COMPOUND SUPERPATHWAY SUBPATHWAY PLATFORM KEGG S1 S2 S3 S4 S4_1 S5 S6 S7 S7_1 S8 S9 S10 S11 S12 S12_1 S13 S14 S15 S16 S17 S18 S19 S19_1 S20 S21 S21_1 S22 S23 S23_1 S24 S25 S25_1 S26 S27 S28 S28_1 S29 S30 S31 S32 S33 S34 S35 S36 S37 S38 S39 S40 S41 S42 S43 S44 S45 S46 S47 S48 S49 S50 S51 S52 S53 S54 S55 S56 S57 S58 S59 S60 nicotinamide adenine dinucleotide (NAD+) Cofactors and vitamins Nicotinate and nicotinamide metabolism LC/MS Pos C00003 144572 220771 228716 1230903 31684 816809 353297 266093 48562 263929 157511 1170587 214324 108876 60351 69011 175511 101494 92275 542458 138465 205160 30719 387938 23740 130680 172619 194917 57823 101862 200589 238788 246612 phosphate Energy Oxidative phosphorylation GC/MS C00009 39565388 14489481 10194018 26001620 11213098 12812783 18145110 33499566 67806904 15484986 101156824 35748720 9135046 37428824 15081739 3295409 33675696 8093100 9116046 13378068 10701004 10189321 45449076 47815368 19521178 33984128 109893648 35444464 24028114 8819224 4983832 9340437 18562106 6049936 69768136 21878722 5498578 242710208 68268808 9745734 26519834 15160886 15105325 26706316 5617676 9019668 51468004 43827044 15402451 34010196 31485280 19521898 14294005 11781080 22943334 9079957 7656424 57538624 35561224 32245568 15222923 14508376 14528823 18130844 171553088 18353608 11983873 37995476 flavin adenine dinucleotide (FAD) Cofactors and vitamins Riboflavin metabolism LC/MS Neg C00016 6916 4993 11767 6078 7860 7905 3682 6131 9629 9274 8139 30478 8978 5531 12179 11633 7212 15911 34456 26784 7860 17369 5912 4853 13779 6946 12144 7001 20015 4954 6660 5604 6477 12839 adenosine 5'-monophosphate (AMP) Nucleotide Purine metabolism, adenine containing LC/MS Pos C00020 114235 87256 25077 193981 441319 29303 177033 46760 27452 110978 15015 27732 38553 89318 91017 71087 196627 637153 772693 71473 617115 61856 76730 246844 103605 316773 70366 29289 pyruvate Carbohydrate Glycolysis, gluconeogenesis, pyruvate metabolism GC/MS C00022 61767 94916 26830 118705 63882 581252 337647 686341 179419 397485 87322 479142 69244 146999 70293 67438 81602 36707 63147 186283 101847 184558 156615 23750 133572 28886 80824 83817 36012 44072 314308 18499 127032 39482 136604 65620 294992 411709 53519 4898 40196 9804 25903 125456 410133 71619 24341 34948 161080 89158 27011 86613 69558 86581 149132 96694 229213 275425 130481 11761 76623 47032 39460 47626 glutamate Amino acid Glutamate metabolism LC/MS Pos C00025 43469 503956 287420 688554 2753715 2322088 467568 6600520 3945927 5954784 811872 3090505 158107 438533 190296 107335 2594206 274421 1842447 812493 161192 1023332 3664298 774041 459606 11650818 8473406 2231037 483209 263871 215351 876101 2233769 375765 1834285 772010 731361 8925323 883531 2498929 1845570 618452 798361 773026 229207 262432 480438 1686732 826460 405161 560648 663528 715415 210363 954183 1185100 325386 1140853 619164 1963764 1713895 776754 1088150 219745 858546 134581 339176 324417 glycine Amino acid Glycine, serine and threonine metabolism GC/MS C00037 1159789 8254509 1186663 10429416 12887570 7573087 2301694 23746328 14342944 23169542 2084887 14750588 515218 5529153 1373598 197246 1406437 851050 3310846 954784 1064672 1607059 13903027 8435985 1464713 148156320 5324375 15390558 4509092 677387 382663 1684480 3259738 1374328 2724403 3672975 1148079 36732540 28390406 9314688 9889573 5003043 1673161 2711228 700963 3791315 2207974 16242025 2136145 19881938 17627096 2665149 2546984 1527434 21760666 3665063 1191246 8201557 3156680 16773055 3376250 2786971 842402 1039746 19791362 9732956 2884287 3285292 alanine Amino acid Alanine and aspartate metabolism GC/MS C00041 16273861 8884106 6441869 41342480 28448170 15415262 20776252 40056448 32899406 65205512 12848886 16102674 14556812 10468602 4529313 1142549 17210190 5628005 7208199 13812509 4247565 8691624 34779100 26697956 14215354 216127232 171115984 36730016 14165849 5226534 2159163 3467110 9210776 9075732 36095480 11219169 3327694 106622816 37706592 17810082 19192950 13301880 8918280 27948276 6613721 9632049 47151900 16126913 6087311 33875032 27778184 14361330 5549641 8764382 27067332 9885654 10061000 10267609 18816490 41143896 10418079 14822467 14075718 8978918 156648480 15772802 6216048 21034712 succinate Energy Krebs cycle GC/MS C00042 8432629 6071115 3712967 1966551 1024053 1193639 4876817 318974 647251 2728664 66974724 1564082 8092487 15991670 2648975 540793 10483840 762663 428125 2487136 62907 2563730 2109105 3349698 10364713 2775714 26284698 9777815 173783 3937278 813939 43767 157558 2396199 19324090 302759 174599 991414 299598 1335256 504582 2134037 2805501 27171506 2017822 2687950 15165620 4144230 878504 84852 237949 12168282 1235825 2226843 5205049 17537 4144562 182085 19884138 1064811 112874 5692458 699462 7586567 31307164 643820 1560946 16072403 lysine Amino acid Lysine metabolism GC/MS C00047 25249 96502 29516 7191921 2239835 622334 121675 5128556 1264894 5056455 39130 140768 16282 156708 144234 92376 24804 190679 38869 118366 1389396 3054701 58985 9131498 156806 120678 1581902 47118 33670 102953 1362828 60717 124649 439521 159916 1283411 4945235 1114943 793548 203064 