glutamylglycine 29925538 26961282 1099093 4371221 X-23648 33853767 28856297 X-23587 462440 417396 26024929 35987622 X-25950 353787 24895842 38345313 diacetylspermidine* 18520498 8218103 18133606 19466234 gulonate* 33334367 24695556 3751608 2752142 X-25343 28157524 23963858 13517396 linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]* 8228907 14096030 40661673 4432813 stearidonate (18:4n3) 15284520 15699097 17836484 20533967 cyclo(his-pro) 34060003 28009795 3781396 4144058 choline phosphate 15782 143669 16608236 54535730 hexadecadienoate (16:2n6) 15054234 16893609 20382944 19229833 soyasaponin II 28932787 26613813 12965799 3271061 N-palmitoyl-sphingosine (d18:1/16:0) 27567665 21103745 10529624 14223028 X-12117 2468332 2614270 11041926 57743580 X-19452 29978253 25238295 13160760 5502651 pantothenate 8947178 10032549 22442140 33296747 N-acetylglutamate 434101 591141 42793492 33651257 X-25881 32559435 30535548 6818364 8120125 pheophytin A 1617000 3157580 43731225 29604465 3-hydroxy-3-methylglutarate 3219785 3014860 41153489 32314103 7-ketodeoxycholate 35346264.5 44362105 octadecenedioylcarnitine (C18:1-DC)* 21363410 20065299 17837389 20613121 lyxonate 46021910 25996814 5178538 4361608 valylleucine 2947884 3202352 57605139 18204410 malate 20413837 20000373 20194421 22155603 erucate (22:1n9) 44881898 17518499 5566948 16485651 caprylate (8:0) 35860335 13397821 15879233 20515844 N-acetylglucosamine/N-acetylgalactosamine 221567 86531 46858351 38713927 linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* 6963691 14951670 60725952 3302120 X-25958 2333697 2124198 40131096 43736781 X-24672 58194503 33749347 N6-carboxymethyllysine 20169182 18196218 24213194 30536408 arabonate/xylonate 44657254 33594952 11826201 5473144 glycitein 11477129 12197527 65768954 6747732 uridine 1999596 1092879 39110316 55048291 2-oxindole-3-acetate 6060378 4672855 45382219 41473263 X-24753 17210398 18436159 34108203 27870650 X-20512 58998664 38295177 1803707 174514 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 31318257 20943300 26721531 21185005 1-methylnicotinamide 5190860 4926173 23477696 67009384 sulfate* 6845680 7037760 32662895 55273465 N-methylproline 554710 1145252 47495425 53242024 X-25522 351513 318743 44487572 58270846 histidine betaine (hercynine)* 50980083 48911779 4036031 spermidine 15412810 10326630 13042545 65775143 valerate (5:0) 344766 70328805 35397093 palmitoyl sphingomyelin (d18:1/16:0) 48061085 39452937 8425071 10254580 guanosine 9842613 9073187 37090049 50476825 5-hydroxypicolinic acid 30276421 32903464 21269426 22159938 cytidine 4194963 3065586 42515168 57717846 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] 11550571 20315379 69335483 6653924 3-(4-hydroxyphenyl)propionate 71226 47147 42679686 66531193 X-17162 43751054 66978220 histidine 17773776 23470217 31210752 39816011 deoxycholate 51140 24149757 89083119 pyridoxate 11478580 12542857 29890898 61125860 glycine 21487968 27121659 32865756 35538691 daidzein sulfate (1) 65159500 56534204 933002 203171 4-guanidinobutanoate 54644190 49065594 13444918 6292027 glycylleucine 9366261 11271133 58635880 45134297 maltol 890559 1025341 83820547 39611239 glycylvaline 9295548 10392663 67381895 42272083 stachyose 64483981 63819464 2915350 3872677 X-23748 28346109 29550133 42612482 40499645 X-24425 51125616 63032597 12503497 16089826 dimethylarginine (SDMA + ADMA) 38254501 37762397 42625250 24388488 pentadecanoate (15:0) 20218700.8 14064536 40674036 70781780 X-24680 84060565 63158251 362312 1-oleoylglycerol (18:1) 26615955 27059938 79804408 18505949 docosahexaenoate (DHA; 22:6n3) 53357158 32627884 20267226 46190923 digalactosylglycerol* 111033124 41674183 247958 carnitine 28068162 17927818 43433525 65561728 N6-carboxyethyllysine 32270204 33650914 42585245 48338537 (N(1) + N(8))-acetylspermidine 66084469 34775995 47479432 9521660 soyasaponin I 64368359 57984138 28849304 6958196 methionine sulfoxide 16336723 21957827 79008834 41637511 X-18410 27513829 25213873 51904257 55219481 nicotinamide 4324117 76632570 79205860 N6,N6,N6-trimethyllysine 57392663 70962942 17396965 15750809 pipecolate 4939834 4850574 90279682 62241004 ferulic acid 4-sulfate 84382340 78682893 421947 289503 lactobionate 6705515 6510295 61052273 91326196 glycitein sulfate (2) 88239167 79087884 282863 35938 N-acetylputrescine 69390353 47256617 14467181 37164250 2-oxoarginine* 77043078 80223098 6187487 5150625 taurine 5172254 8393917 106001504 49108343 xanthine 106364664 43573861 6762302 17566863 taurocholate 108475902 53572454 10954911 1693990 guanine 40857147 35739001 38652246 62664716 arachidate (20:0) 104179598 42628803 10539426 20958856 lactate 8602554 13189311 94613534 62179358 X-24707 98892782 77856518 1873936 901342 trans-urocanate 41730524 47490176 30648653 67043511 carotene diol (1) 64708097 58669055 33480986 33081513 13-HODE + 9-HODE 30788404 36350051 65441199 65179774 X-25949 8508190 7601460 68687415 114025692 phosphate 24624729 25246053 5968676 144191514 inosine 10301357 8384248 82778592 98903628 nicotinate ribonucleoside 3256010 3076814 114444896 79604919 X-12680 77830019 68044545 5290925 51847209 (12 or 13)-methylmyristate (a15:0 or i15:0) 2510123.9 3024479 51668703 148184777 arachidonate (20:4n6) 61760990 31821188 27052218 87418585 fructosyllysine 47488016 56718073 51960596 52385060 glycerate 16743690 17696535 70002644 114425708 citrate 47309186 55367241 35681134 83810358 1-linoleoylglycerol (18:2) 45972365 39478625 114335413 24316992 gamma-tocopherol/beta-tocopherol 62043083 61606348 50682096 50851813 carboxyethyl-GABA 47938457 40858728 64175874 80738177 N,N-dimethyl-pro-pro 78548745 75096465 44559890 36835525 betaine 81712302 56980285 58824710 39991056 X-23511 143501129 109126879 4215189 5249455 nicotianamine 38238401 35023688 61328720 128341553 gamma-glutamyl-epsilon-lysine 129024984.7 122461772 7368497 4318526 genistein 40231437 46303710 75616175 109837980 alpha-tocopherol 52516808 41167000 81220471 106751230 X-24474 86843424 99239382 44573578 51770297 deoxycarnitine 6865188 5110651 118969754 151900069 pinitol 108194911 145628862 38056961 6168080 asparagine 15695549 31981644 189164933 64634169 eicosapentaenoate (EPA; 20:5n3) 76267768 70166833 60544714 98193070 butyrate/isobutyrate (4:0) 335784 309759 183449755 142242956 myristate (14:0) 68447817 57667607 95231246 117020035 citrulline 5509352 5722495 111944408 222376360 N,N-dimethylalanine 159194869 192684363 eicosenoate (20:1) 171944491 58565792 38425991 83575546 daidzein 32758810 41065161 248835959 46894781 pro-hydroxy-pro 178259329 203181145 X-25957 66337930 80226014 120986461 128326936 3-(3-hydroxyphenyl)propionate 183096362 214640068 hypoxanthine 99373671 54763332 99600590 163640634 serine 37120665 35122086 171056403 178239193 trans-4-hydroxyproline 202259673 196375455 19341435 21184915 succinate 121454137 132220435 142051479 66561979 cholate 159883 323507 311601963 150735373 5-aminovalerate 7309525 6382650 208963993 293120433 X-25493 107198064 101888706 157425054 159585563 glucose 7885729 29598668 276834565 212319278 N,N,N-trimethyl-5-aminovalerate 225036945 313980955 palmitoleate (16:1n7) 105740333 95243462 184087953 189026834 X-25247 21953396 16620102 285932693 268162984 malonate 41878694 62190529 273991671 221735006 X-24027 161379154 150541321 215809536 145776669 threonine 76026090 78953201 293244051 296238997 imidazole propionate 3988755 3755790 307393547 432948438 tyrosine 88002963 96172492 307525258 274780257 aspartate 150452334 100295699 225591623 343702090 tryptophan 99193282 115182163 317835937 295868338 raffinose 566993501 271926053 genistein sulfate* 487629782 377706095 5881091 527650 daidzein sulfate (2) 573285979 479428740 3271658 541887 alanine 123717168 148988569 415985087 371320410 creatine 390256416 304769432 197289686 205169543 N,N,N-trimethyl-alanylproline betaine (TMAP) 356127220 319803899 253525450 220395449 glutamine 169134495 244037719 412553472 359439767 X-24670 764372338 434727186 73148 tauro-beta-muricholate 808462367 366375689 26902739 4150556 beta-muricholate 1302505 1689782 953856686 686605289 linolenate [alpha or gamma; (18:3n3 or 6)] 411776673 392372691 513072878 589181085 lysine 313100415 441978297 792763156 755028456 creatinine 941444577 1134901287 231678790 14054964 methionine 282540469 301344042 931452040 845610264 valine 370938578 427328732 971452936 852223351 choline 1096671447 1339390382 171937579 243594489 palmitate (16:0) 1498643794 798153432 524657369 798923052 glutamate 415472534 564419470 1160091912 1481640213 phenylalanine 522696039 600237962 1581015261 1366759332 arginine 595379711 954298809 1476764539 1078285156 oleate/vaccenate (18:1) 1300184298 686265279 693252492 1662593511 isoleucine 777766728 908124600 1737844321 1639546823 leucine 743955629 829337905 1885597083 1695586280 proline 2668995146 2968881889 894188052 1015474510 linoleate (18:2n6) 2954631572 2178421791 3092236974 4201722543 metabolite_name CHEM_ID LIB_ID COMP_ID CHRO_LIB_ENTRY_ID SUPER_PATHWAY SUB_PATHWAY PATHWAY_SORTORDER TYPE INCHIKEY SMILES S-1-pyrroline-5-carboxylate 35 400 42370 166164 Amino Acid Glutamate Metabolism 62 NAMED DWAKNKKXGALPNW-REWHXWOFAV OC(C1CCC=N1)=O putrescine 49 400 1408 155357 Amino Acid Polyamine Metabolism 537 NAMED KIDHWZJUCRJVML-UHFFFAOYAX NCCCCN spermidine 50 400 485 155305 Amino Acid Polyamine Metabolism 545 NAMED ATHGHQPFGPMSJY-UHFFFAOYAK NCCCCNCCCN 1-methyladenine 54 400 1527 155393 Nucleotide Purine Metabolism, Adenine containing 4149 NAMED HPZMWTNATZPBIH-UHFFFAOYAF CN1C=NC2=C(C1=N)N=CN2 1-methylnicotinamide 55 400 27665 155829 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4317 NAMED LDHMAVIPBRSVRG-UHFFFAOYAE C[N+]1=CC(C([NH-])=O)=CC=C1 12,13-DiHOME 62 209 38395 143675 Lipid Fatty Acid, Dihydroxy 2031 NAMED CQSLTKIXAJTQGA-FLIBITNWBI CCCCCC(C(C/C=CCCCCCCCC(O)=O)O)O 5-hydroxyindoleacetate 71 400 437 155303 Amino Acid Tryptophan Metabolism 290 NAMED DUUGKQCEGZLZNO-UHFFFAOYAY OC1=CC=C(NC=C2CC(O)=O)C2=C1 uridine-2',3'-cyclic monophosphate 75 209 37137 127657 Nucleotide Pyrimidine Metabolism, Uracil containing 4219 NAMED HWDMHJDYMFRXOX-UHFFFAOYAA OCC1OC(N2C=CC(NC2=O)=O)C3OP(O)(OC13)=O 2-oxoadipate 92 209 38347 141864 Amino Acid Lysine Metabolism 125 NAMED FGSBNBBHOZHUBO-UHFFFAOYAU OC(C(CCCC(O)=O)=O)=O alpha-ketoglutarate 93 305 528 146398 Energy TCA Cycle 1446 NAMED KPGXRSRHYNQIFN-UHFFFAOYAN O=C(C(O)=O)CCC(O)=O kynurenate 98 209 1417 124553 Amino Acid Tryptophan Metabolism 272 NAMED HCZHHEIFKROPDY-UHFFFAOYAN OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1 3-hydroxyisobutyrate 111 305 1549 147711 Amino Acid Leucine, Isoleucine and Valine Metabolism 428 NAMED DBXBTMSZEOQQDU-REWHXWOFAW CC(C(O)=O)CO 3-hydroxy-3-methylglutarate 112 305 531 146400 Lipid Mevalonate Metabolism 3176 NAMED NPOAOTPXWNWTSH-NUQVWONBAH CC(CC(O)=O)(CC(O)=O)O cholate 136 209 22842 124689 Lipid Primary Bile Acid Metabolism 3454 NAMED BHQCQFFYRZLCQQ-OELDTZBJBZ O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](O)CC4C1 4-hydroxyphenylacetate 144 209 541 123169 Amino Acid Phenylalanine Metabolism 159 NAMED XQXPVVBIMDBYFF-REWHXWOFAL OC(CC1=CC=C(C=C1)O)=O 5,6-dihydrothymine 158 400 1418 155364 Nucleotide Pyrimidine Metabolism, Thymine containing 4281 NAMED NBAKTGXDIBVZOO-UHFFFAOYAR O=C(NCC1C)NC1=O hypoxanthine 171 400 3127 155485 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4121 NAMED FDGQSTZJBFJUBT-UHFFFAOYAJ O=C1C(N=CN2)=C2N=CN1 guanine 172 400 32352 155912 Nucleotide Purine Metabolism, Guanine containing 4184 NAMED UYTPUPDQBNUYGX-UHFFFAOYAE NC(N1)=NC2=C(NC=N2)C1=O 9,10-DiHOME 179 209 38399 143740 Lipid Fatty Acid, Dihydroxy 2032 NAMED XEBKSQSGNGRGDW-YFHOEESVBC CCCCC/C=CCC(C(CCCCCCCC(O)=O)O)O linoleate (18:2n6) 180 209 1105 125969 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1568 NAMED OYHQOLUKZRVURQ-HZJYTTRNBX OC(CCCCCCC/C=CC/C=CCCCCC)=O quinolinate 182 400 1899 155456 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4301 NAMED GJAWHXHKYYXBSV-UHFFFAOYAW OC(C(C=CC=N1)=C1C(O)=O)=O N6,N6,N6-trimethyllysine 189 400 1498 155380 Amino Acid Lysine Metabolism 116 NAMED MXNRLFUSFKVQSK-UHFFFAOYAO C[N+](C)(CCCCC(C([O-])=O)N)C N-acetylputrescine 192 400 37496 156406 Amino Acid Polyamine Metabolism 538 NAMED KLZGKIDSEJWEDW-UHFFFAOYAE CC(NCCCCN)=O N-formylmethionine 194 305 2829 147946 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 437 NAMED PYUSHNKNPOHWEZ-YFKPBYRVBS CSCCC(C(O)=O)NC=O glycolate (hydroxyacetate) 203 305 15737 147745 Xenobiotics Chemical 6160 NAMED AEMRFAOFKBGASW-UHFFFAOYAR OCC(O)=O adenosine 5'-monophosphate (AMP) 209 400 32342 155907 Nucleotide Purine Metabolism, Adenine containing 4140 NAMED UDMBCSSLTHHNCD-RWLQFSFNBF NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(O)=O 2'-deoxyadenosine 211 400 1553 155395 Nucleotide Purine Metabolism, Adenine containing 4170 NAMED OLXZPDWKRNYJJZ-RRKCRQDMBK NC1=C(N=CN2C(CC3O)OC3CO)C2=NC=N1 5-methylthioadenosine (MTA) 212 400 1419 155365 Amino Acid Polyamine Metabolism 556 NAMED WUUGFSXJNOTRMR-IOSLPCCCBD NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSC)O3 N6-methyladenosine 213 400 37114 156329 Nucleotide Purine Metabolism, Adenine containing 4155 NAMED VQAYFKKCNSOZKM-IOSLPCCCBA OC(C1O)C(OC1CO)N(C=N2)C3=C2C(NC)=NC=N3 allantoic acid 218 305 33434 146950 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4135 NAMED NUCLJNSWZCHRKL-UHFFFAOYAF OC(C(NC(N)=O)NC(N)=O)=O arachidonate (20:4n6) 229 209 1110 125971 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1574 NAMED YZXBAPSDXZZRGB-DOFZRALJBE CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O arginine 231 400 1638 155435 Amino Acid Urea cycle; Arginine and Proline Metabolism 483 NAMED ODKSFYDXXFIFQN-UHFFFAOYAT N=C(N)NCCCC(N)C(O)=O argininosuccinate 232 400 15497 155552 Amino Acid Urea cycle; Arginine and Proline Metabolism 484 NAMED KDZOASGQNOPSCU-UHFFFAOYAF NC(C(O)=O)CCCNC(NC(C(O)=O)CC(O)=O)=N aspartate 234 400 443 155304 Amino Acid Alanine and Aspartate Metabolism 36 NAMED CKLJMWTZIZZHCS-REOHCLBHBW NC(C(O)=O)CC(O)=O 2-hydroxyphenylacetate 235 305 1432 145724 Amino Acid Phenylalanine Metabolism 156 NAMED CCVYRRGZDBSHFU-UHFFFAOYAL OC(CC1=C(O)C=CC=C1)=O 3-(4-hydroxyphenyl)lactate 240 209 32197 123321 Amino Acid Tyrosine Metabolism 181 NAMED JVGVDSSUAVXRDY-UHFFFAOYAV OC(C(O)=O)CC1=CC=C(O)C=C1 phenylpyruvate 241 209 566 124529 Amino Acid Phenylalanine Metabolism 150 NAMED BTNMPGBKDVTSJY-UHFFFAOYAU O=C(C(O)=O)CC1=CC=CC=C1 beta-alanine 244 400 55 155295 Nucleotide Pyrimidine Metabolism, Uracil containing 4240 NAMED UCMIRNVEIXFBKS-UHFFFAOYAL NCCC(O)=O biliverdin 250 402 2137 158009 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4412 NAMED QBUVFDKTZJNUPP-BBROENKCBK CC1=C(/C=C(N2)/C(C=C)=C(C)C2=O)NC(/C=C3C(CCC(O)=O)=C(C)C(/C=C(N4)C(C)=C(C=C)C4=O)=N)=C1CCC(O)=O succinate 252 305 1437 147106 Energy TCA Cycle 1449 NAMED KDYFGRWQOYBRFD-UHFFFAOYAC OC(CCC(O)=O)=O 3-hydroxybutyrate (BHBA) 254 305 542 145710 Lipid Ketone Bodies 1939 NAMED WHBMMWSBFZVSSR-UHFFFAOYAO CC(O)CC(O)=O cholesterol 266 402 63 164177 Lipid Sterol 3193 NAMED HVYWMOMLDIMFJA-LBHVWCRMBB CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CC[C@H](O)C3)C)C4CC1 choline phosphate 267 400 34396 156099 Lipid Phospholipid Metabolism 2234 NAMED YHHSONZFOIEMCP-UHFFFAOYAD C[N+](C)(CCOP(O)([O-])=O)C creatinine 275 400 513 155307 Amino Acid Creatine Metabolism 529 NAMED DDRJAANPRJIHGJ-UHFFFAOYAV CN(C(N1)=N)CC1=O cysteinylglycine 278 400 35637 156206 Amino Acid Glutathione Metabolism 576 NAMED ZUKPVRWZDMRIEO-UHFFFAOYAS NC(C(NCC(O)=O)=O)CS cytidine 5'-monophosphate (5'-CMP) 282 400 2372 155469 Nucleotide Pyrimidine Metabolism, Cytidine containing 4248 NAMED IERHLVCPSMICTF-FHLVPPQOBD NC1=NC(N(C2OC(C(C2O)O)COP(O)(O)=O)C=C1)=O sphingosine 297 402 17747 158164 Lipid Sphingosines 3160 NAMED WWUZIQQURGPMPG-CCEZHUSRBL CCCCCCCCCCCCC/C=C/C(C(CO)N)O 2'-deoxycytidine 5'-monophosphate 298 400 533 155313 Nucleotide Pyrimidine Metabolism, Cytidine containing 4261 NAMED NCMVOABPESMRCP-JZOUJQBSBG NC1=NC(N(C2CC(C(O2)COP(O)(O)=O)O)C=C1)=O deoxycholate 302 209 1114 125714 Lipid Secondary Bile Acid Metabolism 3480 NAMED KXGVEGMKQFWNSR-LLQZFEROBK CC12[C@@]([C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)([H])CC[C@]1([H])[C@]([H])(C)CCC(O)=O cystathionine 310 400 15705 155581 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 453 NAMED ILRYLPWNYFXEMH-UHFFFAOYAH OC(C(CCSCC(N)C(O)=O)N)=O homocysteine 311 400 15128 155533 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 450 NAMED FFFHZYDWPBMWHY-UHFFFAOYAS O=C(C(CCS)N)O sphinganine 313 402 17769 158166 Lipid Sphingolipid Synthesis 3001 NAMED OTKJDMGTUTTYMP-UHFFFAOYAS CCCCCCCCCCCCCCCC(C(CO)N)O fumarate 330 305 1643 146876 Energy TCA Cycle 1450 NAMED VZCYOOQTPOCHFL-OWOJBTEDBF OC(/C=C/C(O)=O)=O gamma-glutamylglutamate 331 400 36738 156248 Peptide Gamma-glutamyl Amino Acid 634 NAMED OWQDWQKWSLFFFR-WDSKDSINBR O=C(O)C(N)CCC(NC(C(O)=O)CCC(O)=O)=O gluconate 338 305 587 147098 Xenobiotics Food Component/Plant 4806 NAMED RGHNJXZEOKUKBD-SQOUGZDYBY OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O glutarate (C5-DC) 339 305 396 146390 Lipid Fatty Acid, Dicarboxylate 1660 NAMED JFCQEDHGNNZCLN-NUQVWONBAE OC(CCCC(O)=O)=O glycine 340 400 58 160611 Amino Acid Glycine, Serine and Threonine Metabolism 1 NAMED DHMQDGOQFOQNFH-UHFFFAOYAW NCC(O)=O guanidinoacetate 344 400 43802 157048 Amino Acid Creatine Metabolism 527 NAMED BPMFZUMJYQTVII-UHFFFAOYAQ NC(NCC(O)=O)=N 2'-deoxyguanosine 348 305 1411 147940 Nucleotide Purine Metabolism, Guanine containing 4201 NAMED YKBGVTZYEHREMT-KVQBGUIXBI OC1=C(N=CN2C(CC3O)OC3CO)C2=NC(N)=N1 histamine 354 400 1574 155412 Amino Acid Histidine Metabolism 88 NAMED NTYJJOPFIAHURM-UHFFFAOYAP NCCC1=CNC=N1 histidine 355 209 59 123153 Amino Acid Histidine Metabolism 70 NAMED HNDVDQJCIGZPNO-UHFFFAOYAG NC(C(O)=O)CC1=CN=CN1 hypotaurine 358 400 590 155331 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 470 NAMED VVIUBCNYACGLLV-UHFFFAOYAM NCCS(O)=O inosine 361 400 1123 155348 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4120 NAMED UGQMRVRMYYASKQ-DGPXGRDGBU O[C@H]1[C@H](N2C(N=CN=C3O)=C3N=C2)O[C@H](CO)[C@H]1O myo-inositol 363 305 1124 145716 Lipid Inositol Metabolism 2202 NAMED CDAISMWEOUEBRE-GPIVLXJGBG O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O inositol 1-phosphate (I1P) 370 305 43849 149790 Lipid Inositol Metabolism 2211 NAMED INAPMGSXUVUWAF-PTQMNWPWBP O[C@@H]1[C@H]([C@@H]([C@H]([C@H]([C@H]1O)O)OP(O)(O)=O)O)O isoleucine 376 400 1125 155350 Amino Acid Leucine, Isoleucine and Valine Metabolism 385 NAMED AGPKZVBTJJNPAG-UHFFFAOYAW NC(C(O)=O)C(C)CC 3-sulfo-L-alanine 382 400 47089 157351 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 481 NAMED XVOYSCVBGLVSOL-REOHCLBHBO O=C(O)C(N)CS(=O)(O)=O citrulline 391 400 2132 155460 Amino Acid Urea cycle; Arginine and Proline Metabolism 492 NAMED RHGKLRLOHDJJDR-UHFFFAOYAQ NC(C(O)=O)CCCNC(N)=O leucine 397 400 60 155300 Amino Acid Leucine, Isoleucine and Valine Metabolism 332 NAMED O=C([C@H](CC(C)C)N)O lithocholate 405 209 1483 125730 Lipid Secondary Bile Acid Metabolism 3495 NAMED SMEROWZSTRWXGI-HVATVPOCBI O=C(CCC(C(CCC1C2CCC3CC4O)C1(CCC2C3(CC4)C)C)C)O lysine 407 400 1301 155354 Amino Acid Lysine Metabolism 105 NAMED KDXKERNSBIXSRK-YFKPBYRVBE NC(C(O)=O)CCCCN malate 409 209 1303 123199 Energy TCA Cycle 1452 NAMED BJEPYKJPYRNKOW-UHFFFAOYAM OC(C(O)=O)CC(O)=O methionine 415 400 1302 155355 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 434 NAMED FFEARJCKVFRZRR-BYPYZUCNBW CSCCC(N)C(O)=O methylmalonate (MMA) 418 305 1496 145730 Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1775 NAMED ZIYVHBGGAOATLY-UHFFFAOYAT O=C(C(C(O)=O)C)O inositol hexakisphosphate 421 209 39575 145125 Lipid Inositol Metabolism 2228 NAMED IMQLKJBTEOYOSI-XNTDZNLYBB O=P(O)(O[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)O palmitate (16:0) 424 209 1336 125720 Lipid Long Chain Saturated Fatty