1189114 681955 71587 172580 22768 60536 26149 392844 1697794 72392 176021 89632 94617 139320 82591 258684 54100 1749371 212123 141033 67771 29227 742859 53541 215660 aspartate Amino acid Alanine and aspartate metabolism GC/MS C00049 420332 837685 603252 15723398 10266650 3396402 1577037 31054862 9583248 24821656 3262843 6855695 486563 2234106 657522 71188 1978604 344014 1977773 859716 614387 1175117 11728488 13886352 1146311 94088048 5262700 4922759 5762482 426743 190664 1611397 5953216 784561 4653368 3716353 1008795 57538216 16556535 5616914 4797814 2058400 2414189 3768535 410360 748716 1533944 3641143 812067 14060832 10486499 3152599 2224600 507571 3639888 1670656 1370460 2363515 3098225 7830433 3170119 1946529 732251 720919 25753028 111577 953229 1755858 glutathione, reduced (GSH) Amino acid Glutathione metabolism LC/MS Pos C00051 29209 683977 333478 493057 738544 302975 256341 7819 11307 8832 12849 39056 321860 5742 44655 58203 3282733 562907 269201 3626460 15640 291388 79442 274015 159681 43160 141955 435062 3117861 3818077 60594 48475 73332 390020 2564494 2984361 70115 238615 153444 4999765 32854 1214148 6224214 2660411 45763 108386 46833 44152 42081 arginine Amino acid Urea cycle; arginine-, proline-, metabolism LC/MS Pos C00062 50696 884407 289275 892234 839660 25842 111198 37510 32931 140817 45490 23598 293738 43619 95831 34223 155399 45620 1551860 142790 290002 51257 51203 16338 38184 22472 15868 53964 56591 17687 31689 93882 24769 304084 28666 105537 128657 67253 60519 24627 glutamine Amino acid Glutamate metabolism LC/MS Pos C00064 67016 335508 190818 716194 996902 643515 426850 613401 1164209 220360 652493 116022 222148 204580 134336 429881 216383 341586 305207 259488 409883 749153 455936 231321 3048284 743993 402238 294248 242577 43744 201361 190410 236473 219245 406179 307385 1963194 516681 577439 400949 280454 215983 33042 184575 315271 295143 464890 135669 321126 181224 127769 198901 433630 406713 588760 188654 409483 214791 617752 344963 393095 269971 290073 291657 537870 249667 serine Amino acid Glycine, serine and threonine metabolism GC/MS C00065 672072 1429674 548274 22330608 23122212 3743999 1649837 50093244 10266383 39530372 3484060 3060850 613148 2495221 913039 129613 1421361 643234 824391 961963 968130 1197093 11467724 10778551 894307 74795648 11676627 6662282 8088205 484052 201573 2095362 5656911 412011 4604679 6384293 2030370 63463484 30818902 10644485 6346889 1512610 2738738 2203103 465800 686156 1675413 3070678 637331 23503326 12401734 2035921 2131507 751847 1942828 2434269 992821 7669891 2295291 4953087 3667783 3168454 3119112 329173 41028632 241032 838422 3170442 ascorbate (Vitamin C) Cofactors and vitamins Ascorbate and aldarate metabolism GC/MS C00072 105402 2824692 2493879 30129 115910 11791 39338 72666 3625 23174 6859 501565 11919 64079 393494 15952 11033519 549537 68372 3197 320947 7653 117490 106804 methionine Amino acid Cysteine, methionine, SAM, taurine metabolism LC/MS Pos C00073 465607 1357225 514107 7027989 4628616 2490230 909912 6916236 3129311 5374344 1201234 674327 1544465 1023443 572431 510737 1051173 555995 2597342 1461602 741430 2371552 8772521 5820898 951246 38235156 2732999 3499729 4276548 490996 498048 1385047 3347227 779917 1303623 1371362 836676 22450720 8694750 2759914 3036946 2075036 857260 1908500 679289 1029673 1423324 2335079 738791 9291984 9604550 1016683 1407713 942195 1154247 879678 1267309 1912555 1436827 11399608 2904732 2460107 798947 745257 5636841 660904 792515 1246107 ornithine Amino acid Urea cycle; arginine-, proline-, metabolism GC/MS C00077 57024 114864 76426 17246066 265471 1598968 186890 13073635 6181844 8547519 66377 481099 165131 144577 219591 28610 381710 79230 1685331 81308 31737 186547 6217643 7757185 192803 87199608 28844 269094 5004601 120077 62637 18507 4591845 271418 69806 1418928 1003595 347412 21217944 5172369 2057370 227556 1610973 703160 173087 616136 269094 260100 71938 432447 10219062 476444 674049 160249 213741 88151 289067 205675 139201 9617317 116201 122458 83462 189026 541403 94404 322212 248161 tryptophan Amino acid Tryptophan metabolism LC/MS Pos C00078 192454 833027 87594 10824882 5296350 3740372 1085404 15529857 6475796 11901950 924730 3156711 306439 5981845 906880 271048 513466 538581 1802918 1051673 452152 3231899 14449970 7954830 769483 51890200 1888549 6885124 4910892 266552 115842 1388974 3978184 239550 590162 2341162 932779 23759158 13880442 7432830 4199575 2647630 1178377 2000798 278263 522256 542870 4093084 696424 13471826 11007362 756566 1569906 415883 4029426 1595946 781867 2981932 945996 14237854 3060846 2726372 333584 218683 4671805 121233 496462 624631 phenylalanine Amino acid Phenylalanine & tyrosine metabolism LC/MS Pos C00079 573203 1455059 1142382 42851228 19064968 11803201 4347130 63716052 42356396 33851536 3169627 14900095 736980 3618007 1410290 1056625 1502534 1055144 6787156 2165536 2894665 5004973 70406624 31892660 2173417 203983600 12646265 7707378 26790778 1384506 439679 6373839 18891350 842174 6522851 9163908 4079187 90293808 63391196 24419926 15762433 7032049 8152035 9814937 1518565 1825167 4298372 