Acid 1511 NAMED IPCSVZSSVZVIGE-UHFFFAOYAJ OC(CCCCCCCCCCCCCCC)=O nicotinamide 432 400 594 155332 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4305 NAMED DFPAKSUCGFBDDF-UHFFFAOYAZ NC(C1=CN=CC=C1)=O ornithine 444 400 1493 155375 Amino Acid Urea cycle; Arginine and Proline Metabolism 487 NAMED AHLPHDHHMVZTML-BYPYZUCNBZ O=C(O)[C@@H](N)CCCN orotate 445 305 1505 146440 Nucleotide Pyrimidine Metabolism, Orotate containing 4208 NAMED PXQPEWDEAKTCGB-UHFFFAOYAD O=C(C1=CC(O)=NC(O)=N1)O palmitoleate (16:1n7) 452 209 33447 126083 Lipid Long Chain Monounsaturated Fatty Acid 1530 NAMED SECPZKHBENQXJG-FPLPWBNLBE CCCCCCC=C/CCCCCCCC(O)=O phenylalanine 460 400 64 155301 Amino Acid Phenylalanine Metabolism 140 NAMED COLNVLDHVKWLRT-QMMMGPOBBC NC(C(O)=O)CC1=CC=CC=C1 phosphate 461 400 42109 156915 Energy Oxidative Phosphorylation 1469 NAMED NBIIXXVUZAFLBC-DFZHHIFOAA O=P(O)(O)O phytosphingosine 469 402 1510 157932 Lipid Sphingolipid Synthesis 3004 NAMED AERBNCYCJBRYDG-FGTMMUONBE O[C@@H]([C@@H](O)[C@@H](N)CO)CCCCCCCCCCCCCC proline 480 400 1898 155455 Amino Acid Urea cycle; Arginine and Proline Metabolism 495 NAMED ONIBWKKTOPOVIA-BYPYZUCNBZ OC(C1CCCN1)=O lactate 482 305 527 146396 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1240 NAMED JVTAAEKCZFNVCJ-UHFFFAOYAX CC(O)C(O)=O pyridoxal 491 400 1651 155439 Cofactors and Vitamins Vitamin B6 Metabolism 4451 NAMED RADKZDMFGJYCBB-UHFFFAOYAP OC1=C(C)N=CC(CO)=C1C=O riboflavin (Vitamin B2) 500 209 1827 123225 Cofactors and Vitamins Riboflavin Metabolism 4333 NAMED AUNGANRZJHBGPY-SCRDCRAPBG OC(C(O)C(O)CO)CN1C(C=C2C)=C(C=C2C)N=C(C(N3)=O)C1=NC3=O salicylate 501 305 1515 164364 Xenobiotics Drug - Topical Agents 5960 NAMED 4000 OC1=C(C(O)=O)C=CC=C1 serine 503 400 1648 155437 Amino Acid Glycine, Serine and Threonine Metabolism 10 NAMED MTCFGRXMJLQNBG-REOHCLBHBX OC([C@@H](N)CO)=O serotonin 504 400 2342 155468 Amino Acid Tryptophan Metabolism 287 NAMED QZAYGJVTTNCVMB-UHFFFAOYAX NCCC1=CNC(C=C2)=C1C=C2O spermine 507 400 603 155336 Amino Acid Polyamine Metabolism 552 NAMED PFNFFQXMRSDOHW-UHFFFAOYAC NCCCNCCCCNCCCN taurine 512 400 2125 155458 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 471 NAMED XOAAWQZATWQOTB-UHFFFAOYAA NCCS(=O)(O)=O myristate (14:0) 519 209 1365 125728 Lipid Long Chain Saturated Fatty Acid 1508 NAMED TUNFSRHWOTWDNC-UHFFFAOYAZ OC(CCCCCCCCCCCCC)=O urea 533 400 1670 155443 Amino Acid Urea cycle; Arginine and Proline Metabolism 485 NAMED XSQUKJJJFZCRTK-UHFFFAOYAF O=C(N)N uridine 535 209 606 123185 Nucleotide Pyrimidine Metabolism, Uracil containing 4220 NAMED DRTQHJPVMGBUCF-XVFCMESIBG OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O 2'-deoxyuridine 536 305 1412 147476 Nucleotide Pyrimidine Metabolism, Uracil containing 4236 NAMED MXHRCPNRJAMMIM-SHYZEUOFBK O=C(NC1=O)N(C=C1)C(CC2O)OC2CO trans-urocanate 537 400 607 155340 Amino Acid Histidine Metabolism 78 NAMED LOIYMIARKYCTBW-OWOJBTEDBA O=C(O)/C=C/C1=CNC=N1 glutamate 561 400 57 155297 Amino Acid Glutamate Metabolism 44 NAMED WHUUTDBJXJRKMK-UHFFFAOYAD O=C(O)[C@@H](N)CCC(O)=O glutamine 563 400 53 155293 Amino Acid Glutamate Metabolism 45 NAMED ZDXPYRJPNDTMRX-VKHMYHEABV OC([C@@H](N)CCC(N)=O)=O threonine 564 400 1284 155352 Amino Acid Glycine, Serine and Threonine Metabolism 17 NAMED AYFVYJQAPQTCCC-GBXIJSLDBG N[C@H](C(O)=O)[C@H](O)C tryptophan 565 400 54 155294 Amino Acid Tryptophan Metabolism 254 NAMED QIVBCDIJIAJPQS-VIFPVBQEBP O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2 valine 566 400 1649 155438 Amino Acid Leucine, Isoleucine and Valine Metabolism 416 NAMED KZSNJWFQEVHDMF-BYPYZUCNBW N[C@H](C(O)=O)C(C)C nicotinate 567 209 1504 125977 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4302 NAMED PVNIIMVLHYAWGP-UHFFFAOYAA OC(C1=CC=CN=C1)=O pyridoxamine 568 400 2150 155464 Cofactors and Vitamins Vitamin B6 Metabolism 4448 NAMED NHZMQXZHNVQTQA-UHFFFAOYAS NCC(C(O)=C(C)N=C1)=C1CO glucose 572 305 48152 151982 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1223 NAMED WQZGKKKJIJFFOK-DVKNGEFBBQ O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O adenosine 798 400 555 155320 Nucleotide Purine Metabolism, Adenine containing 4147 NAMED OIRDTQYFTABQOQ-KQYNXXCUBX NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3 betaine 799 400 3141 155487 Amino Acid Glycine, Serine and Threonine Metabolism 7 NAMED KWIUHFFTVRNATP-UHFFFAOYAI O=C(C[N+](C)(C)C)[O-] cysteine 800 400 1868 155454 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 455 NAMED XUJNEKJLAYXESH-REOHCLBHBU SC[C@H](N)C(O)=O mannose 803 305 48153 152039 Carbohydrate Fructose, Mannose and Galactose Metabolism 1353 NAMED GZCGUPFRVQAUEE-KVTDHHQDBB O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)[C@H]1O dimethylglycine 806 400 5086 155492 Amino Acid Glycine, Serine and Threonine Metabolism 6 NAMED FFDGPVCHZBVARC-UHFFFAOYAX CN(C)CC(O)=O alanine 811 400 1126 155351 Amino Acid Alanine and Aspartate Metabolism 29 NAMED QNAYBMKLOCPYGJ-REOHCLBHBS O=C(O)[C@@H](N)C tyrosine 815 400 1299 155353 Amino Acid Tyrosine Metabolism 162 NAMED OUYCCCASQSFEME-QMMMGPOBBZ N[C@@H](CC1=CC=C(O)C=C1)C(O)=O malonate 818 305 15872 147518 Lipid Fatty Acid Synthesis 1473 NAMED OFOBLEOULBTSOW-UHFFFAOYAJ O=C(O)CC(O)=O pseudouridine 821 209 33442 125870 Nucleotide Pyrimidine Metabolism, Uracil containing 4222 NAMED HZIOZCLEXIYJAD-JWMKEVCDBU O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(C2=CNC(NC2=O)=O)[H] pyruvate 823 305 48990 160586 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1239 NAMED LCTONWCANYUPML-REWHXWOFAD CC(C(O)=O)=O uracil 825 400 605 155338 Nucleotide Pyrimidine Metabolism, Uracil containing 4221 NAMED ISAKRJDGNUQOIC-UHFFFAOYAV O=C(NC=C1)NC1=O xylose 826 305 15581 146484 Carbohydrate Pentose Metabolism 1267 NAMED PYMYPHUHKUWMLA-WISUUJSJBP O=C[C@@H]([C@H]([C@@H](CO)O)O)O cytidine 827 400 514 155308 Nucleotide Pyrimidine Metabolism, Cytidine containing 4252 NAMED UHDGCWIWMRVCDJ-XVFCMESIBD OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O arabinose 828 305 575 146408 Carbohydrate Pentose Metabolism 1269 NAMED PYMYPHUHKUWMLA-WDCZJNDABW O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O uridine 5'-monophosphate (UMP) 869 400 2856 155482 Nucleotide Pyrimidine Metabolism, Uracil containing 4215 NAMED DJJCXFVJDGTHFX-FHLVPPQOBI O[C@]1([H])[C@@](O)([H])[C@](COP(O)(O)=O)([H])O[C@]1(N(C=C2)C(NC2=O)=O)[H] thymidine 872 209 2183 124827 Nucleotide Pyrimidine Metabolism, Thymine containing 4275 NAMED IQFYYKKMVGJFEH-XLPZGREQBQ O=C(NC(C(C)=C1)=O)N1[C@]2([C@@]([C@@]([C@@](CO)(O2)[H])(O)[H])([H])[H])[H] thiamin (Vitamin B1) 873 400 5341 155495 Cofactors and Vitamins Thiamine Metabolism 4421 NAMED NC1=C(C[N+]2=CSC(CC[O-])=C2C)C=NC(C)=N1 fructose 878 305 48195 153126 Carbohydrate Fructose, Mannose and Galactose Metabolism 1347 NAMED BJHIKXHVCXFQLS-UYFOZJQFBH OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O raffinose 879 209 586 123179 Carbohydrate Disaccharides and Oligosaccharides 1336 NAMED MUPFEKGTMRGPLJ-ZQSKZDJDBO [H][C@@](OC(CO)([H])[C@]([H])(O)[C@@]([H])1O)(OCC(O[C@]([H])(O[C@]2(C([C@]([H])(O)[C@@](O2)(CO)[H])(O)[H])CO)[C@@]([H])3O)([H])[C@](O)([H])[C@@]3([H])O)[C@@]1([H])O adenine 880 400 554 155319 Nucleotide Purine Metabolism, Adenine containing 4148 NAMED GFFGJBXGBJISGV-UHFFFAOYAT NC1=NC=NC2=C1N=CN2 cytosine 881 400 573 155326 Nucleotide Pyrimidine Metabolism, Cytidine containing 4253 NAMED OPTASPLRGRRNAP-UHFFFAOYAY NC1=NC(NC=C1)=O thymine 882 209 604 126810 Nucleotide Pyrimidine Metabolism, Thymine containing 4278 NAMED RWQNBRDOKXIBIV-UHFFFAOYAL O=C1C(C)=CNC(N1)=O caprate (10:0) 888 209 1642 125736 Lipid Medium Chain Fatty Acid 1495 NAMED GHVNFZFCNZKVNT-UHFFFAOYAC CCCCCCCCCC(O)=O nonadecanoate (19:0) 892 209 1356 125722 Lipid Long Chain Saturated Fatty Acid 1517 NAMED ISYWECDDZWTKFF-UHFFFAOYAR CCCCCCCCCCCCCCCCCCC(O)=O arachidate (20:0) 893 209 1118 125716 Lipid Long Chain Saturated Fatty Acid 1518 NAMED VKOBVWXKNCXXDE-UHFFFAOYAB CCCCCCCCCCCCCCCCCCCC(O)=O ribose 914 305 1471 147709 Carbohydrate Pentose Metabolism 1261 NAMED PYMYPHUHKUWMLA-LMVFSUKVBD O=C[C@@H]([C@@H]([C@@H](CO)O)O)O asparagine 917 400 512 155306 Amino Acid Alanine and Aspartate Metabolism 40 NAMED DCXYFEDJOCDNAF-REOHCLBHBD NC(C[C@H](N)C(O)=O)=O N-stearoyl-sphinganine (d18:0/18:0)* 922 402 1759 211070 Lipid Dihydroceramides 3013 NAMED KZTJQXAANJHSCE-OIDHKYIRBS CCCCCCCCCCCCCCCCCC(N[C@H]([C@H](O)CCCCCCCCCCCCCCC)CO)=O dihydroorotate 923 305 601 145712 Nucleotide Pyrimidine Metabolism, Orotate containing 4207 NAMED UFIVEPVSAGBUSI-UHFFFAOYAI O=C(C(NC1=O)CC(N1)=O)O heptanoate (7:0) 925 209 1644 125738 Lipid Medium Chain Fatty Acid 1491 NAMED MNWFXJYAOYHMED-UHFFFAOYAP CCCCCCC(O)=O caproate (6:0) 926 209 32489 125850 Lipid Medium Chain Fatty Acid 1490 NAMED FUZZWVXGSFPDMH-UHFFFAOYAY CCCCCC(O)=O caprylate (8:0) 932 209 32492 125852 Lipid Medium Chain Fatty Acid 1492 NAMED WWZKQHOCKIZLMA-UHFFFAOYAH CCCCCCCC(O)=O stachyose 934 305 54884 207771 Carbohydrate Disaccharides and Oligosaccharides 1304 NAMED LMRVFVDBBWZLJM-KZCQQNKXBU O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@]4(O[C@@H]([C@H]([C@@H]4O)O)CO)CO)CO sucrose 935 305 1519 147116 Carbohydrate Disaccharides and Oligosaccharides 1326 NAMED CZMRCDWAGMRECN-UGDNZRGBBE OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O pyridoxine (Vitamin B6) 936 400 608 155341 Cofactors and Vitamins Vitamin B6 Metabolism 4446 NAMED LXNHXLLTXMVWPM-UHFFFAOYAQ OC1=C(C)N=CC(CO)=C1CO pentadecanoate (15:0) 980 209 1361 125726 Lipid Long Chain Saturated Fatty Acid 1510 NAMED WQEPLUUGTLDZJY-UHFFFAOYAK O=C(O)CCCCCCCCCCCCCC trans-4-hydroxyproline 1001 400 32306 155905 Amino Acid Urea cycle; Arginine and Proline Metabolism 513 NAMED PMMYEEVYMWASQN-DMTCNVIQBF O[C@@H]1C[C@@H](C(O)=O)NC1 allantoin 1002 305 1107 146424 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4134 NAMED POJWUDADGALRAB-UHFFFAOYAE O=C(N1)C(NC(N)=O)NC1=O xanthine 1004 400 3147 155488 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4122 NAMED LRFVTYWOQMYALW-UHFFFAOYAT O=C(N1)C(N=CN2)=C2NC1=O 5-oxoproline 1021 209 1494 123209 Amino Acid Glutathione Metabolism 579 NAMED ODHCTXKNWHHXJC-VKHMYHEABY O=C1CC[C@@H]([C@@](O)=O)N1 picolinate 1022 400 1512 155387 Amino Acid Tryptophan Metabolism 282 NAMED SIOXPEMLGUPBBT-UHFFFAOYAC O=C(O)C1=NC=CC=C1 pantothenate 1024 400 1508 155385 Cofactors and Vitamins Pantothenate and CoA Metabolism 4337 NAMED GHOKWGTUZJEAQD-ZETCQYMHBS O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO pipecolate 1025 400 1444 155369 Amino Acid Lysine Metabolism 131 NAMED OC(C1NCCCC1)=O 5-methylcytosine 1049 400 21106 155741 Nucleotide Pyrimidine Metabolism, Cytidine containing 4259 NAMED LRSASMSXMSNRBT-UHFFFAOYAO NC1=NC(NC=C1C)=O glycerate 1052 305 1572 146444 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1243 NAMED RBNPOMFGQQGHHO-UHFFFAOYAE O=C(O)C(O)CO 3-ureidopropionate 1053 400 3155 155489 Nucleotide Pyrimidine Metabolism, Uracil containing 4239 NAMED JSJWCHRYRHKBBW-UHFFFAOYAH OC(CCNC(N)=O)=O N-acetylleucine 1082 209 1587 126818 Amino Acid Leucine, Isoleucine and Valine Metabolism 336 NAMED WXNXCEHXYPACJF-ZETCQYMHBF O=C(O)[C@H](CC(C)C)NC(C)=O N-acetylmethionine 1083 209 1589 124587 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 435 NAMED XUYPXLNMDZIRQH-LURJTMIEBN O=C(O)[C@H](CCSC)NC(C)=O N-acetylvaline 1084 209 1591 124807 Amino Acid Leucine, Isoleucine and Valine Metabolism 417 NAMED IHYJTAOFMMMOPX-LURJTMIEBI O=C(O)[C@@H](NC(C)=O)C(C)C erucate (22:1n9) 1087 209 1552 125983 Lipid Long Chain Monounsaturated Fatty Acid 1548 NAMED DPUOLQHDNGRHBS-UHFFFAOYAW OC(CCCCCCCCCCCC=C/CCCCCCCC)=O bilirubin (Z,Z) 1090 402 43807 159596 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4409 NAMED BPYKTIZUTYGOLE-IFADSCNNBS CC(C(N)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=C/4C)=O)N3)N2 tryptamine 1095 400 6104 155499 Amino Acid Tryptophan Metabolism 294 NAMED APJYDQYYACXCRM-UHFFFAOYAU NCCC1=CNC2=CC=CC=C21 guanosine 1099 400 1573 155411 Nucleotide Purine Metabolism, Guanine containing 4183 NAMED NYHBQMYGNKIUIF-UUOKFMHZBU O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1 gamma-glutamyltyrosine 1102 209 2734 123231 Peptide Gamma-glutamyl Amino Acid 646 NAMED VVLXCWVSSLFQDS-QWRGUYRKBA OC(C=C1)=CC=C1C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O alpha-tocopherol 1105 402 1561 164189 Cofactors and Vitamins Tocopherol Metabolism 4361 NAMED GVJHHUAWPYXKBD-IEOSBIPEBS CC1=C2C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C)(C)CC2)=C(C)C(C)=C1O N-acetylcysteine 1107 400 1586 155420 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 456 NAMED PWKSKIMOESPYIA-BYPYZUCNBU OC([C@H](CS)NC(C)=O)=O N-acetylalanine 1110 305 1585 147717 Amino Acid Alanine and Aspartate Metabolism 31 NAMED KTHDTJVBEPMMGL-VKHMYHEABO O=C(O)[C@@H](NC(C)=O)C chenodeoxycholate 1123 209 1563 125732 Lipid Primary Bile Acid Metabolism 3457 NAMED C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]1([H])CC[C@@]2(C(CCC(O)=O)C)[H] citrate 1124 209 1564 124575 Energy TCA Cycle 1440 NAMED KRKNYBCHXYNGOX-UHFFFAOYAM OC(CC(CC(O)=O)(O)C(O)=O)=O tyramine 1133 400 1603 155431 Amino Acid Tyrosine Metabolism 170 NAMED DZGWFCGJZKJUFP-UHFFFAOYAB OC1=CC=C(CCN)C=C1 urate 1134 209 1604 124593 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4132 NAMED LEHOTFFKMJEONL-UHFFFAOYAN O=C1NC(NC(NC2=O)=O)=C2N1 ursodeoxycholate 1135 209 1605 125991 Lipid Secondary Bile Acid Metabolism 3505 NAMED RUDATBOHQWOJDD-UZVSRGJWBC O[C@@H]1[C@@]2([H])[C@]3([H])CC[C@@]([C@@H](CCC(O)=O)C)([H])[C@@]3(C)CC[C@]2([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C1 valerate (5:0) 1136 209 33443 126081 Lipid Short Chain Fatty Acid 1489 NAMED NQPDZGIKBAWPEJ-UHFFFAOYAU OC(CCCC)=O oleoyl ethanolamide 1137 402 38102 158973 Lipid Endocannabinoid 2160 NAMED BOWVQLFMWHZBEF-KTKRTIGZBW O=C(NCCO)CCCCCCC/C=CCCCCCCCC gamma-glutamylglutamine 1140 400 2730 155470 Peptide Gamma-glutamyl Amino Acid 635 NAMED JBFYFLXEJFQWMU-WDSKDSINBP O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O 4-hydroxyphenylpyruvate 1141 209 1669 124595 Amino Acid Tyrosine Metabolism 175 NAMED KKADPXVIOXHVKN-UHFFFAOYAH OC1=CC=C(CC(C(O)=O)=O)C=C1 butyrate/isobutyrate (4:0) 1143 209 40605 223227 Lipid Short Chain Fatty Acid 1488 NAMED FERIUCNNQQJTOY-UHFFFAOYAP OC(CCC)=O N-acetylneuraminate 1162 400 32377 155919 Carbohydrate Aminosugar Metabolism 1419 NAMED KBGAYAKRZNYFFG-BOHATCBPBL OC1(C(O)=O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1 phenethylamine 1207 400 12142 155521 Amino Acid Phenylalanine Metabolism 154 NAMED BHHGXPLMPWCGHP-UHFFFAOYAE NCCC1=CC=CC=C1 N-acetylglucosaminylasparagine 1215 400 48149 157725 Carbohydrate Aminosugar Metabolism 1431 NAMED YTTRPBWEMMPYSW-VFFCQLMOBE O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(CC(N)C(O)=O)=O)[C@@H]1NC(C)=O N-acetyl-beta-glucosaminylamine 1216 209 35469 152522 Carbohydrate Aminosugar Metabolism 1422 NAMED MCGXOCXFFNKASF-FMDGEEDCBL N[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1 creatine 1221 400 27718 155838 Amino Acid Creatine Metabolism 528 NAMED CVSVTCORWBXHQV-UHFFFAOYAV CN(C(N)=N)CC(O)=O dihomo-linoleate (20:2n6) 1231 209 17805 126039 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1571 NAMED XSXIVVZCUAHUJO-HZJYTTRNBM O=C(O)CCCCCCCCC/C=CC/C=CCCCCC gamma-glutamylhistidine 1235 400 18245 155638 Peptide Gamma-glutamyl Amino Acid 637 NAMED PXVCMZCJAUJLJP-YUMQZZPRBD O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O N1-methyladenosine 1242 400 15650 155564 Nucleotide Purine Metabolism, Adenine containing 4154 NAMED QQBGTSSELNKRID-IOSLPCCCBM N=C1C2=C(N([C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C=N2)N=CN1C glycerol 1254 209 15122 126021 Lipid Glycerolipid Metabolism 2842 NAMED PEDCQBHIVMGVHV-UHFFFAOYAF OC(CO)CO choline 1256 400 15506 155556 Lipid Phospholipid Metabolism 2233 NAMED CRBHXDCYXIISFC-UHFFFAOYAW [O-]CC[N+](C)(C)C anthranilate 1258 400 57746 213341 Amino Acid Tryptophan Metabolism 275 NAMED RWZYAGGXGHYGMB-UHFFFAOYAS OC(C1=CC=CC=C1N)=O gamma-glutamylleucine 1268 209 18369 123285 Peptide Gamma-glutamyl Amino Acid 639 NAMED MYFMARDICOWMQP-YUMQZZPRBM CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O p-hydroxybenzaldehyde 1276 209 17665 124879 Xenobiotics Benzoate Metabolism 4511 NAMED RGHHSNMVTDWUBI-UHFFFAOYAN OC1=CC=C(C([H])=O)C=C1 nicotinamide ribonucleotide (NMN) 1312 400 22152 155794 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4307 NAMED DAYLJWODMCOQEW-TURQNECABR O[C@@H]1[C@@H](COP([O-])(O)=O)O[C@@H]([N@@+]2=CC=CC(C(N)=O)=C2)[C@@H]1O beta-hydroxyisovalerate 1442 305 12129 147727 Amino Acid Leucine, Isoleucine and Valine Metabolism 363 NAMED 4000 CC(C)(O)CC(O)=O palmitoyl ethanolamide 1489 402 38165 159012 Lipid Endocannabinoid 2163 NAMED HXYVTAGFYLMHSO-UHFFFAOYAE CCCCCCCCCCCCCCCC(NCCO)=O N-linoleoylglycine 1506 209 32462 143855 Lipid Fatty Acid Metabolism (Acyl Glycine) 1828 NAMED YCRHZEHWEYAHCO-HZJYTTRNBW O=C(O)CNC(CCCCCCC/C=CC/C=CCCCCC)=O N-palmitoyl-sphingosine (d18:1/16:0) 1518 402 44877 164219 Lipid Ceramides 3022 NAMED YDNKGFDKKRUKPY-TURZORIXBD OC[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCC)=O 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) 1526 402 19263 164198 Lipid Phosphatidylethanolamine (PE) 2409 NAMED FHQVHHIBKUMWTI-OTMQOFQLBI CCCCCCCCC=C/CCCCCCCC(O[C@](COC(CCCCCCCCCCCCCCC)=O)(COP([O-])(OCC[N+]([H])([H])[H])=O)[H])=O 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) 1528 305 52450 165113 Lipid Phosphatidylinositol (PI) 2537 NAMED BSNJSZUDOMPYIR-DMDPBSJXBZ O=C(CCCCCCC/C=CC/C=CCCCCC)O[C@@H](COP(OC1C(O)C(O)C(O)C(O)C1O)(O)=O)COC(CCCCCCCCCCCCCCC)=O 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 1537 402 42446 165129 Lipid Phosphatidylcholine (PC) 2287 NAMED JLPULHDHAOZNQI-ZTIMHPMXBU O=P([O-])(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=CC/C=CCCCCC)=O)OCC[N+](C)(C)C stearoyl sphingomyelin (d18:1/18:0) 1538 402 19503 164530 Lipid Sphingomyelins 3106 NAMED LKQLRGMMMAHREN-YJFXYUILBI CCCCCCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 1539 402 52461 165127 Lipid Phosphatidylcholine (PC) 2284 NAMED WTJKGGKOPKCXLL-MRCUWXFGBH O=C(CCCCCCC/C=CCCCCCCCC)O[C@@H](COC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O N-stearoyl-sphingosine (d18:1/18:0)* 1547 402 54979 208064 Lipid Ceramides 3026 NAMED VODZWWMEJITOND-NXCSZAMKBA OC[C@H](NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC biopterin 1548 209 12358 124841 Cofactors and Vitamins Tetrahydrobiopterin Metabolism 4391 NAMED LHQIJBMDNUYRAM-DZSWIPIPBD O=C1C2=NC([C@H](O)[C@H](O)C)=CNC2=NC(N)=N1 taurochenodeoxycholate 1629 209 18494 124667 Lipid Primary Bile Acid Metabolism 3463 NAMED BHTRKEVKTKCXOH-BJLOMENOBE C[C@@]12[C@@]([H])(CC[C@@]2([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[C@@]([C@@H](C[C@]3([H])C[C@H](O)CC4)O)([H])[C@]([C@]34C)([H])CC1 taurocholate 1648 209 18497 125762 Lipid Primary Bile Acid Metabolism 3456 NAMED WBWWGRHZICKQGZ-HZAMXZRMBW C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@]([C@H](O)C[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O taurodeoxycholate 1668 209 12261 124839 Lipid Secondary Bile Acid Metabolism 3490 NAMED AWDRATDZQPNJFN-VAYUFCLWBR C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@](CC[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O 2-hydroxyhippurate (salicylurate) 1869 209 18281 124655 Xenobiotics Benzoate Metabolism 4467 NAMED ONJSZLXSECQROL-UHFFFAOYAK O=C(C1=CC=CC=C1O)NCC(O)=O azelate (C9-DC) 2029 209 18362 124661 Lipid Fatty Acid, Dicarboxylate 1680 NAMED BDJRBEYXGGNYIS-UHFFFAOYAK O=C(O)CCCCCCCC(O)=O eicosapentaenoate (EPA; 20:5n3) 2050 209 18467 126840 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1561 NAMED JAZBEHYOTPTENJ-JLNKQSITBZ O=C(O)CCCC=C/C/C=CC/C=CC/C=CC/C=CCC methylsuccinate 2051 305 15745 146490 Amino Acid Leucine, Isoleucine and Valine Metabolism 410 NAMED WXUAQHNMJWJLTG-UHFFFAOYAC CC(C(O)=O)CC(O)=O tricarballylate 2053 305 15729 147741 Energy TCA Cycle 1457 NAMED KQTIIICEAUMSDG-UHFFFAOYAL OC(CC(C(O)=O)CC(O)=O)=O carnitine 100000007 400 15500 155554 Lipid Carnitine Metabolism 1933 NAMED PHIQHXFUZVPYII-ZCFIWIBFBS [O-]C(C[C@@H](O)C[N+](C)(C)C)=O benzoate 100000008 209 15778 124867 Xenobiotics Benzoate Metabolism 4477 NAMED WPYMKLBDIGXBTP-UHFFFAOYAD OC(C1=CC=CC=C1)=O 3-phenylpropionate (hydrocinnamate) 100000010 209 15749 126035 Xenobiotics Benzoate Metabolism 4575 NAMED XMIIGOLPHOKFCH-UHFFFAOYAR OC(CCC1=CC=CC=C1)=O phenylacetate 100000011 209 57745 213340 Amino Acid Phenylalanine Metabolism 155 NAMED WLJVXDMOQOGPHL-UHFFFAOYAR O=C(O)CC1=CC=CC=C1 hippurate 100000014 209 15753 124647 Xenobiotics Benzoate Metabolism 4463 NAMED QIAFMBKCNZACKA-UHFFFAOYAD O=C(C1=CC=CC=C1)NCC(O)=O xanthurenate 100000015 400 15679 155571 Amino Acid Tryptophan Metabolism 278 NAMED FBZONXHGGPHHIY-UHFFFAOYAE OC1=C2C(C(O)=CC(C(O)=O)=N2)=CC=C1 suberate (C8-DC) 100000016 305 15730 145770 Lipid Fatty Acid, Dicarboxylate 1677 NAMED TYFQFVWCELRYAO-UHFFFAOYAN OC(CCCCCCC(O)=O)=O 3-methyl-2-oxovalerate 100000036 209 15676 123263 Amino Acid Leucine, Isoleucine and Valine Metabolism 394 NAMED JVQYSWDUAOAHFM-UHFFFAOYAW CCC(C)C(C(O)=O)=O methionine sulfoxide 100000039 400 18374 155665 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 440 NAMED QEFRNWWLZKMPFJ-YGVKFDHGBW O=C(O)[C@@H](N)CCS(C)=O 5-hydroxylysine 100000054 400 15685 155573 Amino Acid Lysine Metabolism 119 NAMED YSMODUONRAFBET-UHFFFAOYAX N[C@@H](CCC(O)CN)C(O)=O 3-deoxyoctulosonate 100000095 305 43805 145882 Xenobiotics Bacterial/Fungal 5289 NAMED NNLZBVFSCVTSLA-UHFFFAOYAH OC1C(O)C(C(CO)O)OC(O)(C(O)=O)C1 4-guanidinobutanoate 100000096 400 15681 155572 Amino Acid Guanidino and Acetamido Metabolism 563 NAMED TUHVEAJXIMEOSA-UHFFFAOYAM N=C(N)NCCCC(O)=O 5-(2-Hydroxyethyl)-4-methylthiazole 100000098 400 27673 155832 Cofactors and Vitamins Thiamine Metabolism 4424 NAMED BKAWJIRCKVUVED-UHFFFAOYAZ CC1=C(CCO)SC=N1 agmatine 100000103 400 15496 155551 Amino Acid Polyamine Metabolism 534 NAMED QYPPJABKJHAVHS-UHFFFAOYAX NCCCCNC(N)=N cadaverine 100000110 400 15308 155543 Amino Acid Lysine Metabolism 134 NAMED VHRGRCVQAFMJIZ-UHFFFAOYAX NCCCCCN diaminopimelate 100000115 400 15130 155535 Xenobiotics Bacterial/Fungal 5323 NAMED GMKMEZVLHJARHF-RFZPGFLSBY OC([C@H](N)CCC[C@@H](N)C(O)=O)=O 2'-deoxycytidine 100000125 400 15949 155608 Nucleotide Pyrimidine Metabolism, Cytidine containing 4263 NAMED CKTSBUTUHBMZGZ-SHYZEUOFBO [H][C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(N)C=C2)=O)[H] 2'-deoxyinosine 100000135 305 15076 218048 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4128 NAMED VGONTNSXDCQUGY-RRKCRQDMBC OC[C@@H]1[C@H](C[C@H](N2C=NC3=C2N=CN=C3O)O1)O glucuronate 100000257 305 15443 146478 Carbohydrate Aminosugar Metabolism 1407 NAMED IAJILQKETJEXLJ-QTBDOELSBX O[C@@H]1O[C@H]([C@](O)=O)[C@@H](O)[C@H](O)[C@H]1O glycerol 3-phosphate 100000258 400 43847 157058 Lipid Glycerolipid Metabolism 2843 NAMED AWUCVROLDVIAJX-UHFFFAOYAM O=P(O)(OCC(CO)O)O imidazole lactate 100000263 400 15716 155583 Amino Acid Histidine Metabolism 83 NAMED ACZFBYCNAVEFLC-YFKPBYRVBI OC(C(O)=O)CC1=CN=CN1 indole 100000264 209 33965 151525 Amino Acid Tryptophan Metabolism 311 NAMED SIKJAQJRHWYJAI-UHFFFAOYAI C12=C(NC=C2)C=CC=C1 kynurenine 100000265 400 15140 155539 Amino Acid Tryptophan Metabolism 267 NAMED YGPSJZOEDVAXAB-QMMMGPOBBJ N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O glycerophosphorylcholine (GPC) 100000269 400 15990 155613 Lipid Phospholipid Metabolism 2237 NAMED SUHOQUVVVLNYQR-MRVPVSSYBR O=P(OCC[N+](C)(C)C)([O-])OC[C@H](O)CO N-acetylglutamate 100000282 305 15720 164302 Amino Acid Glutamate Metabolism 47 NAMED RFMMMVDNIPUKGG-QUCRTXIXBK O=C(O)CC[C@@H](C(O)=O)NC(C)=O N-acetylmuramate 100000283 209 18354 126047 Carbohydrate Aminosugar Metabolism 1423 NAMED SOARVSUSWULNDI-TVVSKHENBY C[C@H](C(O)=O)O[C@H]([C@@H](NC(C)=O)C=O)[C@@H]([C@@H](CO)O)O N-alpha-acetylornithine 100000285 400 32984 155994 Amino Acid Urea cycle; Arginine and Proline Metabolism 509 NAMED JRLGPAXAGHMNOL-LURJTMIEBY NCCC[C@@H](C(O)=O)NC(C)=O protoporphyrin IX 100000292 402 39321 213129 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4407 NAMED KSFOVUSSGSKXFI-UJJXFSCMBK CC1=C(C=C)C(/C=C2N/C(C(CCC(O)=O)=C/2C)=C)=NC1=C/C4=C(C=C)C(C)=C(/C=C5N=C3C(CCC(O)=O)=C/5C)N4 shikimate 100000293 305 15144 147152 Xenobiotics Food Component/Plant 4694 NAMED JXOHGGNKMLTUBP-HSUXUTPPBZ OC(C(C[C@@H](O)[C@@H]1O)=C[C@H]1O)=O tartarate 100000295 209 15336 123251 Xenobiotics Food Component/Plant 5074 NAMED FEWJPZIEWOKRBE-UHFFFAOYAZ OC([C@H](O)[C@@H](O)C(O)=O)=O xanthosine 100000299 209 15136 124851 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4124 NAMED UBORTCNDUKBEOP-UUOKFMHZBM OC1=C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C2=NC(O)=N1 ribitol 100000406 305 15772 146492 Carbohydrate Pentose Metabolism 1262 NAMED HEBKCHPVOIAQTA-ZXFHETKHBG OC[C@@H](O)[C@@H](O)[C@@H](O)CO 2-isopropylmalate 100000409 305 15667 152132 Xenobiotics Food Component/Plant 4781 NAMED BITYXLXUCSKTJS-UHFFFAOYAE OC(CC(O)=O)(C(C)C)C(O)=O quinate 100000442 305 18335 146498 Xenobiotics Food Component/Plant 4906 NAMED AAWZDTNXLSGCEK-WYWMIBKRBU O[C@@]1([C@](O)(C[C@@](C(O)=O)(C[C@]1(O)[H])O)[H])[H] gentisate 100000447 305 18280 152144 Amino Acid Tyrosine Metabolism 219 NAMED WXTMDXOMEHJXQO-UHFFFAOYAO O=C(O)C1=CC(O)=CC=C1O 5-aminovalerate 100000454 400 18319 155648 Amino Acid Lysine Metabolism 136 NAMED JJMDCOVWQOJGCB-UHFFFAOYAD OC(CCCCN)=O homoserine 100000458 305 18351 146502 Amino Acid Glycine, Serine and Threonine Metabolism 22 NAMED UKAUYVFTDYCKQA-VKHMYHEABJ O=C(O)[C@@H](N)CCO indolelactate 100000463 209 18349 124659 Amino Acid Tryptophan Metabolism 298 NAMED XGILAAMKEQUXLS-UHFFFAOYAH OC(C(O)=O)CC1=CNC2=C1C=CC=C2 3-indoxyl sulfate 100000467 209 27672 123315 Amino Acid Tryptophan Metabolism 322 NAMED BXFFHSIDQOFMLE-UHFFFAOYAB O=S(OC2=CNC1=CC=CC=C12)(O)=O N6-formyllysine 100000486 400 17895 164853 Amino Acid Lysine Metabolism 112 NAMED KLPJXDPPMSJWKI-LURJTMIEBW N[C@@H](CCCCNC=O)C(O)=O glycylvaline 100000487 400 18357 155655 Peptide Dipeptide 829 NAMED STKYPAFSDFAEPH-LURJTMIEBB CC(C)[C@@H](C(O)=O)NC(CN)=O gamma-glutamylphenylalanine 100000491 400 33422 156014 Peptide Gamma-glutamyl Amino Acid 643 NAMED XHHOHZPNYFQJKL-QWRGUYRKBO O=C(O)[C@H](CC1=CC=CC=C1)NC(CC[C@@H](C(O)=O)N)=O 4-methyl-2-oxopentanoate 100000551 209 22116 124905 Amino Acid Leucine, Isoleucine and Valine Metabolism 343 NAMED BKAJNAXTPSGJCU-UHFFFAOYAG CC(C)CC(C(O)=O)=O 1,5-anhydroglucitol (1,5-AG) 100000580 209 20675 123293 Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1220 NAMED MPCAJMNYNOGXPB-SLPGGIOYBT O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O 1-stearoyl-2-oleoyl-GPS (18:0/18:1) 100000639 402 19265 180966 Lipid Phosphatidylserine (PS) 2506 NAMED AJFWREUFUPEYII-PAHWMLEVBX CCCCCCCCCCCCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)OC(CCCCCCC/C=CCCCCCCCC)=O)=O 1-stearoyl-GPI (18:0) 100000656 209 19324 128173 Lipid Lysophospholipid 2722 NAMED LXUGKKVCSTYZFK-DYLKWFMLBW [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O 1,2-dipalmitoyl-GPC (16:0/16:0) 100000657 402 19130 164201 Lipid Phosphatidylcholine (PC) 2279 NAMED KILNVBDSWZSGLL-KXQOOQHDBV CCCCCCCCCCCCCCCC(OC[C@]([H])(COP([O-])(OCC[N+](C)(C)C)=O)OC(CCCCCCCCCCCCCCC)=O)=O docosahexaenoate (DHA; 22:6n3) 100000665 209 44675 126139 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1564 NAMED MBMBGCFOFBJSGT-KUBAVDMBBZ CCC=C/CC=C/CC=C/C/C=CC/C=CC/C=CCCC(O)=O 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 100000672 402 19258 164196 Lipid Phosphatidylcholine (PC) 2263 NAMED RFVFQQWKPSOBED-PSXMRANNBM CCCCCCCCCCCCCCCC(O[C@](COC(CCCCCCCCCCCCC)=O)(COP([O-])(OCC[N+](C)(C)C)=O)[H])=O N-acetylglucosamine 6-sulfate 100000700 305 21365 147970 Carbohydrate Aminosugar Metabolism 1414 NAMED NHZWETQZLORZIR-UHFFFAOYAI OC(C(O)C(O)COS(=O)(O)=O)C(C=O)NC(C)=O alpha-hydroxyisocaproate 100000706 209 22132 124683 Amino Acid Leucine, Isoleucine and Valine Metabolism 347 NAMED LVRFTAZAXQPQHI-YFKPBYRVBW OC(C(CC(C)C)O)=O maleate 100000707 305 20676 147767 Lipid Fatty Acid, Dicarboxylate 1672 NAMED VZCYOOQTPOCHFL-UPHRSURJBG O=C(C=CC(O)=O)O isovalerate (i5:0) 100000708 209 44656 126996 Amino Acid Leucine, Isoleucine and Valine Metabolism 351 NAMED GWYFCOCPABKNJV-UHFFFAOYAV CC(C)CC(O)=O 4-acetylphenol sulfate 100000711 209 44620 126992 Xenobiotics Benzoate Metabolism 4518 NAMED HOFGLAYWQRGTKC-UHFFFAOYAS O=S(OC1=CC=C(C(C)=O)C=C1)(O)=O 1-methylguanidine 100000715 400 48114 157704 Amino Acid Guanidino and Acetamido Metabolism 562 NAMED VJQCNCOGZPSOQZ-UHFFFAOYAR N=C(N)NC 2-hydroxyoctanoate 100000743 209 22036 126061 Lipid Fatty Acid, Monohydroxy 1961 NAMED JKRDADVRIYVCCY-UHFFFAOYAG O=C(C(CCCCCC)O)O 5-methylcytidine 100000763 400 22119 155786 Nucleotide Pyrimidine Metabolism, Cytidine containing 4256 NAMED ZAYHVCMSTBRABG-JXOAFFINBK O[C@H]1[C@@H](O)[C@H](N2C(N=C(N)C(C)=C2)=O)O[C@@H]1CO 3-hydroxyoctanoate 100000773 209 22001 126860 Lipid Fatty Acid, Monohydroxy 1981 NAMED NDPLAKGOSZHTPH-UHFFFAOYAI OC(CC(O)=O)CCCCC phenyllactate (PLA) 100000774 209 22130 124681 Amino Acid Phenylalanine Metabolism 151 NAMED VOXXWSYKYCBWHO-UHFFFAOYAI OC(C(O)=O)CC1=CC=CC=C1 palmitoylcarnitine (C16) 100000776 402 44681 159624 Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 1865 NAMED XOMRRQXKHMYMOC-UHFFFAOYAU [O-]C(CC(OC(CCCCCCCCCCCCCCC)=O)C[N+](C)(C)C)=O hexanoylcarnitine (C6) 100000781 400 32328 155906 Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 1845 NAMED VVPRQWTYSNDTEA-UHFFFAOYAN O=C(CCCCC)OC(CC([O-])=O)C[N+](C)(C)C N-acetylaspartate (NAA) 100000787 305 22185 147184 Amino Acid Alanine and Aspartate Metabolism 37 NAMED OTCCIMWXFLJLIA-BYPYZUCNBM OC([C@@H](NC(C)=O)CC(O)=O)=O harmane 100000799 400 27536 155825 Xenobiotics Food Component/Plant 5105 NAMED PSFDQSOCUJVVGF-UHFFFAOYAA CC1=NC=CC2=C1NC3=C2C=CC=C3 acetylcarnitine (C2) 100000802 400 32198 155890 Lipid Fatty Acid Metabolism (Acyl Carnitine, Short Chain) 1841 NAMED RDHQFKQIGNGIED-MRVPVSSYBU C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O cysteine s-sulfate 100000808 209 22176 143847 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 461 NAMED NOKPBJYHPHHWAN-REOHCLBHBK N[C@H](C(O)=O)CSS(O)(=O)=O lactobionate 100000826 209 20685 150351 Carbohydrate Disaccharides and Oligosaccharides 1312 NAMED JYTUSYBCFIZPBE-AMTLMPIIBM O[C@H]([C@@H](O)[C@H](OC(C(CO)O)C(O)C(O)C(O)=O)O[C@@H]1CO)[C@H]1O diethanolamine 100000837 400 20691 155703 Xenobiotics Chemical 6048 NAMED ZBCBWPMODOFKDW-UHFFFAOYAO OCCNCCO tartronate (hydroxymalonate) 100000840 209 20693 143841 Xenobiotics Food Component/Plant 5207 NAMED ROBFUDYVXSDBQM-UHFFFAOYAD O=C(C(O)C(O)=O)O oxalate (ethanedioate) 100000841 209 20694 143843 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4357 NAMED MUBZPKHOEPUJKR-UHFFFAOYAQ O=C(O)C(O)=O erythritol 100000846 305 20699 146508 Xenobiotics Food Component/Plant 4896 NAMED UNXHWFMMPAWVPI-UHFFFAOYAU OCC(O)C(CO)O 4-hydroxybenzoate 100000862 209 21133 126055 Xenobiotics Benzoate Metabolism 4487 NAMED FJKROLUGYXJWQN-UHFFFAOYAQ OC1=CC=C(C(O)=O)C=C1 adipate (C6-DC) 100000863 305 21134 147544 Lipid Fatty Acid, Dicarboxylate 1666 NAMED WNLRTRBMVRJNCN-UHFFFAOYAY OC(CCCCC(O)=O)=O sinapate 100000869 209 21150 126856 Xenobiotics Food Component/Plant 5053 NAMED PCMORTLOPMLEFB-ONEGZZNKBS OC1=C(OC)C=C(/C=C/C(O)=O)C=C1OC galactinol 100000908 305 34706 147208 Carbohydrate Disaccharides and Oligosaccharides 1331 NAMED VCWMRQDBPZKXKG-BJBMSVMHBS O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O biochanin A 100000918 209 21181 128179 Xenobiotics Food Component/Plant 4830 NAMED WUADCCWRTIWANL-UHFFFAOYAM COC1=CC=C(C(C2=O)=COC3=C2C(O)=CC(O)=C3)C=C1 naringenin 100000920 209 44663 128313 Xenobiotics Food Component/Plant 4979 NAMED 4000 O=C1C(C(O)=CC(O)=C2)=C2OC(C3=CC=C(O)C=C3)C1 stigmasterol 100000923 402 21183 161505 Lipid Sterol 3223 NAMED HCXVJBMSMIARIN-PHZDYDNGBL [H][C@]12[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]1(C)[C@@H]([C@@H](/C=C/C(CC)C(C)C)C)CC2 1-oleoylglycerol (18:1) 100000924 209 21184 126057 Lipid Monoacylglycerol 2856 NAMED RZRNAYUHWVFMIP-KTKRTIGZBM O=C(OCC(O)CO)CCCCCCC/C=CCCCCCCCC fucosterol 100000930 402 21187 164184 Lipid Sterol 3228 NAMED OSELKOCHBMDKEJ-JUGJNGJRBM C[C@@]12[C@@]([H])(CC[C@@]2([C@H](C)CC/C(C(C)C)=C/C)[H])[C@@](CC=C3[C@@]4(CC[C@H](O)C3)C)([H])[C@@]4([H])CC1 apigenin 100000935 209 21189 128181 Xenobiotics Food Component/Plant 4734 NAMED KZNIFHPLKGYRTM-UHFFFAOYAX O=C1C(C(O)=CC(O)=C2)=C2OC(C3=CC=C(O)C=C3)=C1 3-methyl-2-oxobutyrate 100000936 305 44526 147248 Amino Acid Leucine, Isoleucine and Valine Metabolism 423 NAMED QHKABHOOEWYVLI-UHFFFAOYAY OC(C(C(C)C)=O)=O 2-oleoylglycerol (18:1) 100000943 209 21232 126858 Lipid Monoacylglycerol 2872 NAMED UPWGQKDVAURUGE-KTKRTIGZBO O=C(OC(CO)CO)CCCCCCC/C=CCCCCCCCC 8-hydroxyoctanoate 100000956 209 21239 128183 Lipid Fatty Acid, Monohydroxy 2002 NAMED KDMSVYIHKLZKET-UHFFFAOYAJ OCCCCCCCC(O)=O homocitrulline 100000963 400 22138 155793 Amino Acid Urea cycle; Arginine and Proline Metabolism 494 NAMED XIGSAGMEBXLVJJ-YFKPBYRVBI N[C@H](C(O)=O)CCCCNC(N)=O 1-kestose 100000980 305 22012 145788 Xenobiotics Food Component/Plant 4709 NAMED VAWYEUIPHLMNNF-OESPXIITBK OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)O[C@@]([C@@H](O)[C@H](O)[C@H]2CO)(O2)CO[C@@]([C@@H](O)[C@H](O)[C@H]3CO)(O3)CO 3-hydroxypalmitate 100000983 209 27503 127569 Lipid Fatty Acid, Monohydroxy 1988 NAMED CBWALJHXHCJYTE-UHFFFAOYAR OC(CC(O)=O)CCCCCCCCCCCCC 2-linoleoylglycerol (18:2) 100000987 209 32506 125864 Lipid Monoacylglycerol 2873 NAMED IEPGNWMPIFDNSD-HZJYTTRNBY O=C(OC(CO)CO)CCCCCCC/C=CC/C=CCCCCC triethanolamine 100000989 400 22202 155809 Xenobiotics Chemical 6205 NAMED GSEJCLTVZPLZKY-UHFFFAOYAL OCCN(CCO)CCO 3-hydroxydecanoate 100000997 209 22053 123301 Lipid Fatty Acid, Monohydroxy 1983 NAMED FYSSBMZUBSBFJL-UHFFFAOYAJ OC(CC(O)=O)CCCCCCC ribonate 100001007 305 27731 147186 Carbohydrate Pentose Metabolism 1263 NAMED QXKAIJAYHKCRRA-BXXZVTAOBP OC([C@H](O)[C@H](O)[C@H](O)CO)=O threonate 100001022 305 27738 146524 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4354 NAMED JPIJQSOTBSSVTP-GBXIJSLDBD O=C(O)C(O)([H])C([H])(O)CO galactonate 100001026 305 27719 152158 Carbohydrate Fructose, Mannose and Galactose Metabolism 1373 NAMED RGHNJXZEOKUKBD-SQOUGZDYBY O[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)C(O)=O beta-sitosterol 100001033 402 27414 164190 Lipid Sterol 3222 NAMED KZJWDPNRJALLNS-VJSFXXLFBZ C[C@@]1([C@]([C@@H](CC[C@@H]([C@H](C)C)CC)C)([H])CC2)[C@@]2([H])[C@@](CC=C3[C@@]4(CC[C@H](O)C3)C)([H])[C@@]4([H])CC1 indoleacetate 100001034 209 27513 126866 Amino Acid Tryptophan Metabolism 299 NAMED SEOVTRFCIGRIMH-UHFFFAOYAT OC(CC1=CNC2=C1C=CC=C2)=O 1-linoleoylglycerol (18:2) 100001040 209 27447 126071 Lipid Monoacylglycerol 2857 NAMED WECGLUPZRHILCT-HZJYTTRNBQ CCCCC/C=CC/C=CCCCCCCCC(OCC(O)CO)=O 1-methylhistidine 100001051 400 30460 155848 Amino Acid Histidine Metabolism 71 NAMED BRMWTNUJHUMWMS-LURJTMIEBU N[C@H](C(O)=O)CC1=CN(C)C=N1 butyrylcarnitine (C4) 100001054 400 32412 155935 Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1769 NAMED QWYFHHGCZUCMBN-SECBINFHBA CCCC(O[C@H](CC([O-])=O)C[N+](C)(C)C)=O nicotinic acid mononucleotide (NaMN) 100001058 400 32461 211484 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4304 NAMED JOUIQRNQJGXQDC-ZYUZMQFOBR O=P(O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[N@+]2=CC(C([O-])=O)=CC=C2 3-dehydrocholate 100001062 209 43835 125880 Lipid Secondary Bile Acid Metabolism 3533 NAMED OEKUSRBIIZNLHZ-YXRVOZSUBN C[C@H](CCC(O)=O)[C@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O 7-ketodeoxycholate 100001063 209 31904 125786 Lipid Secondary Bile Acid Metabolism 3538 NAMED RHCPKKNRWFXMAT-RRWYKFPJBR [H][C@]1([C@]2(C)[C@](CC1)([H])[C@]3([H])C(C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)=O)[C@H](C)CCC(O)=O beta-muricholate 100001066 209 31885 126874 Lipid Primary Bile Acid Metabolism 3464 NAMED DKPMWHFRUGMUKF-CWNVCPLQBG CC(C1CCC2C3[C@H]([C@H]([C@@]4(C[C@@H](CC[C@@]4(C3CC[C@]12C)C)O)[H])O)O)CCC(O)=O 7-ketolithocholate 100001069 209 43830 125878 Lipid Secondary Bile Acid Metabolism 3525 NAMED DXOCDBGWDZAYRQ-AURDAFMXBV CC1(CC2)C(CCC1C(C)CCC(O)=O)C(C(C3)=O)C2C(CC4)(C)[C@]3([H])C[C@@H]4O 12-dehydrocholate 100001072 209 44644 126994 Lipid Secondary Bile Acid Metabolism 3534 NAMED MIHNUBCEFJLAGN-DMMBONCOBW O=C1C[C@@]([C@](CC2)(C)[C@@]3([H])C[C@@H]2O)([H])[C@]([C@H](O)C3)([H])[C@]4([H])CC[C@@]([C@H](C)CCC(O)=O)([H])[C@]41C trigonelline (N'-methylnicotinate) 100001092 400 32401 155930 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4323 NAMED WWNNZCOKKKDOPX-UHFFFAOYAV C[N+]1=CC(C([O-])=O)=CC=C1 dodecanedioate (C12-DC) 100001102 209 32388 125800 Lipid Fatty Acid, Dicarboxylate 1687 NAMED TVIDDXQYHWJXFK-UHFFFAOYAC OC(CCCCCCCCCCC(O)=O)=O glutamate, gamma-methyl ester 100001103 400 33487 156024 Amino Acid Glutamate Metabolism 54 NAMED ZGEYCCHDTIDZAE-UHFFFAOYAN O=C(CCC(C(O)=O)N)OC N-acetyltyrosine 100001104 209 32390 125802 Amino Acid Tyrosine Metabolism 163 NAMED CAHKINHBCWCHCF-JTQLQIEIBT OC1=CC=C(C[C@@H](C(O)=O)NC(C)=O)C=C1 isopimaric acid 100001120 209 31557 151457 Xenobiotics Food Component/Plant 4943 NAMED MXYATHGRPJZBNA-KRFUXDQABR C[C@@]12C(CC=C3C2CCC(C=C)(C)C3)[C@@](C(O)=O)(C)CCC1 pyridoxate 100001121 209 31555 124697 Cofactors and Vitamins Vitamin B6 Metabolism 4452 NAMED HXACOUQIXZGNBF-UHFFFAOYAG OC1=C(C(O)=O)C(CO)=CN=C1C N1-methylguanosine 100001122 400 31609 155866 Nucleotide Purine Metabolism, Guanine containing 4191 NAMED UTAIYTHAJQNQDW-KQYNXXCUBX O=C1C2=C(N=C(N)N1C)N([C@@H]([C@H](O)[C@@H]3O)O[C@@H]3CO)C=N2 threonylphenylalanine 100001125 400 31530 155855 Peptide Dipeptide 986 NAMED IQHUITKNHOKGFC-UHFFFAOYAA N[C@@H](C(C)O)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O gamma-glutamylvaline 100001126 400 43829 157051 Peptide Gamma-glutamyl Amino Acid 647 NAMED SITLTJHOQZFJGG-UUEFVBAFBQ O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N 1-methylguanine 100001133 209 32395 179043 Nucleotide Purine Metabolism, Guanine containing 4185 NAMED RFLVMTUMFYRZCB-UHFFFAOYAM NC(N(C1=O)C)=NC2=C1NC=N2 3-hydroxysuberate 100001143 305 31936 213875 Lipid Fatty Acid, Monohydroxy 1982 NAMED ARJZZFJXSNJKGR-UHFFFAOYAL O=C(O)CCCCC(O)CC(O)=O 3-hydroxysebacate 100001145 305 31943 165592 Lipid Fatty Acid, Monohydroxy 1985 NAMED OQYZCCKCJQWHIE-UHFFFAOYAK OC(CC(O)CCCCCCC(O)=O)=O 3-methylcrotonylglycine 100001149 400 31940 155885 Amino Acid Leucine, Isoleucine and Valine Metabolism 361 NAMED PFWQSHXPNKRLIV-UHFFFAOYAM O=C(O)CNC(/C=C(C)/C)=O butyrylglycine 100001151 209 31850 125782 Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1770 NAMED WPSSBBPLVMTKRN-UHFFFAOYAS O=C(CNC(CCC)=O)O 2-hydroxyadipate 100001153 305 31934 145806 Lipid Fatty Acid, Dicarboxylate 1668 NAMED OTTXIFWBPRRYOG-UHFFFAOYAL O=C(O)C(O)CCCC(O)=O propionylcarnitine (C3) 100001162 400 32452 155955 Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1772 NAMED UFAHZIUFPNSHSL-UHFFFAOYAT [O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O pro-hydroxy-pro 100001167 400 35127 156146 Amino Acid Urea cycle; Arginine and Proline Metabolism 515 NAMED ONPXCLZMBSJLSP-ALKRTJFJBT OC([C@H]1N(C([C@H]2NCCC2)=O)CC(O)C1)=O docosapentaenoate (n3 DPA; 22:5n3) 100001181 209 32504 125862 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1563 NAMED YUFFSWGQGVEMMI-RCHUDCCIBW O=C(O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC docosadienoate (22:2n6) 100001182 209 32415 125824 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1578 NAMED HVGRZDASOHMCSK-AVQMFFATBO CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O 1-methylhistamine 100001204 400 43831 157053 Amino Acid Histidine Metabolism 90 NAMED FHQDWPCFSJMNCT-UHFFFAOYAR CN1C=C(CCN)N=C1 4-imidazoleacetate 100001207 400 32349 155910 Amino Acid Histidine Metabolism 97 NAMED PRJKNHOMHKJCEJ-UHFFFAOYAF O=C(O)CC1=CNC=N1 1-methyl-4-imidazoleacetate 100001208 