10198129 1058148 19550518 53033992 4608736 6972980 2267495 4404518 5919805 4067427 8927892 6448345 59202968 12947958 5437358 1777177 1421937 16936018 14973834 2387315 3162237 tyrosine Amino acid Phenylalanine & tyrosine metabolism LC/MS Pos C00082 235395 467956 380116 15737405 9541245 5166408 1157540 24508222 14507646 17609674 1259794 1275654 291748 1415402 817354 113963 705010 352383 2726656 444402 870367 1121277 16136698 11419052 721705 51021880 813045 2264468 7980444 481499 102746 2171743 6206959 349530 842010 3249923 1346012 32585376 12502379 6572281 4485945 2141589 2604147 906725 313016 696079 1310833 903946 350405 1830499 11304164 1054937 1719801 578887 1173419 1619063 795413 6649480 1269841 11592782 2610657 1582830 302796 422807 3826429 288104 875407 1593544 urea Amino acid Urea cycle; arginine-, proline-, metabolism GC/MS C00086 1912183 565396 605636 1224787 1264438 2849523 4287574 3394496 2495254 3860817 831653 1070138 693374 1586363 1893968 485438 2665224 1048068 1384781 1995951 624490 1355953 5656239 1351207 1062029 3733732 1186903 1471946 2948279 457229 526953 1547214 1159424 6583251 1582707 557229 647373 1252463 31087670 1498750 20504868 95827 68559 3482861 415906 2718133 767474 1081825 206560 966020 4036927 3089446 572156 1534901 3620041 2988281 2769466 1059600 8600377 2346608 947345 118188 638085 153763 243330 1160949 305039 catechol sulfate Xenobiotics Benzoate metabolism LC/MS Neg C00090 20746 3932 3909 61439 23736 33783 83680 32037 34690 5131 15671 5596 36269 10784 6530 23677 32564 78821 22852 56877 37460 18776 47706 3359 15277 59309 3582 7638 16812 33805 6724 177272 7372 42014 9456 15132 33235 23245 13787 35636 14271 18496 10458 28875 39906 19132 8703 73720 9890 8295 10701 glycerol 3-phosphate (G3P) Lipid Glycerolipid metabolism GC/MS C00093 103855 438745 147670 150429 374206 696561 706516 495590 102620 530054 33442 128313 115473 28493 63561 75074 147325 59356 77962 70945 367909 608885 121209 2059428 376743 44617 138369 38388 15193 23557 90385 127302 210070 114323 33568 2998477 592284 129024 262132 68087 240149 126080 40436 133324 126438 52793 963306 389848 93344 128210 58439 166053 69620 88380 477601 41325 276593 123613 21026 399781 66238 81861 fructose Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism GC/MS C00095 43145 410684 75063 135255 74290 296512 167355 138427 104324 56265 82012 31048 63900 17545 209392 122079 41358 2675450 169077 44686 116665 16133 101754 12009 26589 44379 67075 450044 105620 17271 55502 50489 81407 68719 35104 219172 12568 37889 140061 197668 252790 13641 118406 cysteine Amino acid Cysteine, methionine, SAM, taurine metabolism GC/MS C00097 6620 852851 556641 118694 26252 756281 466621 1007796 26296 17341 15169 12586 7804 150739 8810 18126 40078 1617586 706946 17404348 60796 100817 193111 35505 140275 22703 17032 37809 34822 4089113 2027620 522371 1018867 38306 51512 48998 51732 3318929 2122475 93185 33744 18428 64843 139808 60796 85032 2221981 59991 25542 22440 209158 31296 40196 beta-alanine Amino acid Alanine and aspartate metabolism GC/MS C00099 63649 93349 15541 28754 85156 80318 53064 75883 252156 140671 77358 21692 15597 108831 27540 21981 33078 28418 36561 53880 8443 284631 216077 63897 41712 37831 20406 11155 29691 343973 170435 107250 52094 48259 108107 137149 143311 58134 89940 63773 25351 79587 39539 135868 127540 133808 65228 65422 38716 206583 41299 33179 37004 50434 151633 33816 138885 uracil Nucleotide Pyrimidine metabolism, uracil containing GC/MS C00106 193407 49221 144292 32528 23378 204753 25996 1124197 28071 1321528 555186 48959 445551 198469 30554 312402 38308 10209 55205 160774 506651 72578 11814 3760813 362161 103822 35315 152892 771767 472447 7076382 371218 25052 64825 308127 211611 14363 26516 324991 133514 398256 312996 185526 66622 108092 74790 156076 62445 532102 341764 65649 56726 221862 194312 617193 716003 212663 321764 glycerol Lipid Glycerolipid metabolism GC/MS C00116 588410 1018395 632669 1531140 1640556 2055925 925986 618090 2869432 1009789 671440 5547902 671468 603483 515632 426087 579465 566521 716310 609950 351953 817578 235547 2380649 683452 2691157 1653185 807141 1030467 706096 947870 643908 2005051 770246 1048121 1566378 527328 18500968 2233664 777790 2836879 699322 780027 906833 402949 753887 617904 3286413 859761 4093920 2957204 855488 648852 716896 1122315 328987 538220 3261832 1324811 1726810 1029366 974184 517359 229270 5249142 415225 1303278 1732475 ribose Carbohydrate Nucleotide sugars, pentose metabolism GC/MS C00121 155816 47290 232518 199454 80222 316181 670611 424484 646787 1811552 901486 11747 561970 127257 234751 31341 82627 88301 27069 280031 976047 491685 150254 1886237 4200021 411951 139774 76873 13928 22904 63848 34817 95770 115727 29502 2116563 185308 201732 523890 57955 145336 131364 16626 201244 243302 38614 136854 104582 30366 246367 139221 55323 223059 862744 203499 83317 126937 25772 1118497 fumarate Energy Krebs cycle GC/MS C00122 53310 37445 53680 78777 33369 27748 97549 95672 67844 114225 182778 52179 30330 95124 53561 16063 42164 22030 36128 25967 24649 64549 131381 109892 86668 267319 147266 66107 59175 