400 32350 155911 Amino Acid Histidine Metabolism 91 NAMED ZHCKPJGJQOPTLB-UHFFFAOYAW O=C(O)CC1=CN(C)C=N1 sebacate (C10-DC) 100001211 209 32398 125812 Lipid Fatty Acid, Dicarboxylate 1682 NAMED CXMXRPHRNRROMY-UHFFFAOYAE OC(CCCCCCCCC(O)=O)=O delta-tocopherol 100001216 402 33418 164181 Cofactors and Vitamins Tocopherol Metabolism 4365 NAMED GZIFEOYASATJEH-VHFRWLAGBS OC1=CC(C)=C2O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CCC2=C1 daidzin (daidzein 7-O-glucoside) 100001218 209 32435 144735 Xenobiotics Food Component/Plant 4874 NAMED KYQZWONCHDNPDP-MKJMBMEGBK O[C@H]1[C@H](OC2=CC3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=C2)O[C@H](CO)[C@H]([C@@H]1O)O daidzein 100001219 209 32453 125842 Xenobiotics Food Component/Plant 4872 NAMED ZQSIJRDFPHDXIC-UHFFFAOYAG OC1=CC2=C(C(C(C3=CC=C(O)C=C3)=CO2)=O)C=C1 genistein 100001221 209 32448 125838 Xenobiotics Food Component/Plant 4691 NAMED TZBJGXHYKVUXJN-UHFFFAOYAH O=C1C(C(O)=C2)=C(C=C2O)OC=C1C(C=C3)=CC=C3O glycitein 100001222 402 34024 158614 Xenobiotics Food Component/Plant 4923 NAMED DXYUAIFZCFRPTH-UHFFFAOYAM O=C1C2=CC(OC)=C(O)C=C2OC=C1C3=CC=C(O)C=C3 I-urobilinogen 100001226 209 32426 144353 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4413 NAMED OBHRVMZSZIDDEK-UHFFFAOYAH CC1=C(CC(NC2=O)C(CC)=C2C)NC(CC3=C(CCC(O)=O)C(C)=C(CC(NC4=O)C(C)=C4CC)N3)=C1CCC(O)=O stearidonate (18:4n3) 100001229 209 33969 126890 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1558 NAMED JIWBIWFOSCKQMA-LTKCOYKYBT CCC=C/CC=C/CC=C/CC=C/CCCCC(O)=O octanoylcarnitine (C8) 100001247 402 33936 158581 Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 1853 NAMED CXTATJFJDMJMIY-UHFFFAOYAP [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCC)=O)=O tauro-beta-muricholate 100001250 209 33983 126892 Lipid Primary Bile Acid Metabolism 3467 NAMED XSOLDPYUICCHJX-OEYGYFRSBZ O=S(CCNC(CC[C@@H](C)[C@@]1([H])CCC2C3[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)=O)(O)=O N-acetylglutamine 100001253 305 33943 146952 Amino Acid Glutamate Metabolism 48 NAMED KSMRODHGGIIXDV-YFKPBYRVBV OC([C@H](CCC(N)=O)NC(C)=O)=O N-acetylphenylalanine 100001256 209 33950 126109 Amino Acid Phenylalanine Metabolism 141 NAMED CBQJSKKFNMDLON-JTQLQIEIBY O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1 glycylleucine 100001258 400 34398 156101 Peptide Dipeptide 819 NAMED DKEXFJVMVGETOO-LURJTMIEBJ OC([C@@H](NC(CN)=O)CC(C)C)=O gamma-glutamyl-epsilon-lysine 100001262 400 33934 156033 Peptide Gamma-glutamyl Amino Acid 641 NAMED JPKNLFVGUZRHOB-YUMQZZPRBM N[C@H](C(O)=O)CCCCNC(CC[C@@H](C(O)=O)N)=O 1-palmitoyl-GPC (16:0) 100001263 402 33955 158599 Lipid Lysophospholipid 2601 NAMED ASWBNKHCZGQVJV-UHFFFAOYAM O=P(OCC[N+](C)(C)C)([O-])OCC(O)COC(CCCCCCCCCCCCCCC)=O N-acetylarginine 100001266 400 33953 156051 Amino Acid Urea cycle; Arginine and Proline Metabolism 499 NAMED SNEIUMQYRCDYCH-LURJTMIEBE O=C(O)[C@@H](NC(C)=O)CCCNC(N)=N campesterol 100001269 402 33997 164179 Lipid Sterol 3225 NAMED SGNBVLSWZMBQTH-PODYLUTMBW C[C@H](CC[C@@H](C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C myristoylcarnitine (C14) 100001270 402 33952 158596 Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 1863 NAMED PSHXNVGSVNEJBD-UHFFFAOYAV O=C(CCCCCCCCCCCCC)OC(CC([O-])=O)C[N+](C)(C)C 1-stearoyl-GPC (18:0) 100001271 402 33961 158603 Lipid Lysophospholipid 2612 NAMED IHNKQIMGVNPMTC-RUZDIDTEBJ O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O 1-oleoyl-GPC (18:1) 100001272 402 48258 160285 Lipid Lysophospholipid 2614 NAMED YAMUFBLWGFFICM-PTGWMXDIBX O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O N-acetylthreonine 100001274 305 33939 147566 Amino Acid Glycine, Serine and Threonine Metabolism 18 NAMED PEDXUVCGOLSNLQ-UHFFFAOYAC CC(O)C(C(O)=O)NC(C)=O phenylacetylglycine 100001275 209 33945 126103 Peptide Acetylated Peptides 1190 NAMED UTYVDVLMYQPLQB-UHFFFAOYAZ OC(CNC(CC1=CC=CC=C1)=O)=O N-acetylisoleucine 100001276 209 33967 126125 Amino Acid Leucine, Isoleucine and Valine Metabolism 387 NAMED JDTWZSUNGHMMJM-MSZQBOFLBT CC(N[C@H](C(O)=O)C(C)CC)=O 10-nonadecenoate (19:1n9) 100001277 209 33972 126131 Lipid Long Chain Monounsaturated Fatty Acid 1541 NAMED BBOWBNGUEWHNQZ-KTKRTIGZBX O=C(O)CCCCCCCC/C=CCCCCCCCC 10-heptadecenoate (17:1n7) 100001278 209 33971 126129 Lipid Long Chain Monounsaturated Fatty Acid 1532 NAMED GDTXICBNEOEPAZ-FPLPWBNLBM O=C(O)CCCCCCCC/C=CCCCCCC N-acetylhistidine 100001293 400 33946 156044 Amino Acid Histidine Metabolism 73 NAMED KBOJOGQFRVVWBH-ZETCQYMHBN OC([C@@H](NC(C)=O)CC1=CNC=N1)=O gamma-glutamylglycine 100001294 400 33949 156047 Peptide Gamma-glutamyl Amino Acid 636 NAMED ACIJGUBIMXQCMF-BYPYZUCNBW O=C(O)[C@@H](N)CCC(NCC(O)=O)=O gamma-glutamyltryptophan 100001295 209 33947 126107 Peptide Gamma-glutamyl Amino Acid 645 NAMED CATMPQFFVNKDEY-AAEUAGOBBU O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O stachydrine 100001296 400 34384 156088 Xenobiotics Food Component/Plant 5064 NAMED CMUNUTVVOOHQPW-LURJTMIEBI C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1 alpha-hydroxyisovalerate 100001300 305 46537 146562 Amino Acid Leucine, Isoleucine and Valine Metabolism 424 NAMED NGEWQZIDQIYUNV-UHFFFAOYAS OC(C(O)=O)C(C)C nicotinamide riboside 100001310 400 33013 155997 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4308 NAMED NC(C1=C[N+](C2C(C(C(C[O-])O2)O)O)=CC=C1)=O gamma-glutamylmethionine 100001313 400 44872 157084 Peptide Gamma-glutamyl Amino Acid 642 NAMED RQNSKRXMANOPQY-BQBZGAKWBR O=C(O)[C@H](CCSC)NC(CC[C@@H](C(O)=O)N)=O gamma-glutamylthreonine 100001314 400 33364 156009 Peptide Gamma-glutamyl Amino Acid 644 NAMED GWNXFCYUJXASDX-JUZNGCLZBW CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O p-cresol sulfate 100001315 209 36103 143727 Xenobiotics Benzoate Metabolism 4553 NAMED WGNAKZGUSRVWRH-REWHXWOFAB O=S(OC1=CC=C(C)C=C1)(O)=O nicotinate ribonucleoside 100001316 400 33471 156023 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4303 NAMED PUEDDPCUCPRQNY-ZYUZMQFOBW O[C@H]([C@@H]1O)[C@@H](O[C@@H]1CO)[N@+]2=CC(C([O-])=O)=CC=C2 erythronate* 100001320 305 42420 148204 Carbohydrate Aminosugar Metabolism 1432 NAMED JPIJQSOTBSSVTP-PWNYCUMCBA OC[C@@H](O)[C@@H](O)C(O)=O N-acetylproline 100001334 400 34387 156090 Amino Acid Urea cycle; Arginine and Proline Metabolism 505 NAMED GNMSLDIYJOSUSW-UHFFFAOYAD O=C(O)C(CCC1)N1C(C)=O eicosenoate (20:1) 100001335 209 33587 143715 Lipid Long Chain Monounsaturated Fatty Acid 1544 NAMED BITHHVVYSMSWAG-KTKRTIGZBC O=C(O)CCCCCCCCC/C=CCCCCCCCC linolenate [alpha or gamma; (18:3n3 or 6)] 100001337 209 34035 143703 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1570 NAMED DTOSIQBPPRVQHS-PDBXOOCHBH O=C(O)CCCCCCC/C=CC/C=CC/C=CCC aconitate [cis or trans] 100001359 209 46173 144239 Energy TCA Cycle 1442 NAMED heme 100001386 402 41754 159409 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4408 NAMED CC1=C(CCC(O)=O)C(/C=C(C(CCC([O-])=O)=C/2C)[N-]C2=C/C3=N/C(C(C=C)=C3C)=C)=N/C1=CC(N([Fe+2])C4=C5C)=C5C=C stearoylcarnitine (C18) 100001391 402 34409 158657 Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 1867 NAMED FNPHNLNTJNMAEE-HSZRJFAPBW [O-]C(C[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)C[N+](C)(C)C)=O laurylcarnitine (C12) 100001392 402 34534 158670 Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 1862 NAMED FUJLYHJROOYKRA-UHFFFAOYAK [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCC)=O)=O isovalerylcarnitine (C5) 100001393 400 34407 156109 Amino Acid Leucine, Isoleucine and Valine Metabolism 354 NAMED IGQBPDJNUXPEMT-UHFFFAOYAB [O-]C(CC(C[N+](C)(C)C)OC(CC(C)C)=O)=O 1-linoleoyl-GPC (18:2) 100001395 402 34419 158662 Lipid Lysophospholipid 2617 NAMED SPJFYYJXNPEZDW-UTJQPWESBU O=P(OCC(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)([O-])OCC[N+](C)(C)C 1-methylurate 100001400 209 34395 126914 Xenobiotics Xanthine Metabolism 4595 NAMED QFDRTQONISXGJA-UHFFFAOYAS CN1C(NC(N2)=C(C1=O)NC2=O)=O N1-methylinosine 100001409 400 48351 179271 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4127 NAMED WJNGQIYEQLPJMN-UHFFFAOYAL OC(C1O)C(OC1CO)N(C=N2)C(N=CN3C)=C2C3=O beta-guanidinopropanoate 100001411 400 35101 156136 Xenobiotics Food Component/Plant 4829 NAMED KMXXSJLYVJEBHI-UHFFFAOYAJ OC(CCNC(N)=N)=O N2,N2-dimethylguanosine 100001412 400 35137 156155 Nucleotide Purine Metabolism, Guanine containing 4193 NAMED RSPURTUNRHNVGF-IOSLPCCCBE O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N(C)C)N1 N6-carbamoylthreonyladenosine 100001415 209 35157 126974 Nucleotide Purine Metabolism, Adenine containing 4165 NAMED GYCVHQYQICRFAX-GQFURFNTBM OC(C)C(C(O)=O)NC(NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=O orotidine 100001416 305 35172 147813 Nucleotide Pyrimidine Metabolism, Orotate containing 4210 NAMED FKCRAVPPBFWEJD-XVFCMESIBQ O=C(C=C(C(O)=O)N1[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)NC1=O 4-hydroxyhippurate 100001423 209 35527 127577 Xenobiotics Benzoate Metabolism 4471 NAMED ZMHLUFWWWPBTIU-UHFFFAOYAI O=C(NCC(O)=O)C1=CC=C(O)C=C1 5,6-dihydrouridine 100001425 209 61833 218435 Nucleotide Pyrimidine Metabolism, Uracil containing 4223 NAMED ZPTBLXKRQACLCR-XVFCMESIBI OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O 3-(3-amino-3-carboxypropyl)uridine* 100001426 209 62924 220780 Nucleotide Pyrimidine Metabolism, Uracil containing 4245 NAMED YXNIEZJFCGTDKV-JANFQQFMBG OCC1C(O)C(O)C(N2C=CC(N(CCC(C(O)=O)N)C2=O)=O)O1 1-pentadecanoylglycerol (15:0) 100001431 209 47898 151551 Lipid Monoacylglycerol 2851 NAMED QSKPZDMBULYMDQ-UHFFFAOYAZ O=C(CCCCCCCCCCCCCC)OCC(O)CO 1-arachidonylglycerol (20:4) 100001433 209 34397 126918 Lipid Monoacylglycerol 2863 NAMED DCPCOKIYJYGMDN-DOFZRALJBT O=C(CCC/C=CC/C=CC/C=CC/C=CCCCCC)OCC(O)CO 1-linolenoylglycerol (18:3) 100001435 209 34393 126910 Lipid Monoacylglycerol 2858 NAMED XQBHBEXBUZDCRY-QNEBEIHSBO O=C(OCC(O)CO)CCCCC=C/CC=C/CC=C/CCCCC 3-ketosphinganine 100001436 402 34381 158631 Lipid Sphingolipid Synthesis 3000 NAMED KBUNOSOGGAARKZ-UHFFFAOYAX OCC(N)C(CCCCCCCCCCCCCCC)=O 1-palmitoyl-GPA (16:0) 100001445 209 34428 144736 Lipid Lysophospholipid 2583 NAMED YNDYKPRNFWPPFU-GOSISDBHBW OP(OC[C@H](O)COC(CCCCCCCCCCCCCCC)=O)(O)=O 5-methyluridine (ribothymidine) 100001446 209 35136 128207 Nucleotide Pyrimidine Metabolism, Uracil containing 4225 NAMED DWRXFEITVBNRMK-JXOAFFINBW O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O isovalerylglycine 100001452 209 35107 126956 Amino Acid Leucine, Isoleucine and Valine Metabolism 353 NAMED ZRQXMKMBBMNNQC-UHFFFAOYAA O=C(O)CNC(CC(C)C)=O 3-hydroxydodecanedioate* 100001454 209 62915 220767 Lipid Fatty Acid, Dicarboxylate 1688 NAMED FYVQCLGZFXHEGL-UHFFFAOYAV O=C(O)CC(O)CCCCCCCCC(O)=O 7-methylguanine 100001456 209 35114 126958 Nucleotide Purine Metabolism, Guanine containing 4187 NAMED FZWGECJQACGGTI-UHFFFAOYAT O=C1C(N2C)=C(N=C2)N=C(N)N1 1-stearoyl-GPE (18:0) 100001461 402 42398 159466 Lipid Lysophospholipid 2670 NAMED BBYWOYAFBUOUFP-JOCHJYFZBR O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O 3-methylcytidine 100001466 400 35132 156151 Nucleotide Pyrimidine Metabolism, Cytidine containing 4255 NAMED BWXZYULEOLQCKN-NNRPTJCQBK O[C@]([C@@]1(O)[H])([C@](O[C@](CO)1[H])([H])N2C=CC(N(C)C2=O)=N)[H] N1-Methyl-2-pyridone-5-carboxamide 100001468 400 40469 156740 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4325 NAMED JLQSXXWTCJPCBC-UHFFFAOYAD O=C(C1=C([H])N(C(C([H])=C1[H])=O)C([H])([H])[H])N([H])[H] N1-Methyl-4-pyridone-3-carboxamide 100001469 400 57584 211562 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4326 NAMED KTLRWTOPTKGYQY-UHFFFAOYAD O=C(C(C1=O)=CN(C=C1)C)N 1-docosahexaenoylglycerol (22:6) 100001481 209 35153 128209 Lipid Monoacylglycerol 2867 NAMED JWPHORDRFVRZPP-KUBAVDMBBG O=C(OCC(O)CO)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC gamma-glutamylisoleucine* 100001485 400 34456 156123 Peptide Gamma-glutamyl Amino Acid 638 NAMED SNCKGJWJABDZHI-SIPWABPFBP CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O N-glycolylneuraminate 100001491 400 37123 156335 Carbohydrate Aminosugar Metabolism 1435 NAMED FDJKUWYYUZCUJX-UHFFFAOYAD OC(C1(O)OC(C(NC(CO)=O)C(C1)O)C(C(CO)O)O)=O pantetheine 100001495 400 57555 211534 Cofactors and Vitamins Pantothenate and CoA Metabolism 4339 NAMED ZNXZGRMVNNHPCA-VIFPVBQEBP O=C(NCCC(NCCS)=O)[C@H](O)C(C)(C)CO oleoylcarnitine (C18:1) 100001501 402 35160 158710 Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 1887 NAMED IPOLTUVFXFHAHI-WHIOSMTNBE [O-]C(C[C@@H](OC(CCCCCCC/C=CCCCCCCCC)=O)C[N+](C)(C)C)=O dihydrobiopterin 100001506 400 35129 156148 Cofactors and Vitamins Tetrahydrobiopterin Metabolism 4392 NAMED ZHQJVZLJDXWFFX-UHFFFAOYAV O=C1C(C(NC2)=NC(N)=N1)=NC2C(O)C(O)C 2-methylbutyrylcarnitine (C5) 100001509 400 45095 157090 Amino Acid Leucine, Isoleucine and Valine Metabolism 397 NAMED IHCPDBBYTYJYIL-UHFFFAOYAT CCC(C)C(OC(CC([O-])=O)C[N+](C)(C)C)=O phenol sulfate 100001510 209 32553 143728 Amino Acid Tyrosine Metabolism 190 NAMED CTYRPMDGLDAWRQ-UHFFFAOYAC OS(OC1=CC=CC=C1)(=O)=O malonylcarnitine 100001526 400 37059 156288 Lipid Fatty Acid Synthesis 1472 NAMED ZGNBLKBZJBJFDG-UHFFFAOYAY O=C(CC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C hexanoylglycine 100001527 209 35436 128227 Lipid Fatty Acid Metabolism (Acyl Glycine) 1806 NAMED UPCKIPHSXMXJOX-UHFFFAOYAU O=C(O)CNC(CCCCC)=O glutamine_degradant* 100001540 400 46225 157124 Partially Characterized Molecules Partially Characterized Molecules 6453 NAMED NPWMTBZSRRLQNJ-UHFFFAOYAH O=C(CCC1N)NC1=O 2-hydroxy-3-methylvalerate 100001541 209 36746 128281 Amino Acid Leucine, Isoleucine and Valine Metabolism 395 NAMED RILPIWOPNGRASR-UHFFFAOYAI O=C(C(C(CC)C)O)O ferulate 100001542 209 35630 128243 Xenobiotics Food Component/Plant 4901 NAMED KSEBMYQBYZTDHS-HWKANZROBE COC1=CC(/C=C/C(O)=O)=CC=C1O homostachydrine* 100001550 400 33009 155996 Xenobiotics Food Component/Plant 4934 NAMED XULZWQRXYTVUTE-ZETCQYMHBF C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O 2-palmitoyl-GPC (16:0)* 100001562 209 35253 126137 Lipid Lysophospholipid 2602 NAMED NEGQHKSYEYVFTD-HSZRJFAPBY OC[C@](OC(CCCCCCCCCCCCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O 1-palmitoyl-GPE (16:0) 100001567 402 35631 158748 Lipid Lysophospholipid 2663 NAMED YVYMBNSKXOXSKW-HXUWFJFHBX O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCC)=O 1-oleoyl-GPE (18:1) 100001569 402 35628 158745 Lipid Lysophospholipid 2672 NAMED PYVRVRFVLRNJLY-MZMPXXGTBD O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCC=C/CCCCCCCC)=O 1-linoleoyl-GPE (18:2)* 100001570 402 36600 158788 Lipid Lysophospholipid 2674 NAMED DBHKHNGBVGWQJE-HZJYTTRNBF O=P(OCC(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)(O)OCCN N-acetylcitrulline 100001577 400 48434 157777 Amino Acid Urea cycle; Arginine and Proline Metabolism 504 NAMED WMQMIOYQXNRROC-LURJTMIEBM OC([C@@H](NC(C)=O)CCCNC(N)=O)=O 2-hydroxypalmitate 100001579 209 35675 128275 Lipid Fatty Acid, Monohydroxy 1969 NAMED JGHSBPIZNUXPLA-UHFFFAOYAI O=C(O)C(O)CCCCCCCCCCCCCC docosapentaenoate (n6 DPA; 22:5n6) 100001580 209 37478 127695 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1577 NAMED AVKOENOBFIYBSA-WMPRHZDHBF OC(CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)=O gulonate* 100001586 305 46957 148205 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4358 NAMED RGHNJXZEOKUKBD-NRXMZTRTBF OC([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)=O isobutyrylglycine 100001590 209 35437 128229 Amino Acid Leucine, Isoleucine and Valine Metabolism 427 NAMED DCICDMMXFIELDF-UHFFFAOYAA O=C(O)CNC(C(C)C)=O glutarylcarnitine (C5-DC) 100001593 400 44664 157075 Amino Acid Lysine Metabolism 127 NAMED NXJAXUYOQLTISD-UHFFFAOYAA [O-]C(CC(C[N+](C)(C)C)OC(CCCC(O)=O)=O)=O beta-hydroxyisovaleroylcarnitine 100001594 400 35433 156184 Amino Acid Leucine, Isoleucine and Valine Metabolism 364 NAMED IGLHHSKNBDXCEY-UHFFFAOYAG [O-]C(CC(C[N+](C)(C)C)OC(CC(O)(C)C)=O)=O catechol sulfate 100001605 209 35320 143730 Xenobiotics Benzoate Metabolism 4499 NAMED MZPWKJZDOCIALD-UHFFFAOYAC O=S(OC1=C(O)C=CC=C1)(O)=O cholesterol sulfate 100001606 305 35324 238705 Lipid Sterol 3194 NAMED BHYOQNUELFTYRT-WHYDCBPWBW CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CCC(OS(=O)(O)=O)C3)C)C4CC1 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 100001609 209 36776 128301 Lipid Sterol 3207 NAMED SATGKQGFUDXGAX-MYWFJNCABU O=C(C(CCC[C@H]([C@H]1CC[C@H]2[C@H]3[C@@H]([C@]4(C)C(C[C@H]3O)=CC(CC4)=O)CC[C@@]21C)C)C)O N-acetyl-aspartyl-glutamate (NAAG) 100001612 209 35665 128269 Amino Acid Glutamate Metabolism 55 NAMED OPVPGKGADVGKTG-UHFFFAOYAF CC(NC(C(NC(CCC(O)=O)C(O)=O)=O)CC(O)=O)=O hexadecanedioate (C16-DC) 100001614 209 35678 128277 Lipid Fatty Acid, Dicarboxylate 1696 NAMED QQHJDPROMQRDLA-UHFFFAOYAF O=C(O)CCCCCCCCCCCCCCC(O)=O octadecanedioate (C18-DC) 100001615 209 36754 128289 Lipid Fatty Acid, Dicarboxylate 1699 NAMED BNJOQKFENDDGSC-UHFFFAOYAE O=C(O)CCCCCCCCCCCCCCCCC(O)=O undecanedioate (C11-DC) 100001617 209 42395 128311 Lipid Fatty Acid, Dicarboxylate 1684 NAMED LWBHHRRTOZQPDM-UHFFFAOYAZ O=C(O)CCCCCCCCCC(O)=O 1-myristoylglycerol (14:0) 100001618 209 35625 128233 Lipid Monoacylglycerol 2849 NAMED DCBSHORRWZKAKO-UHFFFAOYAJ O=C(CCCCCCCCCCCCC)OCC(O)CO glycerophosphoglycerol 100001619 400 48857 212208 Lipid Glycerolipid Metabolism 2848 NAMED LLCSXHMJULHSJN-UHFFFAOYAC OC(CO)COP(O)(OCC(CO)O)=O glycerophosphoethanolamine 100001620 400 37455 156380 Lipid Phospholipid Metabolism 2241 NAMED JZNWSCPGTDBMEW-UHFFFAOYAI O=P(OCCN)(O)OCC(CO)O glycerophosphoinositol* 100001621 400 52307 164336 Lipid Phospholipid Metabolism 2243 NAMED [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(CO)O)=O)([C@]1(O)[H])[H])O 2-(4-hydroxyphenyl)propionate 100001622 209 35632 128247 Xenobiotics Benzoate Metabolism 4571 NAMED ZHMMPVANGNPCBW-UHFFFAOYAD CC(C1=CC=C(O)C=C1)C(O)=O 3-(3-hydroxyphenyl)propionate 100001624 209 35635 128251 Xenobiotics Benzoate Metabolism 4572 NAMED QVWAEZJXDYOKEH-UHFFFAOYAP O=C(CCC1=CC(O)=CC=C1)O formononetin 100001632 209 35657 152530 Xenobiotics Food Component/Plant 4912 NAMED HKQYGTCOTHHOMP-UHFFFAOYAJ O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(OC)C=C3 vanillate 100001634 209 35639 128255 Xenobiotics Food Component/Plant 4753 NAMED WKOLLVMJNQIZCI-UHFFFAOYAH OC1=CC=C(C(O)=O)C=C1OC ectoine 100001635 400 35651 156211 Xenobiotics Chemical 6155 NAMED WQXNXVUDBPYKBA-YFKPBYRVBN O=[C@](O)[C@H]1N=C(C)NCC1 afromosin 100001648 402 35653 158759 Xenobiotics Food Component/Plant 4816 NAMED KJGPBYUQZLUKLL-UHFFFAOYAW OC1=C(OC)C=C(C(C(C2=CC=C(OC)C=C2)=CO3)=O)C3=C1 1-palmitoyl-GPI (16:0) 100001655 209 35305 146820 Lipid Lysophospholipid 2718 NAMED [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O deoxycarnitine 100001662 400 36747 156251 Lipid Carnitine Metabolism 1932 NAMED JHPNVNIEXXLNTR-UHFFFAOYAL C[N+](C)(C)CCCC([O-])=O N6-succinyladenosine 100001664 209 48130 151119 Nucleotide Purine Metabolism, Adenine containing 4175 NAMED OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32 1-ribosyl-imidazoleacetate* 100001668 400 61868 218616 Amino Acid Histidine Metabolism 96 NAMED AHPWEWASPTZMEK-UHFFFAOYAY OCC(O1)C(O)C(O)C1N2C=NC(CC(O)=O)=C2 4-hydroxycinnamate 100001675 209 36770 128297 Xenobiotics Food Component/Plant 5182 NAMED NGSWKAQJJWESNS-ZZXKWVIFBJ OC(/C=C/C1=CC=C(C=C1)O)=O 3-dehydroshikimate 100001679 305 36764 213877 Xenobiotics Food Component/Plant 4696 NAMED SLWWJZMPHJJOPH-UHFFFAOYAI O=C(C1=CC(C(C(O)C1)O)=O)O pheophorbide A 100001689 402 35879 158784 Xenobiotics Food Component/Plant 4996 NAMED CC(/C(N1)=C/C(C(CC)=C/2C)=NC2=C/C(N3)=C4C=C)=C(C(C5C(OC)=O)=O)C1=C5C(C(C/6C)CCC(O)=O)=NC6=C/C3=C4C 2,4,6-trihydroxybenzoate 100001718 209 35892 144358 Xenobiotics Benzoate Metabolism 4489 NAMED IBHWREHFNDMRPR-UHFFFAOYAP O=C(O)C1=C(O)C=C(O)C=C1O N2-acetyllysine 100001721 209 36751 128285 Amino Acid Lysine Metabolism 106 NAMED VEYYWZRYIYDQJM-ZETCQYMHBC OC([C@H](CCCCN)NC(C)=O)=O equol 100001725 209 36774 128299 Xenobiotics Food Component/Plant 4891 NAMED ADFCQWZHKCXPAJ-UHFFFAOYAA OC1=CC=C2C(OCC(C3=CC=C(O)C=C3)C2)=C1 3,4-dihydroxybutyrate 100001730 305 62952 220827 Lipid Fatty Acid, Dihydroxy 2038 NAMED O=C(CC(CO)O)O N6-acetyllysine 100001734 209 36752 128287 Amino Acid Lysine Metabolism 107 NAMED DTERQYGMUDWYAZ-ZETCQYMHBE N[C@@H](CCCCNC(C)=O)C(O)=O dihomo-linolenate (20:3n3 or n6) 100001739 209 35718 143707 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1573 NAMED AHANXAKGNAKFSK-PDBXOOCHBM CCC=C/CC=C/CC=C/CCCCCCCCCC(O)=O mannitol/sorbitol 100001740 305 46142 146560 Carbohydrate Fructose, Mannose and Galactose Metabolism 1352 NAMED FBPFZTCFMRRESA-UHFFFAOYAI OCC(O)C(O)C(O)C(O)CO pyrraline 100001767 209 48428 155071 Xenobiotics Food Component/Plant 5118 NAMED VTYFITADLSVOAS-UHFFFAOYAA NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO N6-carboxymethyllysine 100001768 400 36713 156246 Carbohydrate Advanced Glycation End-product 1436 NAMED NUXSIDPKKIEIMI-UHFFFAOYAH OC(CNCCCCC(C(O)=O)N)=O N6-carboxyethyllysine 100001769 400 37458 156383 Amino Acid Lysine Metabolism 113 NAMED XCYPSOHOIAZISD-UHFFFAOYAK OC(C(C)NCCCCC(C(O)=O)N)=O 1-oleoyl-GPI (18:1) 100001777 209 36602 146821 Lipid Lysophospholipid 2724 NAMED [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O 1-linoleoyl-GPI (18:2)* 100001778 209 36594 146822 Lipid Lysophospholipid 2726 NAMED [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O glycylisoleucine 100001790 400 36659 156245 Peptide Dipeptide 818 NAMED 4000 OC([C@@H](NC(CN)=O)C(C)CC)=O methylphosphate 100001805 400 37070 156293 Nucleotide Purine and Pyrimidine Metabolism 4285 NAMED CAAULPUQFIIOTL-UHFFFAOYAW O=P(O)(O)OC dimethylarginine (SDMA + ADMA) 100001810 400 36808 156271 Amino Acid Urea cycle; Arginine and Proline Metabolism 498 NAMED YDGMGEXADBMOMJ-LURJTMIEBT N[C@@H](CCCNC(N(C)C)=N)C(O)=O deoxymugineic acid 100001816 400 57394 210949 Xenobiotics Food Component/Plant 4876 NAMED O[C@]([C@H]1N(CC1)C[C@@H](O)[C@@H](C(O)=O)NCCCC(O)=O)=O dihydrokaempferol 100001819 209 37116 144840 Xenobiotics Food Component/Plant 4650 NAMED OC(C(O)=C(C1=CC=C(O)C=C1)O2)C3=C2C=C(O)C=C3O 6-hydroxydaidzein 100001825 400 37113 156328 Xenobiotics Food Component/Plant 4808 NAMED GYLUFQJZYAJQDI-UHFFFAOYAB O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(O)C(O)=C3 pheophytin A 100001827 402 61857 218543 Xenobiotics Food Component/Plant 4997 NAMED O=C1[C@H]([C@](OC)=O)C(C([C@@H](CCC(OC/C=C(C)/CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=O)[C@@H]/2C)=NC2=C/C3=C(C)C(C=C)=C4N3)=C(N/C5=CC(C(CC)=C/6C)=NC6=C/4)C1=C5C N-acetylserine 100001851 400 37076 156298 Amino Acid Glycine, Serine and Threonine Metabolism 11 NAMED JJIHLJJYMXLCOY-BYPYZUCNBM OC[C@@H](C(O)=O)NC(C)=O 1-stearoyl-2-oleoyl-GPE (18:0/18:1) 100001856 402 42448 164202 Lipid Phosphatidylethanolamine (PE) 2426 NAMED O=C(CCCCCCC/C=C/CCCCCCCC)O[C@@H](COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O chiro-inositol 100001859 305 37112 145854 Lipid Inositol Metabolism 2203 NAMED CDAISMWEOUEBRE-LKPKBOIGBG O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O pinitol 100001860 209 37086 127621 Lipid Inositol Metabolism 2204 NAMED DSCFFEYYQKSRSV-KLJZZCKABB O[C@@H]1[C@@H](O)[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 100001869 402 42450 164205 Lipid Phosphatidylcholine (PC) 2334 NAMED PSVRFUPOQYJOOZ-QNPWAGBNBV C[N+](C)(CCOP([O-])(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)=O)C 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) 100001870 402 42449 164197 Lipid Phosphatidylethanolamine (PE) 2411 NAMED HBZNVZIRJWODIB-NHCUFCNUBC O=C(CCCCCCC/C=CC/C=CCCCCC)O[C@@H](COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCC)=O alanylleucine 100001890 400 37093 156315 Peptide Dipeptide 663 NAMED RDIKFPRVLJLMER-UHFFFAOYAD NC(C)C(NC(CC(C)C)C(O)=O)=O syringic acid 100001919 209 37091 127625 Xenobiotics Food Component/Plant 5073 NAMED JMSVCTWVEWCHDZ-UHFFFAOYAU O=C(C1=CC(OC)=C(O)C(OC)=C1)O cyclo(leu-pro) 100001925 400 37104 156323 Peptide Dipeptide 762 NAMED SZJNCZMRZAUNQT-IUCAKERBBA O=C(N[C@H]1CC(C)C)[C@H]2N(CCC2)C1=O succinylcarnitine (C4-DC) 100001948 400 37058 156287 Energy TCA Cycle 1448 NAMED [O-]C(CC(C[N+](C)(C)C)OC(CCC(O)=O)=O)=O bilirubin (E,E)* 100001950 402 32586 158528 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4410 NAMED BPYKTIZUTYGOLE-BMNRKXREBL CC(C(N/1)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=CC)=O)N3)N2 N-methylproline 100001956 400 37431 156358 Amino Acid Urea cycle; Arginine and Proline Metabolism 518 NAMED CWLQUGTUXBXTLF-UHFFFAOYAJ O=C(O)C1N(C)CCC1 beta-cryptoxanthin 100001977 402 57591 211608 Cofactors and Vitamins Vitamin A Metabolism 4436 NAMED DMASLKHVQRHNES-QQGJMDNJBV CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CC(O)C1 alpha-tocotrienol 100001979 402 37502 164187 Cofactors and Vitamins Tocopherol Metabolism 4367 NAMED RZFHLOLGZPDCHJ-XZXLULOTBD OC1=C(C)C(C)=C(O[C@@](CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)(C)CC2)C2=C1C gamma-tocotrienol 100001981 402 37501 164183 Cofactors and Vitamins Tocopherol Metabolism 4368 NAMED OTXNTMVVOOBZCV-WAZJVIJMBV OC1=C(C)C(C)=C(O[C@@](CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)(C)CC2)C2=C1 5alpha-pregnan-3beta,20alpha-diol disulfate 100001988 209 37198 144254 Lipid Progestin Steroids 3281 NAMED C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CCC4C(OS(=O)(O)=O)C)([H])C[C@@H](OS(=O)(O)=O)CC1 taurocholenate sulfate* 100001990 209 32807 142566 Lipid Secondary Bile Acid Metabolism 3537 NAMED O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCCS(=O)(O)=O)=O)C)=C1)(O)=O pregnenediol disulfate (C21H34O8S2)* 100001993 209 32562 149820 Lipid Pregnenolone Steroids 3261 NAMED C[C@@]12C(CCC3C2CC[C@@]4(C)C3CCC4C(OS(=O)(O)=O)C)=CC(OS(=O)(O)=O)CC1 vanillin 100002051 209 37442 127673 Xenobiotics Food Component/Plant 4758 NAMED MWOOGOJBHIARFG-UHFFFAOYAS COC1=CC(C([H])=O)=CC=C1O 2-hydroxyglutarate 100002070 400 37253 156347 Lipid Fatty Acid, Dicarboxylate 1664 NAMED HWXBTNAVRSUOJR-UHFFFAOYAI O=C(O)CCC(O)C(O)=O N-acetyl-beta-alanine 100002102 305 37432 147835 Nucleotide Pyrimidine Metabolism, Uracil containing 4242 NAMED LJLLAWRMBZNPMO-UHFFFAOYAA CC(NCCC(O)=O)=O palmitoyl sphingomyelin (d18:1/16:0) 100002107 402 37506 164195 Lipid Sphingomyelins 3104 NAMED RWKUXQNLWDTSLO-GWQJGLRPBP CCCCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O cysteine sulfinic acid 100002113 400 37443 156369 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 468 NAMED ADVPTQAUNPRNPO-UHFFFAOYAU O=C(C(CS(O)=O)N)O N1,N12-diacetylspermine 100002132 400 52987 166226 Amino Acid Polyamine Metabolism 554 NAMED NPDTUDWGJMBVEP-UHFFFAOYAO CC(NCCCNCCCCNCCCNC(C)=O)=O matairesinol 100002145 209 38107 208228 Xenobiotics Food Component/Plant 4961 NAMED OC1=CC=C(C[C@H]2[C@@H](CC3=CC=C(O)C(OC)=C3)COC2=O)C=C1OC ergothioneine 100002154 400 37459 156384 Xenobiotics Food Component/Plant 4894 NAMED SSISHJJTAXXQAX-UHFFFAOYAO S=C1NC(CC(C([O-])=O)[N+](C)(C)C)=CN1 indole-3-carboxylate 100002185 209 38116 127709 Amino Acid Tryptophan Metabolism 316 NAMED O=C(C1=CNC2=C1C=CC=C2)O 13-HODE + 9-HODE 100002196 209 37752 145686 Lipid Fatty Acid, Monohydroxy 2015 NAMED OC(CCCCCCC/C=CC=C[C@H](CCCCC)O)=O N-acetyl-3-methylhistidine* 100002204 400 43256 156988 Amino Acid Histidine Metabolism 75 NAMED FKTXRTPBUWLETL-UHFFFAOYAZ O=C(O)C(NC(C)=O)CC1=CN=CN1C 4-cholesten-3-one 100002227 402 38125 164218 Lipid Sterol 3220 NAMED NYOXRYYXRWJDKP-UHFFFAOYAV CC12C(CCC3C2CCC4(C)C3CCC4C(CCCC(C)C)C)=CC(CC1)=O N-acetyl-cadaverine 100002249 400 43530 157031 Amino Acid Lysine Metabolism 135 NAMED O=C(C)NCCCCCN cinnamoylglycine 100002253 209 38637 141886 Xenobiotics Food Component/Plant 4854 NAMED YAADMLWHGMUGQL-VOTSOKGWBK O=C(NCC(O)=O)/C=C/C1=CC=CC=C1 stearoyl ethanolamide 100002254 402 38625 159084 Lipid Endocannabinoid 2164 NAMED OTGQIQQTPXJQRG-UHFFFAOYAF OCCNC(CCCCCCCCCCCCCCCCC)=O cis-4-decenoylcarnitine (C10:1) 100002259 402 38178 159020 Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 1881 NAMED O=C([O-])CC(OC(CC/C=CCCCCC)=O)C[N+](C)(C)C coumestrol 100002264 209 38134 208230 Xenobiotics Food Component/Plant 4865 NAMED ZZIALNLLNHEQPJ-UHFFFAOYAN O=C1OC2=C(C=CC(O)=C2)C3=C1C4=CC=C(O)C=C4O3 2,4-dihydroxybutyrate 100002285 305 62951 220826 Lipid Fatty Acid, Dihydroxy 2037 NAMED UFYGCFHQAXXBCF-UHFFFAOYAA OCCC(O)C(O)=O 5-methyl-2'-deoxycytidine 100002300 400 38159 156463 Nucleotide Pyrimidine Metabolism, Cytidine containing 4266 NAMED LUCHPKXVUGJYGU-XLPZGREQBL O[C@H]1C[C@H](N2C=C(C)C(N)=NC2=O)O[C@@H]1CO oleanolate 100002313 209 38286 141834 Xenobiotics Food Component/Plant 4989 NAMED MIJYXULNPSFWEK-GTOFXWBIBS C[C@@]1(C)CC[C@]2([C@](O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)(C)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 alpha-tocopherol acetate 100002328 402 38288 164192 Cofactors and Vitamins Tocopherol Metabolism 4362 NAMED ZAKOWWREFLAJOT-UHFFFAOYAN CC(OC1=C(C)C(C)=C(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)C2=C1C)=O (12 or 13)-methylmyristate (a15:0 or i15:0) 100002344 209 38293 141840 Lipid Fatty Acid, Branched 1638 NAMED ZOCYQVNGROEVLU-UHFFFAOYAB CC(C)CCCCCCCCCCCC(O)=O (16 or 17)-methylstearate (a19:0 or i19:0) 100002356 209 38296 141846 Lipid Fatty Acid, Branched 1649 NAMED YETXGSGCWODRAA-UHFFFAOYAR OC(CCCCCCCCCCCCCCCC(C)C)=O maltol 100002362 400 38299 156487 Xenobiotics Food Component/Plant 4628 NAMED XPCTZQVDEJYUGT-UHFFFAOYAH OC1=C(C)OC=CC1=O 2R,3R-dihydroxybutyrate 100002367 305 63109 221751 Lipid Fatty Acid, Dihydroxy 2035 NAMED LOUGYXZSURQALL-PWNYCUMCBK OC([C@H](O)[C@H](O)C)=O 2-aminophenol 100002382 400 38109 156431 Xenobiotics Food Component/Plant 5252 NAMED CDAWCLOXVUBKRW-UHFFFAOYAP NC1=CC=CC=C1O 2,3-dihydroxyisovalerate 100002417 305 38276 152194 Xenobiotics Food Component/Plant 4773 NAMED JTEYKUFKXGDTEU-UHFFFAOYAT OC(C(O)C(C)(O)C)=O 5-(galactosylhydroxy)-L-lysine 100002462 400 43582 208402 Amino Acid Lysine Metabolism 120 NAMED O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OC(CCC(N)C(O)=O)CN formiminoglutamate 100002500 400 43493 157017 Amino Acid Histidine Metabolism 81 NAMED NRXIKWMTVXPVEF-BYPYZUCNBD OC([C@@H](NC=N)CCC(O)=O)=O hydantoin-5-propionate 100002514 305 40473 152212 Amino Acid Histidine Metabolism 77 NAMED VWFWNXQAMGDPGG-UHFFFAOYAX O=C1NC(C(CCC(O)=O)N1)=O sulfate* 100002528 209 46960 148213 Xenobiotics Chemical 6087 NAMED QAOWNCQODCNURD-UHFFFAOYAC OS(O)(=O)=O L-urobilin 100002568 402 40173 159259 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4415 NAMED TYOWQSLRVAUSMI-WKULSOCRBC OC(CCC1=C(C(CC(C(C2C)CC)NC2=O)=N/C1=C/C(NC(CC(C(C3CC)C)NC3=O)=C4C)=C4CCC(O)=O)C)=O D-urobilin 100002569 402 40084 159254 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4414 NAMED OC(CCC1=C(C(CC(C(C)=C2C=C)NC2=O)=NC1=C/C(NC(CC(C(CC)=C3C)NC3=O)=C4C)=C4CCC(O)=O)C)=O pantoate 100002613 305 63061 221679 Cofactors and Vitamins Pantothenate and CoA Metabolism 4336 NAMED OTOIIPJYVQJATP-BYPYZUCNBD OC([C@H](O)C(C)(C)CO)=O 2,3-dihydroxy-3-methylvalerate 100002634 305 63069 221694 Amino Acid Leucine, Isoleucine and Valine Metabolism 432 NAMED PDGXJDXVGMHUIR-UHFFFAOYAA CC(CC)(O)C(O)C(O)=O cyclo(his-pro) 100002745 400 52353 164913 Peptide Dipeptide 750 NAMED NAKUGCPAQTUSBE-IUCAKERBBO O=C([C@H](CC1=CN=CN1)NC2=O)N3[C@@]2([H])CCC3 S-methylcysteine 100002749 400 39592 156595 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 457 NAMED IDIDJDIHTAOVLG-VKHMYHEABD OC([C@H](CSC)N)=O nicotinamide N-oxide 100002763 400 39582 156587 Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 4316 NAMED USSFUVKEHXDAPM-UHFFFAOYAT O=C(C1=C[N+]([O-])=CC=C1)N argininate* 100002769 400 57461 211115 Amino Acid Urea cycle; Arginine and Proline Metabolism 522 NAMED BMFMQGXDDJALKQ-BYPYZUCNBB N=C(N)NCCC[C@H](O)C(O)=O 2-oxoarginine* 100002784 400 55072 208196 Amino Acid Urea cycle; Arginine and Proline Metabolism 491 NAMED ARBHXJXXVVHMET-UHFFFAOYAC OC(C(CCC/N=C(N)/N)=O)=O cis-4-decenoate (10:1n6)* 100002796 209 62873 220667 Lipid Medium Chain Fatty Acid 1496 NAMED XKZKQTCECFWKBN-SREVYHEPBE OC(CCC=C/CCCCC)=O 1-lignoceroyl-GPC (24:0) 100002873 402 49617 161405 Lipid Lysophospholipid 2650 NAMED 4000 CCCCCCCCCCCCCCCCCCCCCCCC(OC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)O)=O 1-(1-enyl-palmitoyl)-GPC (P-16:0)* 100002875 402 52474 165152 Lipid Lysoplasmalogen 2834 NAMED HTZINLFNXLXRBC-CQLBIITFBS CCCCCCCCCCCCCC/C=COC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)O malonylgenistin 100002895 209 57806 213737 Xenobiotics Food Component/Plant 5192 NAMED FRAUJUKWSKMNJY-RSEYPYQYBF OC1=CC=C(C2=COC3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(O)=O)=O)O4)=CC(O)=C3C2=O)C=C1 1-methyl-5-imidazoleacetate 100002910 400 62946 220814 Amino Acid Histidine Metabolism 92 NAMED UJCGYTCAMOHYCG-UHFFFAOYAA O=C(O)CC1=CN=CN1C tauroursodeoxycholate 100002912 209 39378 143716 Lipid Secondary Bile Acid Metabolism 3519 NAMED 4000 O=C(NCCS(=O)(O)=O)CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C 3-(4-hydroxyphenyl)propionate 100002914 209 39587 141912 Xenobiotics Benzoate Metabolism 4574 NAMED NMHMNPHRMNGLLB-UHFFFAOYAT OC1=CC=C(CCC(O)=O)C=C1 chrysoeriol (3'-O-methylluteolin) 100002959 209 40474 143009 Xenobiotics Food Component/Plant 4848 NAMED SCZVLDHREVKTSH-UHFFFAOYAS O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(OC)=C(O)C=C3)=C1 oleoyl-linoleoyl-glycerol (18:1/18:2) [1] 100002989 402 46798 165353 Lipid Diacylglycerol 2927 NAMED BLZVZPYMHLXLHG-RQOIEFAZBI CCCCCCCC/C=CCCCCCCCC(OCC(CO)OC(CCCCCCC/C=CC/C=CCCCCC)=O)=O oleoyl-linoleoyl-glycerol (18:1/18:2) [2] 100002990 402 46799 165354 Lipid Diacylglycerol 2928 NAMED CCCCCCCC/C=CCCCCCCCC(OCC(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O)=O 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 100003000 402 39270 163991 Lipid Lysoplasmalogen 2835 NAMED QYTPGOPLNFESQC-RLHAVTDZBD O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCCCCCCCCCC 1-(1-enyl-stearoyl)-GPE (P-18:0)* 100003001 402 39271 180976 Lipid Lysoplasmalogen 2839 NAMED O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCCCCCCCCCCCC 1,1-kestotetraose 100003047 209 39796 141948 Xenobiotics Food Component/Plant 4711 NAMED 4000 O[C@@H]1[C@@](O[C@H]([C@@H]([C@H]2O)O)O[C@H](CO)[C@H]2O)(CO[C@]([C@H]3O)(CO[C@]([C@H]4O)(CO)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]1O galactosylglycerol 100003064 305 57345 210849 Lipid Galactosyl Glycerolipids 2969 NAMED NHJUPBDCSOGIKX-NTXXKDEIBK O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](O)CO)[C@@H]1O digalactosylglycerol* 100003065 209 57346 210848 Lipid Galactosyl Glycerolipids 2970 NAMED CPJPQXHWHOMKBP-HQDWSMQCBQ O[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@H](O)CO)O2)O[C@@H]1CO enterolactone 100003070 209 39626 141928 Xenobiotics Food Component/Plant 4888 NAMED HVDGDHBAMCBBLR-WMLDXEAABX O=C1OC[C@H](CC2=CC(O)=CC=C2)[C@H]1CC3=CC(O)=CC=C3 alpha-CEHC glucuronide* 100003101 209 39346 144302 Cofactors and Vitamins Tocopherol Metabolism 4371 NAMED OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCC(O)=O)CC3)C3=C2C)O1)=O 2-oxindole-3-acetate 100003109 209 40479 143013 Xenobiotics Food Component/Plant 4782 NAMED ILGMGHZPXRDCCS-UHFFFAOYAC O=C(NC1=C2C=CC=C1)C2CC(O)=O linoleoylcarnitine (C18:2)* 100003151 402 46223 159669 Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 1892 NAMED MJLXQSQYKZWZCB-DQFWFXSYBW [O-]C(C[C@H](C[N+](C)(C)C)OC(CCCCCCC/C=CC/C=CCCCCC)=O)=O N-methyl-GABA 100003152 400 39577 156583 Amino Acid Glutamate Metabolism 59 NAMED AOKCDAVWJLOAHG-UHFFFAOYAA CNCCCC(O)=O glutaminylleucine 100003160 400 42994 156971 Peptide Dipeptide 794 NAMED OC(C(NC(C(N)CCC(N)=O)=O)CC(C)C)=O isoleucylglycine 100003169 209 40008 141960 Peptide Dipeptide 853 NAMED UCGDDTHMMVWVMV-UHFFFAOYAU O=C(C(C(CC)C)N)NCC(O)=O leucylalanine 100003179 400 40010 156665 Peptide Dipeptide 867 NAMED HSQGMTRYSIHDAC-UHFFFAOYAG O=C(C(CC(C)C)N)NC(C)C(O)=O leucylglutamine* 100003183 400 48189 157731 Peptide Dipeptide 1047 NAMED JYOAXOMPIXKMKK-UHFFFAOYAJ O=C(C(CC(C)C)N)NC(CCC(N)=O)C(O)=O leucylglycine 100003185 400 40045 156684 Peptide Dipeptide 872 NAMED LESXFEZIFXFIQR-UHFFFAOYAD O=C(C(CC(C)C)N)NCC(O)=O lysylleucine 100003196 400 40020 156673 Peptide Dipeptide 892 NAMED ATIPDCIQTUXABX-UHFFFAOYAK O=C(C(CCCCN)N)NC(CC(C)C)C(O)=O valylleucine 100003210 400 39994 156660 Peptide Dipeptide 1037 NAMED XCTHZFGSVQBHBW-UHFFFAOYAS O=C(C(C(C)C)N)NC(CC(C)C)C(O)=O pinosylvin 100003235 209 40011 208236 Xenobiotics Food Component/Plant 5004 NAMED YCVPRTHEGLPYPB-VOTSOKGWBH OC1=CC(/C=C/C2=CC=CC=C2)=CC(O)=C1 pinosylvin monomethylether 100003236 209 40088 208242 Xenobiotics Food Component/Plant 5005 NAMED JVIXPWIEOVZVJC-BQYQJAHWBJ COC1=CC(/C=C/C2=CC=CC=C2)=CC(O)=C1 2-O-methylascorbic acid 100003258 305 63990 232912 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4353 NAMED RMHBODZVODTFAH-UHFFFAOYAP OC1=C(OC)C(C(C(CO)O)O1)=O carboxyethyl-GABA 100003260 400 40007 161438 Amino Acid Glutamate Metabolism 58 NAMED SRGQUICKDUQCKO-UHFFFAOYAD O=C(CCCNCCC(O)=O)O beta-citrylglutamate 100003271 209 54923 208316 Amino Acid Glutamate Metabolism 56 NAMED GAQNUGISBQJMKO-UHFFFAOYAK OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O hydroxymethylpyrimidine 100003365 400 57565 211540 Cofactors and Vitamins Thiamine Metabolism 4425 NAMED VUTBELPREDJDDH-UHFFFAOYAO OCC1=CN=C(C)N=C1N trimethylamine N-oxide 100003397 400 40406 156717 Lipid Phospholipid Metabolism 2244 NAMED UYPYRKYUKCHHIB-UHFFFAOYAU C[N+](C)([O-])C N6-methyllysine 100003415 400 62860 220638 Amino Acid Lysine Metabolism 114 NAMED PQNASZJZHFPQLE-LURJTMIEBL O=C([C@H](CCCCNC)N)O cis-urocanate 100003425 400 40410 156719 Amino Acid Histidine Metabolism 79 NAMED LOIYMIARKYCTBW-UPHRSURJBB O=C(/C=CC1=CN=CN1)O equol sulfate 100003429 209 40478 143877 Xenobiotics Food Component/Plant 4893 NAMED UXOJWGSGKUYMIA-UHFFFAOYAD OC1=CC(OC2)=C(C=C1)CC2C3=CC=C(OS(=O)(O)=O)C=C3 dihydroferulate 100003432 209 40481 143017 Xenobiotics Food Component/Plant 4880 NAMED BOLQJTPHPSDZHR-UHFFFAOYAM O=C(CCC1=CC=C(O)C(OC)=C1)O imidazole propionate 100003434 400 40730 156802 Amino Acid Histidine Metabolism 80 NAMED ZCKYOWGFRHAZIQ-UHFFFAOYAI OC(CCC1=CN=CN1)=O tyrosol 100003493 209 41515 143915 Amino Acid Tyrosine Metabolism 176 NAMED YCCILVSKPBXVIP-UHFFFAOYAG OC1=CC=C(CCO)C=C1 histidylalanine 100003542 400 42027 156880 Peptide Dipeptide 834 NAMED FRJIAZKQGSCKPQ-UHFFFAOYAE O=C(C(C)NC(C(CC1=CN=CN1)N)=O)O phenylalanylglycine 100003588 400 41370 156809 Peptide Dipeptide 926 NAMED GLUBLISJVJFHQS-UHFFFAOYAD O=C(CNC(C(CC1=CC=CC=C1)N)=O)O phenylalanylalanine 100003589 400 41374 156811 Peptide Dipeptide 921 NAMED MIDZLCFIAINOQN-WPRPVWTQBF O=C([C@H](C)NC([C@H](CC1=CC=CC=C1)N)=O)O tyrosylglycine 100003598 209 41375 143081 Peptide Dipeptide 1016 NAMED HPYDSVWYXXKHRD-UHFFFAOYAM O=C(CNC(C(CC1=CC=C(C=C1)O)N)=O)O tryptophylglycine 100003609 400 43028 156979 Peptide Dipeptide 998 NAMED UYKREHOKELZSPB-UHFFFAOYAN O=C(CNC(C(CC1=CNC2=C1C=CC=C2)N)=O)O valylglutamine 100003640 400 42079 156902 Peptide Dipeptide 1033 NAMED XXDVDTMEVBYRPK-UHFFFAOYAL O=C(C(C(C)C)N)NC(CCC(N)=O)C(O)=O valylglycine 100003641 209 40475 143011 Peptide Dipeptide 1034 NAMED IOUPEELXVYPCPG-UHFFFAOYAB O=C(C(C(C)C)N)NCC(O)=O prolylglycine 100003674 400 40703 156791 Peptide Dipeptide 947 NAMED RNKSNIBMTUYWSH-YFKPBYRVBZ O=[C@]([C@H]1NCCC1)NCC(O)=O N-palmitoylglycine 100003686 209 42092 143937 Lipid Fatty Acid Metabolism (Acyl Glycine) 1824 NAMED KVTFEOAKFFQCCX-UHFFFAOYAT O=C(CCCCCCCCCCCCCCC)NCC(O)=O mannonate* 100003695 305 62864 220652 Xenobiotics Food Component/Plant 4960 NAMED RGHNJXZEOKUKBD-MBMOQRBOBN O=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O 4-methylthio-2-oxobutanoate 100003712 209 40732 150382 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 442 NAMED SXFSQZDSUWACKX-UHFFFAOYAS O=C(C(CCSC)=O)O dehydroabietic acid 100003875 209 57773 213675 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4359 NAMED NFWKVWVWBFBAOV-MISYRCLQBA O=[C@]([C@@]1(C)[C@@H]2CCC3=C([C@]2(CCC1)C)C=CC(C(C)C)=C3)O