27506 23745 44130 19017 91721 28353 276036 52745 60767 36152 49042 73948 147988 25694 57476 102038 36731 27308 79773 102906 48896 14509 21702 66876 31432 31077 94168 234997 119690 64759 40669 22793 32376 229334 16938 49104 49148 leucine Amino acid Valine, leucine and isoleucine metabolism LC/MS Pos C00123 2004780 6491431 1852024 49809508 30725484 20358922 4035925 68992816 41060604 54994016 14606595 14524806 5619297 24617874 2495732 798961 6829738 1734068 12889088 4841387 2828001 14663525 127693224 39769896 8851111 452702272 46476560 18745212 28661084 904047 312688 8661557 23221864 1087725 59311340 10682207 5854531 94468160 88724712 61875320 30076554 8141220 13241300 39213112 2170117 3088450 43970372 11244142 4329992 66003132 80894112 13706947 9831698 2166309 37969648 9564145 8250284 21813106 6804478 119255008 21804304 9395145 14352476 6507471 70519576 28561426 3038787 4818377 glutathione, oxidized (GSSG) Amino acid Glutathione metabolism LC/MS Pos C00127 161051 26709 230496 38970 224293 116620 112794 42670 21826 214038 83526 72446 35924 130622 168832 71891 198174 489785 198733 120215 255132 190698 122988 22744 30747 53476 261497 38329 114241 927678 1648590 116310 163338 65914 39532 31772 172159 840772 1918834 184054 140508 939107 116710 26591 61904 49067 102813 77378 putrescine Amino acid Polyamine metabolism GC/MS C00134 10170552 25752958 12072780 416789 112882 170387 20058094 212966 401585 573955 163921008 36710872 53632776 70180432 9289883 2427889 77486144 6400838 156764 12331399 47485 3129369 37921 3618977 5955450 545989 312493376 44763404 117496 7910870 3184111 214115 1077333 294137248 1932762 656869 81037 118140 192102 32514482 9315498 37696304 2419838 1443544 23483508 8348484 1904331 20240790 35678 19152096 6672619 1403873 10259571 24419 5507877 868018 22535704 78452 31756 7608199 6624172 11849102 108994648 6846142 2751793 38206276 histidine Amino acid Histidine metabolism LC/MS Neg C00135 14264 6870 17268 110512 59717 22489 199361 10882 217108 24911 16806 18201 8424 9615 18964 20267 7161 198091 31767 8751 272987 66625 15674 73334 18138 52838 24548 99262 16069 405146 226233 18138 23742 25400 15329 30039 9144 14044 30530 95450 10089 25005 22489 11440 17386 23158 8846 172373 21594 249959 27754 19280 9881 11787 127576 26371 22112 myo-inositol Lipid Inositol metabolism GC/MS C00137 23114 153244 58801 364073 442918 386895 1005995 1954259 1829352 2041105 941421 1431813 45138 312769 233683 129817 203960 489546 605385 92157 146250 1738965 834432 109772 7633125 529305 346118 452706 59575 141892 85469 344786 416806 583410 309079 104357 3848674 2044568 693455 1773952 363700 97401 71107 29735 118495 117910 493995 350256 1588510 1390447 859805 125354 212814 344514 242527 54567 1635403 865973 945496 347722 266863 128761 1205954 278356 123076 306243 3-methyl-2-oxobutyrate Amino acid Valine, leucine and isoleucine metabolism LC/MS Neg C00141 5531 10007 13284 14418 11741 7385 8331 8839 10804 12460 16861 12063 16992 22533 15827 13904 13531 22903 10842 8332 6516 6146 14232 18649 12063 3680 adenine Nucleotide Purine metabolism, adenine containing LC/MS Pos C00147 319939 283387 471996 1200055 1078115 1138515 941472 1957149 903372 1872758 2337483 1256165 283021 1337962 390723 164948 534714 256758 1282857 296862 127059 1351896 1376786 1219639 731157 3120294 1724655 754370 744843 73110 118149 324162 700671 356820 1527494 477313 384711 3340972 566737 1468963 828871 618119 1057289 583734 157247 758286 1482898 626016 647838 1453332 917165 594004 324057 333633 1295070 796329 1012082 1509942 2373905 2224300 1038309 372629 312042 1417516 2818415 172989 483834 1490514 proline Amino acid Urea cycle; arginine-, proline-, metabolism LC/MS Pos C00148 160280 393018 1396563 3136356 2233681 1139400 5164555 2639608 3012874 3668939 2972484 272438 177802 245839 495598 305230 993184 1182768 569847 3777768 490314 392177 5117189 1835537 371856 15254787 52800268 6527610 1316952 674792 1213148 316018 606258 5412568 432521 1641085 426489 5407052 4435248 1592411 2949858 5683455 622627 1162295 165518 249949 751885 1104899 1254924 4533653 1818624 1533158 474072 213283 628802 651148 1649749 1200664 9956422 3472137 605996 10553741 252209 407614 3973883 1197958 214126 365564 malate Energy Krebs cycle GC/MS C00149 21098 54646 43821 32142 30904 123274 177804 53733 199920 260833 106552 29282 17601 86567 74779 57005 48421 25617 180260 124592 34108 44418 11612 67528 26415 16460 1655479 43282 57051 39083 120170 106225 19204 71768 89911 59070 85652 31378 26189 16424 68760 143462 47020 53958 172933 56677 54190 51200 37558 41654 25573 171467 57001 62256 41773 nicotinamide Cofactors and vitamins Nicotinate and nicotinamide metabolism LC/MS Pos C00153 21974 17356 59002 64710 235786 34548 128976 224234 96029 57860 18503 19040 14564 158732 48739 32550 44123 14364 19164 313756 106129 28242 356936 26403 58421 68754 72664 82423 119725 16220 17694 21847 60951 175940 157113 507869 48739 38215 38739 60660 114527 59366 24062 19780 45834 36667 52427 180639 83707 358433 50734 22795 46167 25988 18439 47520 20882 citrate Energy Krebs cycle GC/MS C00158 300954 37927 42168 1084244 45691 35361 176903 16752 56421 12576 78770 293058 52689 55014 279153 26163 20903 63403 875299 88582 45642 869371 23110 111159 23924 21660 233565 59503 514652 429971 56560 34203 31235 25925 41297 52738 253184 40827 4172138 25616 69456 109622 20562 14294 82155 37789 32272 54515 UDP-glucuronate Carbohydrate Nucleotide sugars, pentose metabolism LC/MS Neg C00167 8872 21702 6236 16290 9607 14015 8077 8877 19673 7490 4110 22639 5181 13661 22793 36201 14618 26872 9730 8619 5323 9952 25164 18552 5494 9242 6678 11048 4928 8581 6381 51638 7025 6601 10792 6863 5-methylthioadenosine (MTA) Amino acid Polyamine metabolism LC/MS Pos C00170 19386 43383 43874 30650 64042 75372 174726 69857 314489 39917 36745 87860 27912 45675 86698 29651 56538 48417 59629 90607 127080 48894 47939 47544 24880 25460 25263 79027 150203 72385 32132 65059 73865 39291 105188 23330 43106 58946 32321 54667 103353 20090 38406 110884 16215 25455 51395 133434 22950 21776 146753 17159 17974 122151 16097 69955 36146 thymine Nucleotide Pyrimidine metabolism, thymine containing GC/MS C00178 229996 292554 154027 20250 20060 21649 130455 23883 48616 20877 1222797 116028 165327 1173401 242875 27908 91907 65843 33106 237842 44652 4480335 219565 17046 91629 1310575 69300 17254 5995 366307 732182 757982 203141 210167 872326 162733 8130 25474 235137 40183 17856 38330 107503 352660 11532 120458 42179 147457 308647 150277 73520 597546 agmatine Amino acid Polyamine metabolism GC/MS C00179 1997609 341225 2540440 978372 58153 34262112 724214 1290370 3599969 483809 36801 2000148 178224 1971411 1170690 182820 1636870 39909492 2969016 368844 80891 244274 5184892 215486 164766 1215131 519039 3938259 320126 113470 10169114 3825838 250872 1201179 73297 515335 587214 153770 1891011 18515 140636 170106 1923151 705260 997326 1232641 7451587 1925176 483217 4370488 valine Amino acid Valine, leucine and isoleucine metabolism LC/MS Pos C00183 11070395 6838761 2233611 23709238 11681385 7987866 2903341 28328366 18730456 25332908 13269822 10991252 20528512 25421174 3566092 483537 17889026 1655383 4059574 5022191 1849625 9162235 36862668 16155143 19719078 118619872 52872068 14405198 12242448 563274 121106 2720963 8077303 677241 36124312 6046143 2144084 40978576 32365064 15413708 12763167 4191777 7058054 21956730 1618987 2570379 46473712 8367176 3304911 31551080 24317218 15906107 4829864 1806535 23309612 4480280 7784585 11030823 3947447 41678252 6753619 6849366 16071826 16351572 97720800 18121352 2203307 2839909 lactate Carbohydrate Glycolysis, gluconeogenesis, pyruvate metabolism GC/MS C00186 12415712 21671686 25785074 267344016 235229760 272036512 50991724 443806368 536188992 467003840 15737030 183100832 10430568 21716988 13520916 6244802 37272844 15073365 150525744 24670116 33694712 12000075 310615328 238263696 45787088 678105472 14536953 16456868 174445888 9128909 7950736 51267920 131540920 16438312 25690436 66502836 41482548 490290912 274125824 219365056 223200144 26024834 1347251 2996692 3519484 24533534 43732988 98581792 78465064 207937792 270996128 26397862 51884184 16477180 39377696 59919032 18258746 187571488 23891666 305798304 86050424 15714510 18836766 8684459 61135052 3084351 19994444 27141446 cholesterol Lipid Sterol/Steroid GC/MS C00187 1156116 1236472 1522864 3906213 2550004 4357736 3662365 13942811 9147799 7669673 6218387 7796013 1385743 3900311 1384375 454646 4626949 961108 2140912 1597665 849315 2067561 6993323 8063372 1852048 17521922 14214815 7664623 2619692 1018930 1042758 751791 2502611 1658600 7123681 2050073 923581 13647330 4172040 2584848 4484570 3359349 5391963 4870083 1263059 1602606 2582671 3301387 1305124 4535022 3404952 3481137 1607614 1707442 2782581 1066802 2088022 2411599 6066556 3608703 1652273 2970306 1471952 1537524 9623579 1810657 778571 3788864 threonine Amino acid Glycine, serine and threonine metabolism GC/MS C00188 91551 198671 69836 3616108 3110794 1109419 221278 5352773 1800397 7414771 277939 1429775 71142 248496 141684 498789 93638 665060 75139 92805 206189 8516604 2889724 238520 65637572 1464086 1319501 1217628 75131 210755 958259 103470 592170 1166102 275604 10525041 11493427 3339702 3142339 277498 1182874 473157 116383 175620 630416 815424 371154 10198183 3915571 628615 625940 249067 588649 525544 156028 2142650 700917 5845543 637081 412793 1226740 311105 16041162 37240 461637 642491 ethanolamine Lipid Glycerolipid metabolism GC/MS C00189 1356315 819927 662076 295916 937396 1207562 999284 1424243 1971070 1627392 13891198 1211299 459455 1384398 335017 58184 1258250 385871 552617 1291471 72020 738872 1172638 816212 1979995 3264898 11919552 1917096 485467 597777 253053 212047 309558 1072642 2964938 451889 98232 10491598 1385528 733541 567680 1437391 1611293 3771073 525149 684652 878661 2467543 393240 448491 1052975 981230 509765 338203 1466176 283606 234418 866207 5021283 969450 198019 976238 495102 748288 4237491 104489 681583 2182837 maltose Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism GC/MS C00208 1097948 1341022 1103429 1878353 2017738 1532767 37364556 1376875 4175696 6051855 3608653 33323238 941907 1409067 1850859 2511382 3355150 376519 2072891 