DIMBOA 100003884 209 57786 213701 Xenobiotics Food Component/Plant 5188 NAMED GDNZNIJPBQATCZ-UHFFFAOYAE O=C1N(C2=C(C=C(C=C2)OC)OC1O)O lanthionine 100003892 400 42002 156875 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 466 NAMED DWPCPZJAHOETAG-IMJSIDKUBX O=C([C@H](CSC[C@@H](C(O)=O)N)N)O 2-stearoyl-GPE (18:0)* 100003901 209 41220 142786 Lipid Lysophospholipid 2671 NAMED KIHAGWUUUHJRMS-JOCHJYFZBB OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[NH3+])([O-])=O (R)-3-hydroxybutyrylcarnitine 100003926 400 43264 156990 Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 1920 NAMED CC(CC(OC(C[N+](C)(C)C)CC([O-])=O)=O)O nicotianamine 100004035 400 43026 156977 Xenobiotics Food Component/Plant 4985 NAMED KRGPXXHMOXVMMM-CIUDSAMLBB O=C([C@H](CCN[C@@H](CCN1[C@@H](CC1)[C@@](O)=O)C(O)=O)N)O margaroylcarnitine (C17)* 100004054 402 57512 211213 Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 1866 NAMED [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCCCCCCC)=O)=O histidine betaine (hercynine)* 100004059 400 62278 219251 Xenobiotics Food Component/Plant 4932 NAMED GPPYTCRVKHULJH-UHFFFAOYAG C[N+](C)(C(C([O-])=O)CC1=CN=CN1)C 2-hydroxydecanoate 100004089 209 42489 144357 Lipid Fatty Acid, Monohydroxy 1963 NAMED GHPVDCPCKSNJDR-UHFFFAOYAC OC(C(O)=O)CCCCCCCC 4-methylcatechol sulfate 100004111 209 46146 144253 Xenobiotics Benzoate Metabolism 4506 NAMED OC1=CC(C)=CC=C1OS(O)(=O)=O gamma-CEHC glucuronide* 100004243 209 42381 144301 Cofactors and Vitamins Tocopherol Metabolism 4370 NAMED OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCC(O)=O)CC3)C3=C2)O1)=O tryptophol 100004275 209 43386 238479 Amino Acid Tryptophan Metabolism 300 NAMED MBBOMCVGYCRMEA-UHFFFAOYAB OCCC1=CNC2=CC=CC=C12 dimethyl sulfone 100004284 400 43424 157011 Xenobiotics Chemical 6153 NAMED HHVIBTZHLRERCL-UHFFFAOYAG CS(C)(=O)=O o-Tyrosine 100004290 400 43392 157004 Amino Acid Tyrosine Metabolism 216 NAMED WRFPVMFCRNYQNR-UHFFFAOYAY NC(C(O)=O)CC1=CC=CC=C1O 2-piperidinone 100004295 400 43400 157005 Xenobiotics Food Component/Plant 4637 NAMED XUWHAWMETYGRKB-UHFFFAOYAE O=C1CCCCN1 N-acetyl-1-methylhistidine* 100004299 400 43255 156987 Amino Acid Histidine Metabolism 76 NAMED OC(C(CC1=CN(C)C=N1)NC(C)=O)=O 2,8-quinolinediol sulfate 100004321 209 48691 207569 Xenobiotics Food Component/Plant 4778 NAMED O=C1C=CC2=CC=CC(OS(=O)(O)=O)=C2N1 1-stearoyl-GPS (18:0)* 100004327 402 45966 163989 Lipid Lysophospholipid 2703 NAMED ZPDQFUYPBVXUKS-KEKNWZKVBV O=P(O)(OCC(O)COC(CCCCCCCCCCCCCCCCC)=O)OC[C@@H](C(O)=O)N sphingomyelin (d18:1/14:0, d16:1/16:0)* 100004328 402 42463 164531 Lipid Sphingomyelins 3114 NAMED KYICBZWZQPCUMO-PSALXKTOBW CCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O 3-hydroxyadipate 100004396 305 62069 218878 Lipid Fatty Acid, Dicarboxylate 1669 NAMED YVOMYDHIQVMMTA-UHFFFAOYAG OC(CC(O)=O)CCC(O)=O 1-methyl-beta-carboline-3-carboxylic acid 100004434 209 43449 145245 Xenobiotics Food Component/Plant 4706 NAMED MFEZJNMQTQMDRQ-UHFFFAOYAY OC(C1=NC(C)=C2N([H])C3=CC=CC=C3C2=C1)=O soyasaponin I 100004481 209 43590 208280 Xenobiotics Food Component/Plant 5059 NAMED O[C@H]1[C@@]2(C)[C@](CC(C)(C)C1)([H])C3=CC[C@@]([C@](CC4)(C)[C@]5([H])[C@](CO)(C)[C@H]4O[C@@H]([C@@H]([C@H]6O)O[C@@H]([C@@H]([C@H]7O)O[C@@H]([C@@H]([C@@H]8O)O)O[C@@H](C)[C@@H]8O)O[C@H](CO)[C@@H]7O)O[C@H](C(O)=O)[C@H]6O)([H])[C@](CC5)(C)[C@]3(C)CC2 soyasaponin II 100004482 209 43589 208278 Xenobiotics Food Component/Plant 5060 NAMED O=C([C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)O)O)O[C@H]4CC[C@@]5([C@H]6CC=C7[C@@H]8CC(C)(C[C@H]([C@@]8(CC[C@]7([C@@]6(CC[C@H]5[C@]4(CO)C)C)C)C)O)C)C)O soyasaponin III 100004483 209 54925 208320 Xenobiotics Food Component/Plant 5061 NAMED O[C@@H]1[C@@]2(C)[C@@](CC(C)(C)C1)([H])C3=CCC([C@](CC4)(C)C5C(CO)(C)C4O[C@@H]([C@@H]([C@H]6O)O[C@@H]([C@@H]([C@H]7O)O)O[C@H](CO)[C@@H]7O)O[C@H](C(O)=O)[C@@H]6O)[C@](CC5)(C)[C@]3(C)CC2 N-monomethylarginine 100004488 400 43586 157041 Amino Acid Urea cycle; Arginine and Proline Metabolism 521 NAMED NTNWOCRCBQPEKQ-YFKPBYRVBT OC([C@H](CCCN([H])/C(N([H])[H])=N/C)N([H])[H])=O 6-oxopiperidine-2-carboxylate 100004499 305 43231 165646 Amino Acid Lysine Metabolism 133 NAMED FZXCPFJMYOQZCA-UHFFFAOYAC OC(C1CCCC(N1)=O)=O N-delta-acetylornithine 100004523 305 43249 147867 Amino Acid Urea cycle; Arginine and Proline Metabolism 508 NAMED SRXKAYJJGAAOBP-UHFFFAOYAF CC(NCCCC(N)C(O)=O)=O N-formylanthranilic acid 100004561 305 43549 211420 Amino Acid Tryptophan Metabolism 274 NAMED LLLPDUXGHXIXIW-UHFFFAOYAW OC(C1=CC=CC=C1N([H])C=O)=O S-(3-hydroxypropyl)mercapturic acid (HPMA) 100004568 209 44552 144009 Xenobiotics Chemical 6139 NAMED FMWPQZPFBAHHMB-UHFFFAOYAS OC(C(CSCCCO)NC(C)=O)=O methionine sulfone 100004635 400 44878 157087 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 439 NAMED UCUNFLYVYCGDHP-UHFFFAOYAG O=S(C)(CCC(N)C(O)=O)=O 1-methylhypoxanthine 100004644 400 57771 213819 Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 4137 NAMED KIQMCGMHGVXDFW-UHFFFAOYAG CN1C=NC2=C(C1=O)NC=N2 1-linolenoyl-GPC (18:3)* 100005350 402 45951 159653 Lipid Lysophospholipid 2619 NAMED C[N+](CCOP(OCC(O)COC(CCCCCCC/C=C/C/C=C/C/C=C/CC)=O)([O-])=O)(C)C 1-(1-enyl-oleoyl)-GPE (P-18:1)* 100005372 402 44621 163990 Lipid Lysoplasmalogen 2837 NAMED O=P(OCC[NH3+])([O-])OC[C@H](O)CO/C=C/CCCCCC/C=C/CCCCCCCC fructosyllysine 100005373 400 46227 221883 Amino Acid Lysine Metabolism 121 NAMED BFSYFTQDGRDJNV-QCNRFFRDBO OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O O-sulfo-L-tyrosine 100005384 209 45413 143779 Xenobiotics Chemical 6090 NAMED CIQHWLTYGMYQQR-QMMMGPOBBK OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O ferulic acid 4-sulfate 100005389 209 47114 149387 Xenobiotics Food Component/Plant 4902 NAMED PZPATWACAAOHTJ-HWKANZROBD COC1=C(OS(O)(=O)=O)C=CC(/C=C/C(O)=O)=C1 3-(3-hydroxyphenyl)propionate sulfate 100005391 209 45415 153117 Xenobiotics Benzoate Metabolism 4569 NAMED IQWLPDPKVFZEOK-UHFFFAOYAQ OS(OC1=CC=CC(CCC(O)=O)=C1)(=O)=O N-acetylmethionine sulfoxide 100005463 400 45428 157095 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 441 NAMED NPIMMZJBURSMON-UHFFFAOYAA OC(C(CCS(C)=O)NC(C)=O)=O N-acetyltaurine 100005466 209 48187 153116 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 473 NAMED CXJAAWRLVGAKDV-UHFFFAOYAS O=S(CCNC(C)=O)(O)=O 1-palmitoyl-GPG (16:0)* 100005717 209 45970 144193 Lipid Lysophospholipid 2709 NAMED BVJSKAUUFXBDOB-UHFFFAOYAJ O=P(OCC(O)CO)(O)OCC(O)COC(CCCCCCCCCCCCCCC)=O 10-hydroxystearate 100005852 209 47123 149395 Lipid Fatty Acid, Monohydroxy 2006 NAMED PAZZVPKITDJCPV-UHFFFAOYAN OC(CCCCCCCCC(O)CCCCCCCC)=O narirutin (naringenin 7-O-rutinoside) 100005944 209 48134 151127 Xenobiotics Food Component/Plant 5102 NAMED HXTFHSYLYXVTHC-AJHDJQPGBL O[C@@H]([C@@H]([C@H]1O)O)[C@@H](CO[C@@H]([C@@H]([C@@H]2O)O)O[C@@H](C)[C@@H]2O)O[C@H]1OC3=CC(O)=C4C(O[C@H]([C@@](C=C5)=CC=C5O)CC4=O)=C3 acetylagmatine 100005945 400 62698 220210 Amino Acid Polyamine Metabolism 535 NAMED JMACEDIUUMWDIC-UHFFFAOYAK O=C(C)NCCCCNC(N)=N 2-keto-3-deoxy-gluconate 100005946 305 48141 160468 Xenobiotics Food Component/Plant 5130 NAMED WPAMZTWLKIDIOP-WVZVXSGGBW OC[C@@H](O)[C@@H](O)CC(C(O)=O)=O alpha-CEHC sulfate 100005972 209 47666 153114 Cofactors and Vitamins Tocopherol Metabolism 4372 NAMED CC1=C(OS(O)(=O)=O)C(C)=C2C(OC(C)(CCC(O)=O)CC2)=C1C alpha-CMBHC glucuronide 100005977 209 63926 223841 Cofactors and Vitamins Tocopherol Metabolism 4360 NAMED OC(C1C(O)C(O)C(O)C(OC2=C(C)C(C)=C(OC(C)(CCCC(C)C(O)=O)CC3)C3=C2C)O1)=O sphingomyelin (d18:1/24:1, d18:2/24:0)* 100005986 402 47153 164529 Lipid Sphingomyelins 3130 NAMED WKZHECFHXLTOLJ-QYKFWSDSBN O[C@H](/C=C/CCCCCCCCCCCCC)[C@H](CO[P](OCC[N+](C)(C)C)([O-])=O)NC(CCCCCCCCCCCCC/C=CCCCCCCCC)=O octadecenedioylcarnitine (C18:1-DC)* 100005996 402 61865 218582 Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 1919 NAMED CYPBWZKNUDFJJE-PLNGDYQABU O=C(CCCCCCC/C=CCCCCCCCC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C octadecanedioylcarnitine (C18-DC)* 100005998 402 61867 218585 Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 1918 NAMED ULCCGBCYWCYNIC-UHFFFAOYAW O=C(CCCCCCCCCCCCCCCCC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C diosmin (diosmetin 7-rutinoside) 100006010 209 48366 154260 Xenobiotics Drug - Cardiovascular 5709 NAMED GZSOSUNBTXMUFQ-IQFYTUTQBN O=C1c2c(OC(c3cc(O)c(OC)cc3)=C1)cc(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@H]5O[C@H](C)[C@H]([C@@H]([C@@H]5O)O)O)cc2O feruloylputrescine 100006048 400 48518 157801 Xenobiotics Food Component/Plant 5112 NAMED SFUVCMKSYKHYLD-FNORWQNLBE COC1=C(O)C=CC(/C=C/C(NCCCCN)=O)=C1 myristoleoylcarnitine (C14:1)* 100006051 402 48182 160274 Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 1885 NAMED O=C(CCCCCCC/C=CCCCC)O[C@H](CC([O-])=O)C[N+](C)(C)C N-formylphenylalanine 100006056 209 48433 155077 Amino Acid Tyrosine Metabolism 227 NAMED NSTPXGARCQOSAU-VIFPVBQEBQ OC([C@@H](NC=O)CC1=CC=CC=C1)=O 4-hydroxycinnamate sulfate 100006095 209 48410 160464 Amino Acid Tyrosine Metabolism 230 NAMED OYDCCWNLILCHDJ-ZZXKWVIFBY O=C(O[H])/C=C/C1=CC=C(OS(=O)(O)=O)C=C1 3-hydroxypyridine sulfate 100006098 209 48448 155087 Xenobiotics Chemical 6222 NAMED O=S(OC1=CC=CN=C1)(O)=O vanillin sulfate 100006100 209 48411 179125 Xenobiotics Food Component/Plant 5169 NAMED OUIKMDRGUNIXSP-UHFFFAOYAO O=CC1=CC(OC)=C(C=C1)OS(O)(=O)=O arabonate/xylonate 100006115 305 48255 153226 Carbohydrate Pentose Metabolism 1283 NAMED OC([C@H]([C@@H]([C@@H](CO)O)O)O)=O N-acetylpyrraline 100006120 209 48438 165701 Xenobiotics Food Component/Plant 5128 NAMED O=C(O)C(NC(C)=O)CCCCN1C(C=O)=CC=C1CO 1-dihomo-linolenylglycerol (20:3) 100006121 209 48341 153390 Lipid Monoacylglycerol 2862 NAMED OCC(O)COC(CCCCCC/C=CC/C=CC/C=CCCCCC)=O ribulose/xylulose 100006122 305 48340 153389 Carbohydrate Pentose Metabolism 1264 NAMED OC1(CO)OCC(O)C1O N-acetylhistamine 100006123 400 48679 157822 Amino Acid Histidine Metabolism 101 NAMED XJWPISBUKWZALE-UHFFFAOYAX O=C(C)NCCC1=CNC=N1 N2,N6-diacetyllysine 100006124 209 48455 155093 Amino Acid Lysine Metabolism 111 NAMED ZHZUEHHBTYJTKY-UHFFFAOYAG CC(NCCCCC(NC(C)=O)C(O)=O)=O vanillic alcohol sulfate 100006125 209 48733 155115 Amino Acid Tyrosine Metabolism 228 NAMED OCC1=CC(OC)=C(OS(O)(=O)=O)C=C1 4-vinylguaiacol sulfate 100006126 209 48442 155083 Xenobiotics Food Component/Plant 5117 NAMED COC1=C(OS(O)(=O)=O)C=CC(C=C)=C1 vanillactate 100006129 209 54910 208290 Amino Acid Tyrosine Metabolism 201 NAMED SVYIZYRTOYHQRE-UHFFFAOYAV OC1=C(OC)C=C(CC(C(O)=O)O)C=C1 2-acetamidophenol sulfate 100006190 209 48580 155103 Xenobiotics Food Component/Plant 5250 NAMED JCVGTUVGDOWZJE-UHFFFAOYAS CC(NC(C=CC=C1)=C1OS(=O)(O)=O)=O behenoyl sphingomyelin (d18:1/22:0)* 100006294 402 48492 164533 Lipid Sphingomyelins 3107 NAMED CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* 100006295 402 48493 164535 Lipid Sphingomyelins 3127 NAMED VBFKEZGCUWHGSK-ADSSWVSQBB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCC/C=CCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* 100006314 402 52433 164557 Lipid Sphingomyelins 3116 NAMED LQINJRUGTUOHGS-YPDYIYJKBT CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O daidzein sulfate (1) 100006362 209 48727 155109 Xenobiotics Food Component/Plant 5129 NAMED OC1=CC2=C(C=C1)C(C(C3=CC=C(C=C3)OS(=O)(O)=O)=CO2)=O daidzein sulfate (2) 100006363 209 48728 155111 Xenobiotics Food Component/Plant 5121 NAMED OC1=CC2=C(C(C(C3=CC=C(OS(=O)(O)=O)C=C3)=CO2)=O)C=C1 3-hydroxyhexanoate 100006367 209 53230 179135 Lipid Fatty Acid, Monohydroxy 1980 NAMED HPMGFDVTYHWBAG-UHFFFAOYAJ CCCC(O)CC(O)=O N-carbamoylalanine 100006369 400 52340 164887 Amino Acid Alanine and Aspartate Metabolism 35 NAMED LUSWEUMSEVLFEQ-UHFFFAOYAR O=C(C(C)NC(N)=O)O 1,2,3-benzenetriol sulfate (2) 100006374 209 48762 155125 Xenobiotics Chemical 6219 NAMED OC1=C(O)C(OS(=O)(O)=O)=CC=C1 3-methoxycatechol sulfate (2) 100006376 209 48752 155119 Xenobiotics Benzoate Metabolism 4543 NAMED OC1=C(OC)C=CC=C1OS(=O)(O)=O arabitol/xylitol 100006430 305 48885 160479 Carbohydrate Pentose Metabolism 1277 NAMED OC[C@@H](C([C@H](CO)O)O)O N-acetylglucosamine/N-acetylgalactosamine 100006435 400 46539 166536 Carbohydrate Aminosugar Metabolism 1434 NAMED O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(C)=O citraconate/glutaconate 100006438 305 47076 148336 Energy TCA Cycle 1463 NAMED C/C(C(O)=O)=C/C(O)=O 2-pyrrolidineacetic acid 100006441 400 63269 222207 Xenobiotics Food Component/Plant 4784 NAMED ADSALMJPJUKESW-UHFFFAOYAY OC(CC1CCCN1)=O adipoylcarnitine (C6-DC) 100006614 400 52988 166228 Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 1908 NAMED BSVHAXJKBCWVDA-UHFFFAOYAF [O-]C(CC(OC(CCCCC(O)=O)=O)C[N+](C)(C)C)=O cholate sulfate 100006637 209 52973 166122 Lipid Primary Bile Acid Metabolism 3471 NAMED OS(OC1CC2C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]2(C)CC1)(=O)=O deoxycholic acid 3-sulfate 100006638 209 52969 166114 Lipid Secondary Bile Acid Metabolism 3482 NAMED OS(OC1C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@@]([C@]([H])(C)CCC(O)=O)([H])C4([C@@H](O)C[C@]3([H])[C@@]2(C)CC1)C)(=O)=O taurochenodeoxycholic acid (7 or 27)-sulfate 100006643 209 52976 166128 Lipid Secondary Bile Acid Metabolism 3543 NAMED CC(C1CCC2C1(C)CCC3C2C(OS(=O)(O)=O)CC4C3(C)CCC(O)C4)CCC(NCCS(=O)(O)=O)=O linoleoyl ethanolamide 100006726 209 52608 166573 Lipid Endocannabinoid 2183 NAMED KQXDGUVSAAQARU-HZJYTTRNBB CCCCC/C=CC/C=CCCCCCCCC(NCCO)=O cyclo(his-phe) 100006757 400 52361 164929 Peptide Dipeptide 749 NAMED HLXXMJDWTBXTOR-STQMWFEEBT O=C(N[C@H]1CC2=CNC=N2)[C@@H](NC1=O)CC3=CC=CC=C3 1,2-dilinoleoyl-GPC (18:2/18:2) 100008903 402 52603 165331 Lipid Phosphatidylcholine (PC) 2360 NAMED FVXDQWZBHIXIEJ-LNDKUQBDBA CCCCC/C=CC/C=CCCCCCCCC(OC[C@@H](OC(CCCCCCC/C=CC/C=CCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 100008904 402 52438 164562 Lipid Phosphatidylcholine (PC) 2323 NAMED ATHVAWFAEPLPPQ-VRDBWYNSBX O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCC/C=CCCCCCCCC)=O 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 100008914 402 52462 165128 Lipid Phosphatidylcholine (PC) 2298 NAMED IIZPXYDJLKNOIY-JXPKJXOSBS CCCCCCCCCCCCCCCC(OC[C@@]([H])(OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 100008915 402 52610 165342 Lipid Phosphatidylcholine (PC) 2304 NAMED IESVDEZGAHUQJU-ZLBXKVHBBA CCCCCCCCCCCCCCCC(OC[C@](OC(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O)([H])COP([O-])(OCC[N+](C)(C)C)=O)=O 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 100008916 402 52611 165343 Lipid Phosphatidylcholine (PC) 2340 NAMED O=C(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)CO[P](OCC[N+](C)(C)C)([O-])=O 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 100008921 402 52616 165348 Lipid Phosphatidylcholine (PC) 2282 NAMED PZNPLUBHRSSFHT-RRHRGVEJBV O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCCCCCCCCCCCC)=O 2-hydroxybutyrate/2-hydroxyisobutyrate 100008928 305 52281 164309 Amino Acid Glutathione Metabolism 582 NAMED CCC(O)C(O)=O 2-methylcitrate/homocitrate 100008929 209 52282 164310 Energy TCA Cycle 1461 NAMED CC(C(O)=O)C(C(O)=O)(O)CC(O)=O oleate/vaccenate (18:1) 100008930 209 52285 164313 Lipid Long Chain Monounsaturated Fatty Acid 1534 NAMED OC(CCCCCCC/C=CCCCCCCCC)=O phenylacetyltaurine 100008932 209 63154 221893 Peptide Acetylated Peptides 1197 NAMED QUWZFULUMBECLL-UHFFFAOYAV O=C(NCCS(=O)(O)=O)CC1=CC=CC=C1 1-palmitoleoylglycerol (16:1)* 100008952 209 52431 164555 Lipid Monoacylglycerol 2853 NAMED CCCCCC/C=C/CCCCCCCC(OCC(O)CO)=O palmitoyl dihydrosphingomyelin (d18:0/16:0)* 100008954 402 52434 164558 Lipid Dihydrosphingomyelins 3100 NAMED QHZIGNLCLJPLCU-QPPIDDCLBH [H][C@](NC(CCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* 100008976 402 52446 165108 Lipid Phosphatidylethanolamine (PE) 2430 NAMED YDTWOEYVDRKKCR-KNERPIHHBL O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=CC/C=CCCCCC)=O 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 100008977 402 52447 165110 Lipid Phosphatidylethanolamine (PE) 2439 NAMED ANRKEHNWXKCXDB-BHFWLYLHBY O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O 1-oleoyl-2-linoleoyl-GPC (18:1/18:2)* 100008981 402 52453 165118 Lipid Phosphatidylcholine (PC) 2349 NAMED CCCCCCCC/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 100008984 402 52470 165143 Lipid Phosphatidylcholine (PC) 2280 NAMED CCCCCCCCCCCCCCCC(OCC(OC(CCCCCCC/C=C/CCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* 100008990 402 52464 165131 Lipid Phosphatidylethanolamine (PE) 2417 NAMED DRIVXEVMDWCWLI-CAQMIEAIBF O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* 100008991 402 52465 165133 Lipid Phosphatidylethanolamine (PE) 2419 NAMED MPWUZHVZZKSTPV-MADBQMNMBW O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* 100008992 402 52466 165134 Lipid Phosphatidylethanolamine (PE) 2443 NAMED XYYHNDVKALDFHQ-OXHZBIAZBI O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O gamma-tocopherol/beta-tocopherol 100008998 402 52473 165151 Cofactors and Vitamins Tocopherol Metabolism 4383 NAMED CC1=C(C(CC2)=CC(O)=C1C)O[C@@]2(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* 100008999 402 52475 165154 Lipid Plasmalogen 2819 NAMED URPXXNCTXCOATD-FXMFQVEGBH [H][C@](OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)(COP(OCCN)(O)=O)CO/C=CCCCCCCCCCCCCCCCC 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* 100009002 402 52673 165435 Lipid Plasmalogen 2805 NAMED UUYSKERSKRMYME-MAIXUNBTBG [H][C@](OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)(COP(OCCN)(O)=O)CO/C=CCCCCCCCCCCCCCC 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* 100009005 402 52477 165158 Lipid Plasmalogen 2801 NAMED ZVVYJAAMWXATNY-PRWZWGSOBE [H][C@](OC(CCCCCCC/C=CCCCCCCCC)=O)(COP(OCCN)(O)=O)CO/C=CCCCCCCCCCCCCCC 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 100009007 402 52478 165160 Lipid Plasmalogen 2807 NAMED [H][C@](OC(CCCCCCC/C=CCCCCCCCC)=O)(CO[P-](OCC[N+](C)(C)C)([O])=O)CO/C=CCCCCCCCCCCCCCC 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* 100009009 402 52682 165449 Lipid Plasmalogen 2815 NAMED QLEHHUPUHJPURI-PWYDUFMYBJ [H][C@](OC(CCCCCCC/C=CC/C=CCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=CCCCCCCCCCCCCCC 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* 100009014 402 52689 165459 Lipid Plasmalogen 2814 NAMED IOYKZPNDXIIXLN-LOQSCQKMBD [H][C@](OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)CO/C=CCCCCCCCCCCCCCC N-palmitoyl-sphinganine (d18:0/16:0) 100009028 402 52604 165334 Lipid Dihydroceramides 3010 NAMED GCGTXOVNNFGTPQ-JHOUSYSJBP [H][C@](NC(CCCCCCCCCCCCCCC)=O)(CO)[C@@](O)([H])CCCCCCCCCCCCCCC palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* 100009052 402 52633 165386 Lipid Diacylglycerol 2907 NAMED SVXWJFFKLMLOHO-YAIZGCQRBM OC[C@]([H])(OC(CCCCCCC/C=CC/C=CCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* 100009055 402 52634 165387 Lipid Diacylglycerol 2908 NAMED CCCCCCCCCCCCCCCC(OCC(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)=O 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* 100009066 305 52669 165429 Lipid Phosphatidylinositol (PI) 2535 NAMED O=C(CCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCCCCCC/C=CCCCCCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O 1-oleoyl-2-linoleoyl-GPE (18:1/18:2)* 100009078 402 52687 165457 Lipid Phosphatidylethanolamine (PE) 2445 NAMED O=C(CCCCCCC/C=CCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=CC/C=CCCCCC)=O 1,2-dilinoleoyl-GPE (18:2/18:2)* 100009217 402 53174 166599 Lipid Phosphatidylethanolamine (PE) 2453 NAMED O=C(CCCCCCC/C=CC/C=CCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCCCCCC/C=CC/C=CCCCCC)=O gamma-glutamylserine 100009231 400 54914 208424 Peptide Gamma-glutamyl Amino Acid 648 NAMED OC([C@H](CO)NC(CC[C@H](N)C(O)=O)=O)=O thioproline 100009232 400 53231 179281 Xenobiotics Chemical 6240 NAMED DZLNHFMRPBPULJ-VKHMYHEABX O=C(O)[C@]1(NCSC1)[H] palmitoylcholine 100009233 402 52944 166270 Lipid Fatty Acid Metabolism (Acyl Choline) 1944 NAMED C[N+](C)(C)CCOC(CCCCCCCCCCCCCC[CH2-])=O isocitric lactone 100009239 305 54724 207379 Energy TCA Cycle 1445 NAMED UKZDIMBDWHZXOK-UHFFFAOYAE OC(C(C1)C(C(O)=O)OC1=O)=O ursodeoxycholate sulfate (1) 100009261 209 52970 166116 Lipid Secondary Bile Acid Metabolism 3544 NAMED OS(OC1C[C@]2(C[C@@H]([C@]3([C@@]4(CC[C@@]([H])([C@]4(CC[C@@]3([C@]2(CC1)C)[H])C)[C@H](C)CCC(O)=O)[H])[H])O)[H])(=O)=O (S)-3-hydroxybutyrylcarnitine 100009271 400 52984 166220 Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 1921 NAMED CC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) 100009272 402 53013 166346 Lipid Hexosylceramides (HCER) 3058 NAMED [H][C@](O)([C@@](NC(CCCCCCCCCCCCCCC)=O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[H])/C=C/CCCCCCCCCCCCC ascorbic acid 2-sulfate 100009329 305 63590 222872 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4349 NAMED SKKZOYBAANIUOV-ZAFYKAAXBH O[C@@H](CO)[C@@](C1=O)([H])OC(O)=C1OS(O)(=O)=O oleoylcholine 100009331 402 53260 179345 Lipid Fatty Acid Metabolism (Acyl Choline) 1945 NAMED O=C(CCCCCCC/[C-]=C/CCCCCCCC)OCC[N+](C)(C)C caffeic acid sulfate 100009337 305 53254 179431 Xenobiotics Food Component/Plant 5204 NAMED SNVAIAITQIIEMQ-DUXPYHPUBQ OS(OC1=CC=C(C=C1O)/C=C/C(O)=O)(=O)=O 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* 100009343 402 53176 166602 Lipid Phosphatidylcholine (PC) 2361 NAMED O=C(CCCCCCC/C=CC/C=CCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCC/C=CC/C=CC/C=CCC)=O 1,2-dilinolenoyl-digalactosylglycerol (18:3/18:3) 100009392 402 54892 207788 Lipid Galactosyl Glycerolipids 2985 NAMED [H][C@](COC(CCCCCCC/C=CC/C=CC/C=CCC)=O)(OC(CCCCCCC/C=CC/C=CC/C=CCC)=O)CO[C@H](O1)[C@H](O)[C@@H](O)[C@H]([C@H]1COC(O2)[C@H](O)[C@@H](O)[C@H]([C@H]2CO)O)O hexadecatrienoate (16:3n3) 100009393 209 57651 212701 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1552 NAMED KBGYPXOSNDMZRV-PDBXOOCHBB CC/C=CC/C=CC/C=CCCCCCC(O)=O hexadecadienoate (16:2n6) 100009394 209 57652 212703 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1567 NAMED WPJGPAAPSBVXNU-HZJYTTRNBL CCCCC/C=CC/C=CCCCCCC(O)=O palmitoleoylcarnitine (C16:1)* 100009406 402 53223 178791 Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 1886 NAMED JFAGPSOZZSTLRF-KHPPLWFEBO O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCC/C=CCCCCCC pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) 100009407 400 53224 178792 Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 1915 NAMED [O-]C(CC(C[N+](C)(C)C)OC(CCCCCC(O)=O)=O)=O 1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:2/18:3)* 100010872 402 54896 207798 Lipid Galactosyl Glycerolipids 2983 NAMED GKSHYDZIFVNLSS-DKWOYBOIBV O=C(CCCCCCC/C=C/C/C=C/CCCCC)OCC(OC(CCCCCCC/C=C/C/C=C/C/C=C/CC)=O)COC(C1O)OC(C(C1O)O)COC(C2O)OC(C(C2O)O)CO 1,2-dilinoleoyl-digalactosylglycerol (18:2/18:2)* 100010873 402 54897 207800 Lipid Galactosyl Glycerolipids 2980 NAMED MUUBILNSVLPLLL-WVZYQCMWBN O=C(CCCCCCC/C=C/C/C=C/CCCCC)OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(C1O)OC(C(C1O)O)COC(C2O)OC(C(C2O)O)CO 1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0/18:2)* 100010874 402 54887 207799 Lipid Galactosyl Glycerolipids 2972 NAMED QZXMUPATKGLZAP-XZBBILGWBU O=C(CCCCCCCCCCCCCCC)OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(C1O)OC(C(C1O)O)COC(C2O)OC(C(C2O)O)CO 1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:0/18:3) 100010875 402 54893 207792 Lipid Galactosyl Glycerolipids 2975 NAMED WVWINZZVFAFVMJ-ZPOBZWIOBD O=C(CCCCCCCCCCCCCCC)OCC(OC(CCCCCCC/C=C/C/C=C/C/C=C/CC)=O)COC(C1O)OC(C(C1O)O)COC(C2O)OC(C(C2O)O)CO 1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)* 100010877 402 54891 207801 Lipid Galactosyl Glycerolipids 2984 NAMED O[C@@H]([C@H](OC[C@@H](COC(CCCCCCC/C=CC/C=CC/C=CCC)=O)OC(CCCCCCC/C=CC/C=CC/C=CCC)=O)O[C@H](CO)[C@@H]1O)[C@H]1O 1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/18:3)* 100010878 402 54898 207802 Lipid Galactosyl Glycerolipids 2982 NAMED O[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@H](OC(CCCCCCC/C=CC/C=CC/C=CCC)=O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)O[C@@H]1CO 1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)* 100010879 402 54899 207803 Lipid Galactosyl Glycerolipids 2981 NAMED O[C@H]([C@H]1O)[C@H]([C@@H](CO)O[C@H]1OCC(COC(CCCCCCC/C=C/C/C=C/CCCCC)=O)OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)O 1-linoleoyl-digalactosylglycerol (18:2)* 100010887 209 62377 219518 Lipid Galactosyl Glycerolipids 2996 NAMED O[C@H]([C@@H]([C@H]1O)O)[C@@H](CO[C@H]([C@@H]([C@H]2O)O)O[C@H](CO)[C@@H]2O)O[C@H]1OCC(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O 1-palmitoyl-digalactosylglycerol (16:0)* 100010890 209 62374 219515 Lipid Galactosyl Glycerolipids 2994 NAMED O[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@H](O)COC(CCCCCCCCCCCCCCC)=O)O[C@@H]1CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1-palmitoyl-2-linoleoyl-galactosylglycerol (16:0/18:2)* 100010893 402 54901 207805 Lipid Galactosyl Glycerolipids 2973 NAMED CCCCC/C=CC/C=CCCCCCCCC(OC[C@@H](OC(CCCCCCCCCCCCCCC)=O)CO[C@H](O[C@@H]1CO)[C@H](O)[C@@H](O)[C@H]1O)=O 2'-O-methylcytidine 100010895 400 57554 211532 Nucleotide Pyrimidine Metabolism, Cytidine containing 4265 NAMED RFCQJGFZUQFYRF-ZOQUXTDFBZ O=C1N(C=CC(N)=N1)[C@@H]([C@H](OC)[C@@H]2O)O[C@@H]2CO 2'-O-methyluridine 100010896 209 57655 212709 Nucleotide Pyrimidine Metabolism, Uracil containing 4224 NAMED SXUXMRMBWZCMEN-ZOQUXTDFBL CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(NC2=O)=O)CO)O naringenin 7-glucuronide 100010898 209 54924 208318 Xenobiotics Food Component/Plant 4973 NAMED O=C1C2=C(O)C=C(OC3C(O)C(O)C(O)C(C(O)=O)O3)C=C2OC(C4=CC=C(O)C=C4)C1 gamma-glutamyl-alpha-lysine 100010901 400 55015 208464 Peptide Gamma-glutamyl Amino Acid 640 NAMED LNLLNTMHVMIMOG-YUMQZZPRBS O=C(N[C@@H](CCCCN)C(O)=O)CC[C@H](N)C(O)=O ferulylglycine (1) 100010912 209 54936 208340 Xenobiotics Food Component/Plant 4903 NAMED OC1=CC=C(C=C1OC)/C=C/C(NCC(O)=O)=O ferulylglycine (2) 100010913 209 54937 208342 Xenobiotics Food Component/Plant 4904 NAMED OC1=CC=C(/C=C/C(NCC(O)=O)=O)C=C1OC palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* 100010917 402 54942 208027 Lipid Diacylglycerol 2906 NAMED CCCCCCCC/C=CCCCCCCCC(O[C@@H](CO)COC(CCCCCCCCCCCCCCC)=O)=O oleoyl-oleoyl-glycerol (18:1/18:1) [2]* 100010919 402 54946 208031 Lipid Diacylglycerol 2925 NAMED OCC(OC(CCCCCCC/C=CCCCCCCCC)=O)COC(CCCCCCC/C=CCCCCCCCC)=O stearoyl-linoleoyl-glycerol (18:0/18:2) [2]* 100010921 402 54947 208032 Lipid Diacylglycerol 2921 NAMED CCCCCCCCCCCCCCCCCC(OCC(CO)OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)=O linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* 100010923 402 54956 208041 Lipid Diacylglycerol 2943 NAMED OC[C@](COC(CCCCCCC/C=CC/C=CCCCCC)=O)([H])OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]* 100010926 402 54963 208048 Lipid Diacylglycerol 2934 NAMED OC[C@](OC(CCCC/C=C/C/C=CC/C=CCCCCC)=O)(COC(CCCCCCC/C=CC/C=CCCCCC)=O)[H] linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]* 100010927 402 54964 208049 Lipid Diacylglycerol 2935 NAMED OC[C@](COC(CCCCCCC/C=CC/C=CCCCCC)=O)([H])OC(CCCC/C=C/C/C=CC/C=CCCCCC)=O linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]* 100010928 402 54949 208034 Lipid Diacylglycerol 2946 NAMED CCCCC/C=C/C/C=C/CCCCCCCC(OCC(OC(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)=O)CO)=O linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]* 100010929 402 54950 208035 Lipid Diacylglycerol 2947 NAMED CCCCC/C=C/C/C=C/CCCCCCCC(OCC(CO)OC(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)=O)=O linolenoyl-linolenoyl-glycerol (18:3/18:3) [1]* 100010932 402 54951 208036 Lipid Diacylglycerol 2936 NAMED OC[C@](OC(CCCC/C=CC/C=CC/C=CCCCCC)=O)(COC(CCCC/C=CC/C=CC/C=CCCCCC)=O)[H] linolenoyl-linolenoyl-glycerol (18:3/18:3) [2]* 100010933 402 54952 208037 Lipid Diacylglycerol 2937 NAMED OC[C@](OC(CCCC/C=CC/C=CC/C=CCCCCC)=O)(COC(CCCC/C=CC/C=CC/C=CCCCCC)=O)[H] palmitoyl-linolenoyl-glycerol (16:0/18:3) [2]* 100010939 402 54965 208050 Lipid Diacylglycerol 2909 NAMED CCCCCCCCCCCCCCCC(OCC(OC(CCCC/C=C/C/C=C/C/C=C/CCCCC)=O)CO)=O diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])* 100010940 402 54966 208051 Lipid Diacylglycerol 2890 NAMED CCCCCC/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* 100010941 402 54968 208053 Lipid Diacylglycerol 2932 NAMED CCCCC/C=C/C/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]* 100010942 402 54969 208054 Lipid Diacylglycerol 2933 NAMED CCCCC/C=C/C/C=C/CCCCCCCC(OCC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO)=O N-palmitoyl-sphingadienine (d18:2/16:0)* 100015609 402 57416 211068 Lipid Ceramides 3032 NAMED [H][C@](NC(CCCCCCCCCCCCCCC)=O)(CO)[C@@](O)([H])/C=C/CCCCCCCC/C=CCCC 2-hydroxybehenate 100015637 209 57663 212725 Lipid Fatty Acid, Monohydroxy 1975 NAMED RPGJJWLCCOPDAZ-UHFFFAOYAL CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O 2-hydroxynervonate* 100015638 209 61698 217999 Lipid Fatty Acid, Monohydroxy 1977 NAMED UFOOFOUFKSIFCD-KTKRTIGZBH OC(C(O)=O)CCCCCCCCCCCC/C=CCCCCCCCC N-(2-hydroxypalmitoyl)-sphingosine (d18:1/16:0(2OH)) 100015642 402 57697 213187 Lipid Ceramides 3024 NAMED YWZGQPJRQXHVQX-HOXYDHSRBV O[C@@H]([C@H](CO)NC(C(O)CCCCCCCCCCCCCC)=O)/C=C/CCCCCCCCCCCCC sphingadienine 100015643 402 57426 211079 Lipid Sphingolipid Synthesis 3003 NAMED KWDXKYNWAKMLKK-YQMRQDNGBF OC(/C=C/CCCCCCCC/C=CCCC)C(CO)N([H])[H] glycerophosphoserine* 100015666 400 57404 211020 Lipid Phospholipid Metabolism 2242 NAMED ZWZWYGMENQVNFU-AKGZTFGVBY OC([C@@H](N)COP(OCC(CO)O)(O)=O)=O hexadecasphingosine (d16:1)* 100015723 402 57428 211081 Lipid Sphingosines 3168 NAMED BTUSGZZCQZACPT-YYZTVXDQBI OC[C@H](N)[C@H](O)/C=C/CCCCCCCCCCC heptadecasphingosine (d17:1) 100015724 402 57427 211080 Lipid Sphingosines 3169 NAMED RBEJCQPPFCKTRZ-LHMZYYNSBN OC[C@H](N)[C@H](O)/C=C/CCCCCCCCCCCC ceramide (d18:1/14:0, d16:1/16:0)* 100015735 402 57432 211086 Lipid Ceramides 3048 NAMED OC(/C=C/CCCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCC)=O ceramide (d18:1/17:0, d17:1/18:0)* 100015737 402 57434 211088 Lipid Ceramides 3049 NAMED OC(/C=C/CCCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCCCCC)=O ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)* 100015755 402 57440 211094 Lipid Ceramides 3051 NAMED OC(/C=C/CCCCCCCCCCCCC)C(CO)NC(CCCCCCCCCCCCCCCCCCC)=O linoleoylcholine* 100015760 402 57463 211119 Lipid Fatty Acid Metabolism (Acyl Choline) 1949 NAMED C[N+](C)(C)C[CH-]OC(CCCCCCC/C=C/C/C=C/CCCCC)=O nisinate (24:6n3) 100015785 209 57810 213739 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1566 NAMED YHGJECVSSKXFCJ-KUBAVDMBBQ OC(CCCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O heneicosapentaenoate (21:5n3) 100015797 209 57658 212715 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1562 NAMED OQOCQFSPEWCSDO-JLNKQSITBZ OC(CCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O linolenoylcarnitine (C18:3)* 100015831 402 57511 211212 Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 1893 NAMED O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCC/C=CC/C=CC/C=CCC arachidoylcarnitine (C20)* 100015833 402 57513 211214 Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 1868 NAMED SVJLJQBGUITFLI-UHFFFAOYAV O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCCCCCCCCCCCCCC arachidonoylcarnitine (C20:4) 100015837 402 57518 211219 Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 1895 NAMED CCCCC/C=CC/C=CC/C=CC/C=CCCCC(OC(C[N+](C)(C)C)CC([O-])=O)=O eicosenoylcarnitine (C20:1)* 100015838 402 57519 211220 Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 1888 NAMED O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCCCC/C=C/CCCCCCCC palmitoleoyl ethanolamide* 100015862 402 57541 211242 Lipid Endocannabinoid 2192 NAMED WFRLANWAASSSFV-FPLPWBNLBN O=C(NCCO)CCCCCCC/C=CCCCCCC eicosanoylsphingosine (d20:1)* 100015870 402 57597 212149 Lipid Sphingosines 3170 NAMED CCCCCCCCCCCCCCC/C=C/C(O)C(N)CO N,N,N-trimethyl-5-aminovalerate 100015962 400 57687 213101 Amino Acid Lysine Metabolism 138 NAMED CDLVFVFTRQPQFU-UHFFFAOYAF C[N+](C)(C)CCCCC([O-])=O carotene diol (1) 100015966 402 57635 212257 Cofactors and Vitamins Vitamin A Metabolism 4432 NAMED CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1 carotene diol (2) 100015967 402 57636 212258 Cofactors and Vitamins Vitamin A Metabolism 4433 NAMED CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1 carotene diol (3) 100015968 402 57637 212259 Cofactors and Vitamins Vitamin A Metabolism 4434 NAMED CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1 (N(1) + N(8))-acetylspermidine 100016038 400 57814 213597 Amino Acid Polyamine Metabolism 550 NAMED CC(NCCCNCCCCN)=O 5-dodecenoylcarnitine (C12:1) 100016069 402 61769 218137 Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 1883 NAMED CCCCCC/C=CCCCC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O 2-hydroxyarachidate* 100019892 209 61700 218003 Lipid Fatty Acid, Monohydroxy 1974 NAMED CPLYLXYEVLGWFJ-UHFFFAOYAX CCCCCCCCCCCCCCCCCCC(O)C(O)=O 2-hydroxylignocerate* 100019894 305 61699 218001 Lipid Fatty Acid, Monohydroxy 1976 NAMED MSUOLNSQHLHDAS-UHFFFAOYAB OC(CCCCCCCCCCCCCCCCCCCCCC)C(O)=O 18-methylnonadecanoate (i20:0) 100019953 209 62781 220394 Lipid Fatty Acid, Branched 1654 NAMED UCDAVJCKGYOYNI-UHFFFAOYAP OC(CCCCCCCCCCCCCCCCC(C)C)=O lyxonate 100019968 305 61858 218556 Carbohydrate Pentose Metabolism 1290 NAMED OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=O dodecenedioate (C12:1-DC)* 100019972 209 61864 218581 Lipid Fatty Acid, Dicarboxylate 1689 NAMED OC(CCC/C=C/CCCCCC(O)=O)=O hexadecenedioate (C16:1-DC)* 100019975 209 61862 218579 Lipid Fatty Acid, Dicarboxylate 1697 NAMED O=C(O)CCCCCCCCCCCC/C=C/C(O)=O octadecenedioate (C18:1-DC) 100019978 209 61861 218578 Lipid Fatty Acid, Dicarboxylate 1700 NAMED O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O octadecadienedioate (C18:2-DC)* 100019982 209 61860 218580 Lipid Fatty Acid, Dicarboxylate 1701 NAMED O=C(O)CCCCCCCCCCCC/C=C/C=C/C(O)=O N-acetyl-2-aminooctanoate* 100020204 209 62059 218862 Lipid Fatty Acid, Amino 1757 NAMED OC(C(CCCCCC)N([H])C(C)=O)=O daidzein 7-O-glucuronide 100020206 209 62070 218879 Xenobiotics Food Component/Plant 4873 NAMED MMIBOZXVZLENRZ-ZFORQUDYBH O=C1c2c(OC=C1c3ccc(O)cc3)cc(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)cc2 genistein sulfate* 100020207 209 62061 218865 Xenobiotics Food Component/Plant 4875 NAMED O=C1C(C(O)=C2)=C(C=C2OS(=O)(O)=O)OC=C1C(C=C3)=CC=C3O glyco-beta-muricholate** 100020214 209 62066 218872 Lipid Primary Bile Acid Metabolism 3470 NAMED CC(C1CCC2C3[C@H]([C@H]([C@@]4(C[C@@H](CC[C@@]4(C3CC[C@]12C)C)O)[H])O)O)CCC(NCC(O)=O)=O genistein glucuronide* 100020216 209 62063 218867 Xenobiotics Food Component/Plant 4692 NAMED O=C1C(C(O)=C2)=C(C=C2OC3OC(C(O)=O)C(O)C(O)C3O)OC=C1C(C=C4)=CC=C4O N,N,N-trimethyl-alanylproline betaine (TMAP) 100020217 400 62947 220818 Amino Acid Urea cycle; Arginine and Proline Metabolism 519 NAMED O=C(C([N+](C)(C)C)C)N1CCCC1C([O-])=O 3-formylindole 100020219 400 62863 220648 Xenobiotics Food Component/Plant 4786 NAMED OLNJUISKUQQNIM-UHFFFAOYAL O=CC1=CNC2=CC=CC=C12 diacetylspermidine* 100020242 400 62105 218951 Amino Acid Polyamine Metabolism 549 NAMED SKQLBVJMDVTJMX-UHFFFAOYAM CC(N(C(C)=O)CCCCNCCCN)=O resveratrol sulfate (1)* 100020245 209 62108 218955 Xenobiotics Food Component/Plant 5196 NAMED OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(O)=O)C=C2)=C1 dihydroferulic acid sulfate 100020272 209 62857 220633 Xenobiotics Food Component/Plant 4881 NAMED UMCDODPBPQMWQP-UHFFFAOYAJ COC1=C(OS(=O)(O)=O)C=CC(CCC(O)=O)=C1 tetradecadienoate (14:2)* 100020343 209 62850 220619 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1551 NAMED HXHZGHRLVRFQDR-HZJYTTRNBB OC(CCC/C=CC/C=CCCCCC)=O 3-amino-2-piperidone 100020361 400 62853 220624 Amino Acid Urea cycle; Arginine and Proline Metabolism 489 NAMED YCCMTCQQDULIFE-UHFFFAOYAX NC1CCCNC1=O N,N-dimethylalanine 100020371 400 63151 221884 Amino Acid Alanine and Aspartate Metabolism 33 NAMED QCYOIFVBYZNUNW-BYPYZUCNBG C[C@@](C(O)=O)(N(C)C)[H] 3-indoleglyoxylic acid 100020372 209 63583 222852 Xenobiotics Food Component/Plant 5215 NAMED DWLVFWDCSFTDOD-UHFFFAOYAW OC(C(C1=CNC2=C1C=CC=C2)=O)=O 2-hydroxysebacate 100020378 209 63357 222415 Lipid Fatty Acid, Dicarboxylate 1710 NAMED LPIOYESQKJFWPQ-UHFFFAOYAM OC(C(O)=O)CCCCCCCC(O)=O ascorbic acid 3-sulfate* 100020409 305 63687 223113 Cofactors and Vitamins Ascorbate and Aldarate Metabolism 4350 NAMED FBFZPSQPKNIVMT-ZAFYKAAXBA O=C1O[C@@]([C@@H](O)CO)([H])C(OS(=O)(O)=O)=C1O dodecadienoate (12:2)* 100020478 209 62276 219247 Lipid Fatty Acid, Dicarboxylate 1690 NAMED CCCCC/C=CC/C=CCC(O)=O N-acetyl-isoputreanine 100020487 400 62309 219289 Amino Acid Polyamine Metabolism 544 NAMED O=C(C)NCCCNCCCC(O)=O N-acetylhomocitrulline 100020513 400 62707 220221 Amino Acid Urea cycle; Arginine and Proline Metabolism 525 NAMED OC([C@H](CCCCNC(N)=O)NC(C)=O)=O heptadecatrienoate (17:3)* 100020715 209 62383 219530 Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1553 NAMED O=C(CCCCCC/C=CC/C=CC/C=CCC)O 1-heptadecenoylglycerol (17:1)* 100020769 209 62449 219679 Lipid Monoacylglycerol 2878 NAMED CCCCCC/C=CCCCCCCCCC(OCC(O)CO)=O 2,6-dihydroxybenzoic acid 100020837 209 63042 221621 Xenobiotics Drug - Topical Agents 5962 NAMED AKEUNCKRJATALU-UHFFFAOYAG OC(C1=C(O)C=CC=C1O)=O linolenoyl ethanolamide 100020840 402 62746 220299 Lipid Endocannabinoid 2184 NAMED HBJXRRXWHSHZPU-PDBXOOCHBI O=C(CCCCCCC/C=CC/C=CC/C=CCC)N([H])CCO N,N-dimethyl-5-aminovalerate 100020842 400 62819 220461 Amino Acid Lysine Metabolism 137 NAMED CN(C)CCCCC(O)=O tauroursodeoxycholic acid sulfate (2) 100020845 209 62785 220400 Lipid Secondary Bile Acid Metabolism 3549 NAMED [H][C@@]12[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])C[C@H](O)[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(NCCS(=O)(O)=O)=O)[C@@]4(C)CC2 12-ketolithocholate 100020859 209 63118 221780 Lipid Secondary Bile Acid Metabolism 3497 NAMED CVNYHSDFZXHMMJ-VPUMZWJWBF O=C1[C@@]([C@]([C@H](C)CCC(O)=O)([H])CC2)(C)[C@]2([H])[C@@]3([H])[C@@](C1)([H])[C@](CC[C@H]4O)(C)[C@](C4)([H])CC3 3-dehydrodeoxycholate 100020860 209 63119 221781 Lipid Secondary Bile Acid Metabolism 3486 NAMED WMUMZOAFCDOTRW-OVEHVULHBW O[C@@H]1[C@@]([C@]([C@H](C)CCC(O)=O)([H])CC2)(C)[C@]2([H])[C@@]3([H])[C@@](C1)([H])[C@](CCC4=O)(C)[C@](C4)([H])CC3 dimethylguanidino valeric acid (DMGV)* 100020866 400 62783 220397 Amino Acid Urea cycle; Arginine and Proline Metabolism 526 NAMED O=C(O)C(CCCNC(N(C)C)=N)=O methylthioadenosine sulfoxide 100020878 400 62801 220421 Nucleotide Purine Metabolism, Adenine containing 4171 NAMED WXOJULRVRHWMGT-JLQSGANNBY O[C@H]([C@@H](CS(C)=O)O[C@H]1N2C3=NC=NC(N([H])[H])=C3N=C2)[C@H]1O 3-hydroxy-2-methylpyridine sulfate 100020975 209 63227 222084 Xenobiotics Chemical 6255 NAMED CC1=NC=CC=C1OS(=O)(O)=O cyclo(pro-sulfo-tyr)* 100020992 209 62840 220604 Peptide Dipeptide 782 NAMED O=C1C(CC2=CC=C(OS(O)(=O)=O)C=C2)NC(C3N1CCC3)=O cyclo(his-pro) (D,L)* 100020993 209 62841 220605 Peptide Dipeptide 751 NAMED O=C1N[C@@H](CC2=CNC=N2)C(N3CCC[C@]13[H])=O hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))** 100021000 402 62851 220620 Lipid Sphingomyelins 3105 NAMED CCCCCCCCCCCCCCC(O)C(N[C@@H](COP([O-])(OCC[N+](C)(C)C)=O)[C@@H](/C=C/CCCCCCCCCCCCC)O)=O glycitein glucuronide (2)* 100021011 209 63735 223268 Xenobiotics Food Component/Plant 4925 NAMED OC1=C(OC)C=C(C2=C1)C(C(C3=CC=C(OC4OC(C(O)=O)C(O)C(O)C4O)C=C3)=CO2)=O lactobacillic acid 100021065 209 63048 221638 Xenobiotics Bacterial/Fungal 5298 NAMED IJKRDVKGCQRKBI-UHFFFAOYAB CCCCCCC1CC1CCCCCCCCCC(O)=O vitamin D3 sulfate 100021071 305 64558 238799 Cofactors and Vitamins Vitamin D Metabolism 4457 NAMED O=S(O)(OC1C/C(C(CC1)=C)=C/C=C2[C@@]3([H])[C@@](CCC/2)(C)[C@]([C@H](C)CCCC(C)C)([H])CC3)=O glycitein sulfate (1) 100021091 209 62886 220737 Xenobiotics Food