103166 52668 1331601 5080676 836191 25675614 1594310 684389 1060121 2858581 554527 108404 4002186 5880802 483701 4357589 399274 583941 514348 1688574 145238896 14797792 5029495 2664472 668358 1128477 1432005 16481510 2289489 3222898 274183 3122336 2090217 1386128 2079922 218354 342947 4946697 12241580 7277205 601502 515185 570580 262015 1385241 204736 433527 adenosine Nucleotide Purine metabolism, adenine containing LC/MS Pos C00212 27786 84170 287827 99597 81445 101230 76594 42606 48844 229209 34949 49114 92036 283506 523627 67995 72354 35498 380640 142891 29657 113262 43618 95011 240432 733873 144593 206106 65828 166001 102959 58262 35706 222216 58726 75127 52195 52359 70954 207075 196535 445547 74537 187095 173140 399534 1148169 52574 72907 95011 91460 139355 84428 311669 sarcosine (N-Methylglycine) Amino acid Glycine, serine and threonine metabolism GC/MS C00213 430392 1392270 612729 78866 189593 216689 250174 54230 111566 1418013 306938 288483 51730 90702 135909 126686 41311 307512 131752 291547 122942 216689 400318 253465 132017 656456 99291 132598 1655513 371198 148291 147464 91484 1066005 62566 357009 1940303 228291 117169 1642272 161204 223821 362539 453890 191822 652657 arachidonate (20:4n6) Lipid Long chain fatty acid LC/MS Neg C00219 38045 30387 22611 936409 703420 243775 754715 558332 815963 732300 376107 63930 21238 924311 537590 18171 73401 27796 143238 45719 29165 104189 308673 972867 59879 634927 334962 2024080 478450 62489 41560 9888 116395 69766 243146 171777 34504 1469171 243795 807596 176236 232151 208851 74995 53134 602245 111514 335891 35894 658170 595796 67408 37477 345936 534240 49647 203193 652086 167248 636392 160516 183334 47598 42403 3355750 1198300 142361 477855 4-methyl-2-oxopentanoate Amino acid Valine, leucine and isoleucine metabolism LC/MS Neg C00233 7656 23932 7687 18593 28583 48493 18768 20405 12100 20195 15576 6423 33273 26973 42154 37137 22782 63597 14800 102620 6851 50070 18703 9222 6182 25039 6784 39724 44972 15779 19060 20113 11873 10945 10331 26156 33458 20482 guanine Nucleotide Purine metabolism, guanine containing LC/MS Pos C00242 83524 370183 755525 114905 182944 453639 184191 1362890 215015 1604721 1107645 50754 248263 30623 156792 355804 60798 122274 200164 683539 716543 965171 353779 271410 1792430 344920 318214 90251 84696 89600 595214 227841 244072 246638 151474 10354533 1552460 110287 240272 135732 72264 125337 33301 613562 463748 200925 624671 688055 194970 187316 95254 651864 80634 353861 386758 552203 253004 144627 193193 176875 149719 1008481 107156 279924 447672 taurine Amino acid Cysteine, methionine, SAM, taurine metabolism GC/MS C00245 180569 206165 195511 224034 232475 193137 313830 486967 368983 562677 1345306 528268 96652 327427 75968 24099 351762 117775 145285 198992 33631 146979 572357 367512 248167 1709488 1589412 683150 227196 99850 64695 69847 206051 160252 692752 160197 88529 758633 568791 192003 414055 261123 446770 56256 140812 59324 441767 198452 52053 338226 272149 405276 74254 88278 352093 114841 272282 114410 674621 274169 215100 213695 45445 267176 1192645 71776 117525 127510 palmitate (16:0) Lipid Long chain fatty acid LC/MS Neg C00249 9881012 8872773 7696555 9779871 7363555 7293540 10315437 6326363 10989229 8177352 13520469 11360479 8060497 12396912 11250650 5957269 9138062 8212333 9199643 10255618 8425811 9239205 3361818 10031840 7409781 2768021 15568461 10496679 9296086 10111440 9278768 8175694 7768785 8251721 11746440 9278817 7955209 9150043 10308969 9964214 9988879 7949021 15338247 9425073 9644070 5414693 8902897 9868661 4892081 12064622 9459034 7573868 7266253 9218444 13585864 7578809 8236721 12908281 10125181 6533553 9999019 11053727 8230833 8408899 23395596 77859008 6622458 9266173 nicotinate Cofactors and vitamins Nicotinate and nicotinamide metabolism LC/MS Pos C00253 118038 463129 184731 1095425 280192 241972 1121408 825522 256928 703093 168873 805275 203797 246796 85380 82831 316324 315506 2058848 104986 55695 182331 55248 55580 2461092 80692 305575 126429 127496 453497 1627615 234486 238473 158598 422450 254072 99249 242924 123879 470119 80471 487440 374483 38092 464800 252105 997304 160211 54614 372921 233500 440737 1161962 92185 362336 1076212 riboflavin (Vitamin B2) Cofactors and vitamins Riboflavin metabolism LC/MS Pos C00255 18561 19910 74946 20609 69273 25437 21622 39323 37526 20589 136538 303350 38433 22064 76468 64248 40503 24634 30735 174758 70976 22518 15908 62472 33645 36287 24858 119455 47482 173104 37543 gluconate Carbohydrate Nucleotide sugars, pentose metabolism GC/MS C00257 20572 37109 61939 83813 29645 188421 23707 500525 79676 9550 19081 452402 520341 30650 161584 14159 15203 25458 217227 35286 14774 glycerate Carbohydrate Glycolysis, gluconeogenesis, pyruvate metabolism GC/MS C00258 24537 96539 83946 60005 564337 1595794 548043 69872 45563 464650 9861 35541 27927 8846 125914 14449 90689 18970 61086 140156 112929 144713 164726 122973 112809 107415 30439 44775 43629 23583 37633 140456 1746922 103276 16388 45031 40409 102953 48435 33628 30869 154496 30297 167824 59581 22570 76780 78886 76909 376027 248504 219103 133721 