Component/Plant 4926 NAMED COC1=C(O)C=C2C(C(C(C3=CC=C(OS(O)(=O)=O)C=C3)=CO2)=O)=C1 glycitein sulfate (2) 100021092 209 62887 220738 Xenobiotics Food Component/Plant 4927 NAMED COC1=C(O)C=C2C(C(C(C3=CC=C(OS(O)(=O)=O)C=C3)=CO2)=O)=C1 cyclo(pro-hydroxypro)* 100021102 400 62920 220776 Peptide Dipeptide 776 NAMED O=C1N2C(CC(O)C2)C(N3C1CCC3)=O eicosenedioate (C20:1-DC)* 100021105 209 62923 220779 Lipid Fatty Acid, Dicarboxylate 1704 NAMED OC(CCCCCCCCC/C=CCCCCCCCC(O)=O)=O N-carboxymethylalanine 100021194 400 63155 221896 Xenobiotics Food Component/Plant 5210 NAMED XYUPSBLFPTWJLC-UHFFFAOYAM OC(C(C)N([H])CC(O)=O)=O carboxymethylproline 100021196 400 64578 238259 Amino Acid Urea cycle; Arginine and Proline Metabolism 507 NAMED ZCIXWIPMALYWJT-UHFFFAOYAV O=C(O)CN1C(C(O)=O)CCC1 stigmastadienone 100021199 402 63060 221677 Lipid Sterol 3224 NAMED MKGZDUKUQPPHFM-LPJPOILFBQ O=C1CC[C@]2(C)[C@]3([H])[C@](CCC2=C1)([H])[C@@]4([H])[C@@](CC3)(C)[C@]([C@@H](/C=C/[C@@H](CC)C(C)C)C)([H])CC4 4-vinylguaiacol glucuronide 100021209 209 63843 223411 Xenobiotics Food Component/Plant 5220 NAMED COC1=C(C=CC(C=C)=C1)O[C@](O[C@](C(O)=O)([C@@](O)([C@@]2(O)[H])[H])[H])([C@@]2(O)[H])[H] succinoyltaurine 100021220 305 63678 223092 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 476 NAMED OC(CCC(NCCS(=O)(O)=O)=O)=O hexanoyltaurine 100021223 209 63224 222081 Lipid Endocannabinoid 2181 NAMED ADFXUGRCALOSKU-UHFFFAOYAY CCCCCC(NCCS(=O)(O)=O)=O dehydrophytosphingosine* 100021236 402 63037 221209 Lipid Sphingolipid Synthesis 3005 NAMED CQKNELOTFUSOTP-HMTIOLNVBF OC[C@@](N)([H])[C@@](O)([H])[C@]([H])(O)CCC/C=C/CCCCCCCCC 3,5-dihydroxyphenylpropionate 100021256 305 63342 222384 Xenobiotics Benzoate Metabolism 4577 NAMED ITPFIKQWNDGDLG-UHFFFAOYAE Oc1cc(CCC(O)=O)cc(O)c1 leucylhydroxyproline* 100021261 400 63052 221645 Peptide Dipeptide Derivative 653 NAMED NC(CC(C)C)C(N1C(C(O)=O)CC(O)C1)=O isoleucylhydroxyproline* 100021262 400 63051 221644 Peptide Dipeptide Derivative 652 NAMED IFZSZULHIWFRSB-UHFFFAOYAJ NC(C(C)CC)C(N1C(C(O)=O)CC(O)C1)=O 5-hydroxypicolinic acid 100021277 400 63160 221912 Amino Acid Tryptophan Metabolism 285 NAMED CGRRUFNHHQCLDZ-UHFFFAOYAS Oc1ccc(C(O)=O)nc1 apigenin sulfate (1) 100021290 209 63079 221720 Xenobiotics Food Component/Plant 4737 NAMED OC1=CC(O)=C2C(OC(C3=CC=C(OS(=O)(O)=O)C=C3)=CC2=O)=C1 (S)-a-amino-omega-caprolactam 100021329 400 63339 222374 Xenobiotics Food Component/Plant 5211 NAMED BOWUOGIPSRVRSJ-RXMQYKEDBD O=C1NCCCC[C@H]1N luteolin sulfate 100021338 209 64044 233189 Xenobiotics Food Component/Plant 4742 NAMED MCJCSFGCQMESFL-UHFFFAOYAJ O=C1C2=C(C=C(C=C2OC(C3=CC(O)=C(C=C3)OS(=O)(O)=O)=C1)O)O vanillic acid glycine 100021363 209 63853 223434 Xenobiotics Food Component/Plant 5219 NAMED LOODYTDRRBLQNH-UHFFFAOYAZ OC1=CC=C(C=C1OC)C(NCC(O)=O)=O 2-hydroxy-4-(methylthio)butanoic acid 100021372 305 63739 223275 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 449 NAMED CSCCC(O)C(O)=O branched chain 14:0 dicarboxylic acid** 100021374 209 63191 221986 Lipid Fatty Acid, Dicarboxylate 1694 NAMED CCCCCC(CCCC(O)=O)CCCC(O)=O apigenin glucuronide (2) 100021462 209 63245 222120 Xenobiotics Food Component/Plant 4739 NAMED OC1=CC(O)=C2C(OC(C3=CC=C(OC4OC(C(O)=O)C(O)C(O)C4O)C=C3)=CC2=O)=C1 pentose acid* 100021467 305 63264 222194 Partially Characterized Molecules Partially Characterized Molecules 6424 NAMED N-butyryl-phenylalanine 100021469 209 63406 222537 Amino Acid Phenylalanine Metabolism 144 NAMED POWFRKKVHBUFNI-UHFFFAOYAV CCCC(NC(CC1=CC=CC=C1)C(O)=O)=O N-succinyl-phenylalanine 100021472 209 63855 223466 Amino Acid Phenylalanine Metabolism 143 NAMED CWAGPBPLOYGROC-UHFFFAOYAI OC(CCC(NC(CC1=CC=CC=C1)C(O)=O)=O)=O N-butyryl-leucine 100021474 209 63415 222551 Amino Acid Leucine, Isoleucine and Valine Metabolism 337 NAMED QRHYCLBYHIKSTA-UHFFFAOYAB CCCC(NC(CC(C)C)C(O)=O)=O 1-methyl-5-imidazolelactate 100021478 400 64596 238817 Amino Acid Histidine Metabolism 93 NAMED MXETUSMIYKMMAT-UHFFFAOYAG CN1C=NC=C1CC(O)C(O)=O feruloylquinate (1) 100021485 209 63399 222498 Xenobiotics Food Component/Plant 4907 NAMED O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O feruloylquinate (2) 100021486 209 63400 222499 Xenobiotics Food Component/Plant 4908 NAMED O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O feruloylquinate (3) 100021487 209 63401 222500 Xenobiotics Food Component/Plant 4909 NAMED O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O feruloylquinate (4) 100021488 209 63402 222501 Xenobiotics Food Component/Plant 4910 NAMED O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O feruloylquinate (5) 100021489 209 63403 222502 Xenobiotics Food Component/Plant 4911 NAMED O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O N-carbamoylputrescine 100021503 400 63854 223435 Amino Acid Polyamine Metabolism 542 NAMED YANFYYGANIYHGI-UHFFFAOYAJ O=C(N)NCCCCN N1,N10-dicoumaroylspermidine 100021504 400 63856 223471 Xenobiotics Food Component/Plant 4877 NAMED QYBCBMVQSCJMSA-VOMDNODZBT O=C(NCCCCNCCCNC(/C=C/C1=CC=C(O)C=C1)=O)/C=C/C2=CC=C(O)C=C2 S-carboxyethylcysteine 100021530 400 64177 236998 Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 460 NAMED CAMXXPUSAROUCX-BYPYZUCNBD SC[C@@H](C(O)=O)NCCC(O)=O N,N-dimethylvaline 100021536 400 63728 223249 Amino Acid Leucine, Isoleucine and Valine Metabolism 433 NAMED APGLTERDKORUHK-LURJTMIEBR CC([C@H](N(C)C)C(O)=O)C 25-hydroxycholesterol sulfate 100021568 209 64194 236758 Lipid Sterol 3203 NAMED PIUZYOCNZPYXOA-UHFFFAOYAV CC(C1CCC2C1(C)CCC3C2CC=C4C3(C)CCC(OS(=O)(O)=O)C4)CCCC(C)(O)C chenodeoxycholic acid sulfate (1) 100021650 209 63607 222931 Lipid Primary Bile Acid Metabolism 3458 NAMED O[C@H]1[C@]2([H])[C@@](CC[C@@]3(C)[C@@]2([H])CC[C@]3([H])[C@H](C)CCC(O)=O)([H])[C@@]4(C)CC[C@@H](OS(=O)(O)=O)C[C@@]4([H])C1 chenodeoxycholic acid sulfate (3) 100021652 209 63609 222933 Lipid Primary Bile Acid Metabolism 3460 NAMED O[C@H]1[C@]2([H])[C@@](CC[C@@]3(C)[C@@]2([H])CC[C@]3([H])[C@H](C)CCC(O)=O)([H])[C@@]4(C)CC[C@@H](OS(=O)(O)=O)C[C@@]4([H])C1 val-val-ala 100021656 209 64508 238515 Peptide Polypeptide 1133 NAMED IWADHXDXSQONEL-UHFFFAOYAO O=C(NC(C(C)C)C(NC(C)C(O)=O)=O)C(C(C)C)N sakuranetin 100021848 209 64273 236840 Xenobiotics Food Component/Plant 5191 NAMED O=C1CC(C2=CC=C(O)C=C2)OC3=CC(OC)=CC(O)=C13 butyrylputrescine/isobutyrylputrescine 100021922 400 64281 236106 Amino Acid Polyamine Metabolism 540 NAMED NCCCCNC(CCC)=O Flavone derivative C26H28O14 (1)* 100021924 209 64285 236110 Partially Characterized Molecules Partially Characterized Molecules 6437 NAMED Flavone derivative C26H28O14 (2)* 100021925 209 64286 236111 Partially Characterized Molecules Partially Characterized Molecules 6438 NAMED Flavone derivative C26H28O14 (4)* 100021927 209 64288 236126 Partially Characterized Molecules Partially Characterized Molecules 6440 NAMED Flavone derivative C26H28O14 (5)* 100021928 209 64292 236130 Partially Characterized Molecules Partially Characterized Molecules 6441 NAMED Flavone derivative C26H28O14 (6)* 100021929 209 64290 236128 Partially Characterized Molecules Partially Characterized Molecules 6442 NAMED Flavone derivative C26H28O14 (7)* 100021930 209 64291 236129 Partially Characterized Molecules Partially Characterized Molecules 6443 NAMED bilirubin degradation product, C17H18N2O4 (1)** 100022005 209 64409 237542 Partially Characterized Molecules Partially Characterized Molecules 6446 NAMED bilirubin degradation product, C17H18N2O4 (2)** 100022006 209 64407 237539 Partially Characterized Molecules Partially Characterized Molecules 6447 NAMED bilirubin degradation product, C17H18N2O4 (3)** 100022007 209 64408 237541 Partially Characterized Molecules Partially Characterized Molecules 6448 NAMED bilirubin degradation product, C17H20N2O5 (1)** 100022008 209 64405 237535 Partially Characterized Molecules Partially Characterized Molecules 6449 NAMED bilirubin degradation product, C17H20N2O5 (2)** 100022009 209 64406 237537 Partially Characterized Molecules Partially Characterized Molecules 6450 NAMED bilirubin degradation product, C16H18N2O5 (4)** 100022015 209 64415 237569 Partially Characterized Molecules Partially Characterized Molecules 6452 NAMED N,N-dimethyl-pro-pro 100022041 400 64571 238237 Peptide Modified Peptides 1219 NAMED O=C(N1CCCC1C([O-])=O)C2CCC[N+]2(C)C oxindolylalanine 100022120 400 64568 238235 Amino Acid Tryptophan Metabolism 263 NAMED OC(C(N)(C)N(C1=C(C2)C=CC=C1)C2=O)=O X-11979 999911979 209 47508 149008 UNNAMED X-12007 999912007 209 46610 146372 UNNAMED X-12096 999912096 400 47686 157559 UNNAMED X-12097 999912097 400 47685 157558 UNNAMED X-12100 999912100 400 47687 157560 UNNAMED X-12101 999912101 400 47642 157543 UNNAMED X-12117 999912117 400 47695 157567 UNNAMED X-12221 999912221 209 47911 150059 UNNAMED X-12267 999912267 209 47916 150066 UNNAMED X-12379 999912379 209 46996 148249 UNNAMED X-12407 999912407 209 46615 146377 UNNAMED X-12410 999912410 209 47921 150074 UNNAMED X-12411 999912411 209 46616 146378 UNNAMED X-12462 999912462 400 46620 157261 UNNAMED X-12680 999912680 400 47437 157418 UNNAMED X-12701 999912701 209 46962 148215 UNNAMED X-12714 999912714 209 46318 144553 UNNAMED X-12721 999912721 209 47934 150092 UNNAMED X-12730 999912730 209 47937 150100 UNNAMED X-12731 999912731 209 47938 150102 UNNAMED X-12738 999912738 209 47940 150105 UNNAMED X-12828 999912828 209 47947 150128 UNNAMED X-13007 999913007 209 47203 148680 UNNAMED X-13507 999913507 400 47439 157420 UNNAMED X-13553 999913553 209 47959 150152 UNNAMED X-13695 999913695 209 47962 150157 UNNAMED X-13698 999913698 209 49783 161655 UNNAMED X-13723 999913723 209 47965 150161 UNNAMED X-13846 999913846 209 47978 150178 UNNAMED X-14056 999914056 400 46632 157266 UNNAMED X-14254 999914254 209 47223 148700 UNNAMED X-14263 999914263 209 47224 148701 UNNAMED X-14351 999914351 209 47229 148706 UNNAMED X-14383 999914383 209 47230 148707 UNNAMED X-14389 999914389 209 47232 148709 UNNAMED X-14392 999914392 209 47233 148710 UNNAMED X-14454 999914454 209 47239 148716 UNNAMED X-14502 999914502 209 47247 148724 UNNAMED X-14904 999914904 209 47204 148681 UNNAMED X-14910 999914910 209 47256 148733 UNNAMED X-15245 999915245 209 46661 146603 UNNAMED X-15503 999915503 209 46977 148230 UNNAMED X-15853 999915853 209 47266 148743 UNNAMED X-15854 999915854 209 47267 148744 UNNAMED X-15956 999915956 209 47268 148745 UNNAMED X-16391 999916391 209 47277 148754 UNNAMED X-17010 999917010 209 47993 150197 UNNAMED X-17162 999917162 402 47806 160173 UNNAMED X-17438 999917438 209 46705 146667 UNNAMED X-17740 999917740 209 47282 148759 UNNAMED X-17749 999917749 209 47283 148760 UNNAMED X-17799 999917799 209 47284 148761 UNNAMED X-17812 999917812 209 48128 150611 UNNAMED X-17842 999917842 209 47296 148773 UNNAMED X-17843 999917843 209 47297 148774 UNNAMED X-17852 999917852 209 47298 148775 UNNAMED X-17855 999917855 209 47299 148776 UNNAMED X-17877 999917877 209 47307 148784 UNNAMED X-17960 999917960 209 47320 148797 UNNAMED X-17969 999917969 209 47323 148800 UNNAMED X-18059 999918059 209 48039 150245 UNNAMED X-18345 999918345 209 47342 148819 UNNAMED X-18347 999918347 209 47343 148820 UNNAMED X-18349 999918349 209 47344 148821 UNNAMED X-18410 999918410 209 47346 148823 UNNAMED X-18887 999918887 209 47301 148778 UNNAMED X-19197 999919197 209 47351 148828 UNNAMED X-19452 999919452 209 47356 148833 UNNAMED X-19746 999919746 209 47357 148834 UNNAMED X-19751 999919751 209 47358 148835 UNNAMED X-19763 999919763 209 47359 148836 UNNAMED X-19919 999919919 209 47369 148846 UNNAMED X-19921 999919921 209 47371 148848 UNNAMED X-19924 999919924 209 47374 148851 UNNAMED X-19929 999919929 209 47378 148855 UNNAMED X-19931 999919931 209 47380 148857 UNNAMED X-19940 999919940 209 47387 148864 UNNAMED X-20100 999920100 209 47197 148675 UNNAMED X-20172 999920172 209 47196 148673 UNNAMED X-20512 999920512 209 54689 180903 UNNAMED X-20768 999920768 209 47178 148655 UNNAMED X-21283 999921283 400 46285 157146 UNNAMED X-21351 999921351 209 46396 145479 UNNAMED X-21353 999921353 209 46398 145481 UNNAMED X-21470 999921470 209 46515 145602 UNNAMED X-21788 999921788 209 46964 148217 UNNAMED X-21796 999921796 209 46972 148225 UNNAMED X-21838 999921838 209 47015 148268 UNNAMED X-21959 999921959 209 47205 148682 UNNAMED X-22030 999922030 209 47276 148753 UNNAMED X-22062 999922062 209 47308 148785 UNNAMED X-22085 999922085 209 47331 148808 UNNAMED X-22142 999922142 209 47388 148865 UNNAMED X-22162 999922162 400 47417 157401 UNNAMED X-22812 999922812 209 48129 150612 UNNAMED X-23060 999923060 209 48602 219708 UNNAMED X-23238 999923238 209 48934 160529 UNNAMED X-23240 999923240 209 48936 160531 UNNAMED X-23247 999923247 209 48943 160538 UNNAMED X-23261 999923261 209 48957 160552 UNNAMED X-23267 999923267 209 48963 160558 UNNAMED X-23277 999923277 209 48973 160568 UNNAMED X-23328 999923328 209 49028 160642 UNNAMED X-23337 999923337 209 49037 160652 UNNAMED X-23338 999923338 209 49038 160653 UNNAMED X-23438 999923438 209 49298 160932 UNNAMED X-23456 999923456 209 49316 160950 UNNAMED X-23462 999923462 209 49322 160956 UNNAMED X-23469 999923469 209 49329 160963 UNNAMED X-23470 999923470 209 49330 160964 UNNAMED X-23475 999923475 209 49335 160969 UNNAMED X-23476 999923476 209 49336 160970 UNNAMED X-23481 999923481 209 49341 160975 UNNAMED X-23482 999923482 209 49342 160976 UNNAMED X-23511 999923511 209 49387 161047 UNNAMED X-23536 999923536 209 49412 161073 UNNAMED X-23556 999923556 209 49432 161093 UNNAMED X-23557 999923557 209 49433 161094 UNNAMED X-23587 999923587 400 49463 161125 UNNAMED X-23593 999923593 400 49469 161131 UNNAMED X-23644 999923644 400 49521 161202 UNNAMED X-23647 999923647 400 49524 161205 UNNAMED X-23648 999923648 400 49525 161206 UNNAMED X-23662 999923662 400 49539 161220 UNNAMED X-23732 999923732 400 49630 161448 UNNAMED X-23737 999923737 400 49635 161453 UNNAMED X-23739 999923739 400 49637 161456 UNNAMED X-23748 999923748 400 49646 161465 UNNAMED X-23752 999923752 402 49650 161470 UNNAMED X-23753 999923753 402 49651 161471 UNNAMED X-23764 999923764 402 49662 161483 UNNAMED X-23767 999923767 402 49665 161486 UNNAMED X-23775 999923775 400 49674 161526 UNNAMED X-23782 999923782 402 49681 161533 UNNAMED X-23899 999923899 209 49807 161745 UNNAMED X-23906 999923906 209 49814 161748 UNNAMED X-23911 999923911 209 49819 161753 UNNAMED X-23942 999923942 209 49851 161797 UNNAMED X-24027 999924027 402 52056 164000 UNNAMED X-24089 999924089 209 52118 164062 UNNAMED X-24137 999924137 209 52166 164110 UNNAMED X-24139 999924139 209 52168 164112 UNNAMED X-24164 999924164 209 52193 164137 UNNAMED X-24168 999924168 209 52197 164141 UNNAMED X-24231 999924231 400 52268 164289 UNNAMED X-24359 999924359 209 52555 165282 UNNAMED X-24425 999924425 400 52655 165410 UNNAMED X-24431 999924431 400 52661 165416 UNNAMED X-24453 999924453 400 52770 165605 UNNAMED X-24456 999924456 400 52773 165608 UNNAMED X-24474 999924474 400 52791 165630 UNNAMED X-24545 999924545 209 52866 165712 UNNAMED X-24609 999924609 209 53024 165966 UNNAMED X-24626 999924626 209 53053 166440 UNNAMED X-24628 999924628 209 53055 166442 UNNAMED X-24636 999924636 209 53064 166451 UNNAMED X-24637 999924637 209 53065 166452 UNNAMED X-24639 999924639 209 53067 166454 UNNAMED X-24642 999924642 209 53070 166457 UNNAMED X-24650 999924650 209 53078 166465 UNNAMED X-24653 999924653 209 53081 166468 UNNAMED X-24658 999924658 209 53086 166473 UNNAMED X-24659 999924659 209 53087 166474 UNNAMED X-24663 999924663 209 53091 166478 UNNAMED X-24664 999924664 209 53092 166479 UNNAMED X-24665 999924665 209 53093 166480 UNNAMED X-24667 999924667 209 53095 166482 UNNAMED X-24668 999924668 209 53096 166483 UNNAMED X-24669 999924669 209 53097 166484 UNNAMED X-24670 999924670 209 53098 166485 UNNAMED X-24672 999924672 209 53100 166487 UNNAMED X-24674 999924674 209 53102 166489 UNNAMED X-24675 999924675 209 53103 166490 UNNAMED X-24677 999924677 400 53105 166492 UNNAMED X-24680 999924680 400 53108 166495 UNNAMED X-24683 999924683 400 53111 166498 UNNAMED X-24688 999924688 400 53116 166503 UNNAMED X-24690 999924690 400 53118 166505 UNNAMED X-24697 999924697 400 53125 166512 UNNAMED X-24704 999924704 209 53132 166519 UNNAMED X-24707 999924707 209 53135 166522 UNNAMED X-24710 999924710 209 53138 166525 UNNAMED X-24712 999924712 209 53140 166527 UNNAMED X-24713 999924713 209 53141 166528 UNNAMED X-24715 999924715 209 53143 166530 UNNAMED X-24720 999924720 400 53148 166535 UNNAMED X-24729 999924729 400 53158 166545 UNNAMED X-24730 999924730 400 53159 166546 UNNAMED X-24753 999924753 400 54687 180901 UNNAMED X-24842 999924842 209 54870 207757 UNNAMED X-24853 999924853 209 54881 207768 UNNAMED X-24854 999924854 209 54882 207769 UNNAMED X-24973 999924973 400 57813 213596 UNNAMED X-24989 999924989 209 57858 214073 UNNAMED X-24996 999924996 209 61518 217746 UNNAMED X-25009 999925009 209 61531 217786 UNNAMED X-25010 999925010 209 61532 217787 UNNAMED X-25011 999925011 209 61575 217840 UNNAMED X-25012 999925012 209 61576 217841 UNNAMED X-25037 999925037 400 61601 217866 UNNAMED X-25038 999925038 400 61602 217867 UNNAMED X-25041 999925041 209 61605 217870 UNNAMED X-25053 999925053 209 61617 217882 UNNAMED X-25057 999925057 209 61621 217886 UNNAMED X-25076 999925076 209 61640 217905 UNNAMED X-25083 999925083 209 61647 217912 UNNAMED X-25091 999925091 209 61655 217920 UNNAMED X-25109 999925109 400 61682 217977 UNNAMED X-25111 999925111 400 61684 217979 UNNAMED X-25212 999925212 402 62393 219540 UNNAMED X-25247 999925247 209 62464 219705 UNNAMED X-25326 999925326 209 62619 220118 UNNAMED X-25343 999925343 400 62636 220135 UNNAMED X-25355 999925355 209 62648 220148 UNNAMED X-25357 999925357 209 62650 220150 UNNAMED X-25367 999925367 209 62660 220160 UNNAMED X-25433 999925433 209 62749 220316 UNNAMED X-25476 999925476 209 62900 220752 UNNAMED X-25483 999925483 209 62907 220759 UNNAMED X-25485 999925485 209 62909 220761 UNNAMED X-25487 999925487 209 62911 220763 UNNAMED X-25489 999925489 209 62913 220765 UNNAMED X-25490 999925490 209 62914 220766 UNNAMED X-25492 999925492 400 62926 220782 UNNAMED X-25493 999925493 400 62927 220783 UNNAMED X-25502 999925502 209 62936 220804 UNNAMED X-25519 999925519 400 62963 220852 UNNAMED X-25520 999925520 400 62964 220853 UNNAMED X-25521 999925521 400 62965 220854 UNNAMED X-25522 999925522 400 62966 220855 UNNAMED X-25532 999925532 209 63031 221203 UNNAMED X-25533 999925533 209 63032 221204 UNNAMED X-25534 999925534 209 63033 221205 UNNAMED X-25563 999925563 400 63098 221739 UNNAMED X-25564 999925564 209 63099 221740 UNNAMED X-25688 999925688 209 63457 222653 UNNAMED X-25701 999925701 209 63470 222666 UNNAMED X-25709 999925709 209 63478 222674 UNNAMED X-25710 999925710 209 63479 222675 UNNAMED X-25716 999925716 209 63485 222681 UNNAMED X-25737 999925737 209 63506 222702 UNNAMED X-25771 999925771 209 63540 222737 UNNAMED X-25810 999925810 400 63592 222878 UNNAMED X-25819 999925819 209 63625 222973 UNNAMED X-25823 999925823 209 63629 222977 UNNAMED X-25830 999925830 400 63636 222984 UNNAMED X-25831 999925831 400 63637 222985 UNNAMED X-25836 999925836 400 63642 223009 UNNAMED X-25838 999925838 209 63704 223207 UNNAMED X-25854 999925854 400 63720 223223 UNNAMED X-25858 999925858 209 63746 223291 UNNAMED X-25881 999925881 400 63781 223339 UNNAMED X-25882 999925882 400 63782 223340 UNNAMED X-25941 999925941 209 63892 223699 UNNAMED X-25947 999925947 209 63898 223705 UNNAMED X-25948 999925948 400 63899 223706 UNNAMED X-25949 999925949 400 63900 223726 UNNAMED X-25950 999925950 400 63901 223727 UNNAMED X-25953 999925953 400 63904 223730 UNNAMED X-25955 999925955 400 63906 223732 UNNAMED X-25957 999925957 400 63908 223734 UNNAMED X-25958 999925958 400 63909 223735 UNNAMED X-26035 999926035 400 64248 235746 UNNAMED X-26097 999926097 400 64372 237426 UNNAMED X-26101 999926101 209 64376 237449 UNNAMED