16007 44138 139311 61587 122571 hypoxanthine Nucleotide Purine metabolism, (hypo)xanthine/inosine containing LC/MS Neg C00262 25144 25110 9405 147596 73151 77316 43826 216117 414135 157352 81075 48519 12870 103493 45398 31366 27584 8177 14961 36212 24176 288155 226685 22203 284641 268969 77566 128914 36124 22005 129601 20555 65426 58838 20754 985125 288572 85284 130365 22522 86125 49765 15724 28440 109284 58160 14399 158561 176580 26089 53181 44933 41737 42626 27293 120166 53949 115622 89041 31310 22155 42755 611825 148815 74654 107507 N-acetylneuraminate Carbohydrate Aminosugars metabolism LC/MS Pos C00270 81710 70354 1261333 152196 204681 1895221 63456 981178 442690 115162 138304 147170 464185 33182 238206 203773 395222 724054 63950 52676 284811 102369 59829 316915 208484 112174 33321 1080234 284641 158116 142693 149683 111081 106818 62075 331406 477388 41803 418759 724450 243859 33383 53155 327499 72271 65285 574641 40041 92931 758683 glucose Carbohydrate Glycolysis, gluconeogenesis, pyruvate metabolism GC/MS C00293 1031754 2559658 298472 11353154 492762 832010 11239427 2108894 3437176 7462123 16270999 10883850 355705 13174563 3907586 15657 3822706 933930 114020 935105 135390 1618121 21178458 21179794 4370660 29295886 18048348 18002338 6394090 1487336 550174 100148 743784 765056 1263144 5454932 237262 2600488 1311120 1883702 6350793 1850362 2450072 1142579 247936 563208 7255021 5072762 439650 7928987 628092 1128183 458890 1798115 6105165 146819 467378 4389594 15578853 7177022 249441 6216139 474476 173006 36057996 72947 258789 4659054 uridine Nucleotide Pyrimidine metabolism, uracil containing LC/MS Neg C00299 25846 31123 16426 131804 51707 134227 9325 9966 114600 150140 36515 13652 20667 63138 36265 35021 20711 59061 31286 52636 33455 134839 176618 13164 102098 27425 10726 88485 111539 11295 41868 8201 13813 8084 50336 123922 124508 128220 98877 38978 33127 15658 24724 4317 85736 58319 17627 43417 19229 17782 36515 51045 81451 19339 15240 106810 18824 111057 72512 10485 29292 20994 66937 124052 22582 106460 creatine Amino acid Creatine metabolism LC/MS Pos C00300 273412 632875 424792 2175139 1741764 1854566 1116564 3509750 3298716 2505383 1434841 3387990 442959 937443 805437 922419 500859 869411 1738757 1111071 1492681 226159 3667227 2411826 364430 6480388 82514 1808073 1434060 813308 1149442 1339541 2169315 443744 409083 1730603 1612802 4756932 5352044 2877448 2676600 1934573 94862 2649113 306695 803375 977077 4344184 1434450 2456814 3862851 308043 872308 835807 1390112 2557613 741228 3401060 852798 2731891 2838909 2401756 185587 589601 449039 1520700 1817742 650285 adenosine 5'diphosphoribose Cofactors and vitamins Nicotinate and nicotinamide metabolism LC/MS Neg C00301 8452 32391 7513 35292 15630 8997 5253 14780 18747 19137 79217 7873 19580 5382 19807 6454 6264 6343 23285 4637 43978 7907 5858 7323 ribulose Carbohydrate Nucleotide sugars, pentose metabolism GC/MS C00309 31666 93026 15823 31196 163634 15281 20246 10861 559550 41859 26211 52733 97528 7360 4170 62912 3063 spermidine Amino acid Polyamine metabolism LC/MS Pos C00315 740396 1071752 1232986 1137113 632884 1036958 1016603 1768040 1811241 1522031 3435941 804983 976337 1356146 531826 134922 1596689 467419 598204 1016380 263758 571224 986473 1231646 1267937 2162646 2270758 905616 590900 1027875 152443 158035 770261 574023 1909376 424684 233419 3000363 1279383 638811 546350 1614825 3183876 2142494 759308 646114 1872544 1093143 297404 1683277 1090737 1223989 701577 1006715 1072328 309511 653967 676616 1823179 519152 782396 583186 579452 1061999 2531229 885286 996359 2147678 sphingosine Lipid Sphingolipid LC/MS Pos C00319 134952 19068 27084 239212 213274 349480 400588 46092 87777 203421 1534685 177931 34989 3139573 265466 138363 49443 198219 199442 1714234 3783805 49190 2163508 284786 95166 151615 246535 16212 1035189 204526 181458 3665477 634009 49513 62991 322430 849030 420715 46819 76988 2513284 229599 138577 1294205 49008 54368 18741 104985 573623 202199 32478 1392741 21509 1097815 5732068 9076 1634376 citrulline Amino acid Urea cycle; arginine-, proline-, metabolism LC/MS Pos C00327 93882 93150 119933 69697 112881 115218 68823 63446 93187 208073 507143 237190 36835 282905 159332 83251 191780 151155 101531 295800 1602037 158657 132626 81371 73443 153975 47151 516203 415036 178171 66396 55697 53459 234074 678830 415283 134857 175704 224741 89312 68875 119557 20713 129294 64897 137222 114050 39900 79984 74915 350432 71311 29652 223797 295471 62483 1391301 84243 100269 414117 kynurenine Amino acid Tryptophan metabolism LC/MS Pos C00328 46280 103517 21222 35758 89069 82145 103799 28023 42958 27862 44972 83810 20858 268350 37377 76308 65433 25779 39569 43351 14192 138969 62581 71400 53674 30798 32015 23572 37624 35906 44972 22976 46622 32936 50068 88961 111467 21710 66986 glucosamine Carbohydrate Aminosugars metabolism GC/MS C00329 13986 51240 70783 27122 276436 185084 129534 29107 12131 14847 72001 127192 771273 146874 139173 97105 158077 59621 65490 21331 80967 384870 40749 76076 31454 52699 gamma-aminobutyrate (GABA) Amino acid Glutamate metabolism GC/MS C00334 6275547 52236 13058 21779 4194 428380 8254 2976444 2101472 21817 61972 2566979 45924 21211 89005 12995 29185162 42789 65096 42340 19092 45209 32948 8901 27490842 19919714 457517 22400 3708631 149774 1416531 18034 2645963 1804156 27831 49112 phosphoethanolamine Lipid Glycerolipid metabolism GC/MS C00346 146560 16170 67627 84164 132403 117125 43306 51941 16930 58605 21365 82888 117004 19332 360593 58682 56898 139159 20167 503365 91164 36125 32137 20544 57503 108984 19494 130464 65868 56881 59708 37765 81298 345129 21521 76848 urate Nucleotide Purine metabolism, urate metabolism LC/MS Neg C00366 113149 14285 40819 30785 43660 17714 120315 212335 54643 20089 54223 25262 17942 54163 37677 23470 21092 38484 80181 38652 104377 51234 25560 24357 18501 47987 33837 39986 89803 38652 60164 16616 44181 16851 33979 35025 31061 19871 23456 34602 39234 154662 30984 95903 15871 39878 41467 xylitol Carbohydrate Nucleotide sugars, pentose metabolism GC/MS C00379 53899 17469 29173 23045 32741 70126 210359 8252 36542 31167 24346 10466 19223 73506 24844 23598 16476 11447 5852 19759 13338 26088 fucose Carbohydrate Aminosugars metabolism GC/MS C00382 114689 106957 83836 87724 1925963 674687 569401 392004 2459766 131267 55743 1070544 116860 182819 139561 74375 283023 392764 206540 136042 336616 918424 605224 33799 83592 222130 24050 84862 269572 228032 37078 1824065 271807 201909 237277 136211 161817 15199 85880 377491 82706 25147 42399 80944 26022 140124 361518 18320 70230 44392 377286 72632 21417 198234 45896 1438517 22147 628276 xanthine Nucleotide Purine metabolism, (hypo)xanthine/inosine containing GC/MS C00385 51673 37385 37659 34525 69436 117967 57925 28790 185290 49674 93664 63737 58162 105514 100676 129510 13861 11627 382632 72363 248787 69436 87105 44818 118542 84522 347987 109444 50071 303431 49973 13175 15693 69361 54348 108509 128914 23261 25233 24126 131769 2276585 210088 47563 405984 guanosine Nucleotide Purine metabolism, guanine containing LC/MS Pos C00387 29649 17093 26723 91536 25846 59888 41009 22244 45774 25343 47070 45757 27101 128820 21792 136567 172216 22240 52919 31547 247700 102641 33272 85910 34336 207574 496540 23631 279869 15276 37270 47735 55697 17639 75840 25345 25052 66273 42215 114312 157100 21163 21995 109664 79983 14080 124449 histamine Amino acid Histidine metabolism GC/MS C00388 429343 602164 5064291 71778 206321 177631 1571181 70151 210966 2331454 35459 3134221 189936 67977 509704 51644 2021081 234482 986067 1019115 88328 106000 101556 55567 28842 184538 16613 232749 65182 437671 32127 420774 286535 315453 110820 96572 74772 670396 268736 mannitol Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism GC/MS C00392 23940 1118280 19721 54714 3214978 34624 227822 63472 24475 1880588 19910 8956 20254 2888 37385 63393 37676 284490 12501 17318 34333 tryptamine Amino acid Tryptophan metabolism LC/MS Pos C00398 95523 404946 2503414 44855 32795 127695 6442198 171952 44700 31008 2936384 267245 278113 130426 145888 17345 35774812 588260 36888 23621 32236 49880 45916 28054 37232 230917 26553 1532259 118559 17431 1036865 93865 59488 22712 376818 558179 37427 156663 237396 1202513 99954 22773264 183719 155717 95563 isoleucine Amino acid Valine, leucine and isoleucine metabolism LC/MS Pos C00407 5815442 4056134 1012597 29953790 17610826 12448870 1388512 34801544 8854540 35474500 9315796 8263083 21528158 22198276 1790635 385632 11607416 978999 7441318 3468351 1735697 7111104 42729632 20147020 13363308 170599344 37850160 10074556 13991751 463420 123588 4634685 12743925 311648 41623124 4000485 3401209 55540636 45322100 28156898 15198079 3397312 9213685 17373572 1078638 1469294 45028464 4738767 3301279 44189192 37491224 8044596 6614458 737091 18412394 5560594 4920751 8974856 2481566 10628788 12574944 4193702 15022643 9085168 96740176 16571721 1289674 2633175 pipecolate Amino acid Lysine metabolism LC/MS Pos C00408 2228865 3784953 6320412 134608 131356 10135288 63115 122455 148916 21051180 3064679 1597678 2710482 1301776 1013949 2868210 1144699 62910 5817496 63969 823265 62692 85046 850825 139055 11307788 1722603 144917 609744 42676 112035 1709975 17438168 141605 332947 83937 47992 26050 3614570 2129101 4316904 1096329 2351052 1111379 1416828 532231 35256 31449 5643335 55246 1077536 1081112 3461962 129647 8233537 45590 14317 2607323 552648 2354126 16598434 57242 1319204 3930683 5-aminovalerate Amino acid Urea cycle; arginine-, proline-, metabolism GC/MS C00431 13920558 102030168 41068300 523646 153422 142407 159502 908199 818481 419320 203551200 157904784 29549570 46444076 8211085 1789261 61322040 4907594 40076192 6668148 40513 2617942 3541469 290418 1836819 301566 263539 10460063 2983743 73172 1089493 98542736 83236 1797310 72423 26374 18196 13600991 6213172 42781036 2316162 5596285 8447927 4059895 993259 1659275 56866 7133435 2040903 3351251 17101518 5159117 740604 13947129 68960 14061 42261 2414604 3187081 24988086 4707100 2160323 13380732 N-acetylornithine Amino acid Urea cycle; arginine-, proline-, metabolism LC/MS Pos C00437 49970 580248 26866 44734 398615 62133 266811 92413 302042 508099 29706 75159 30366 74270 74713 125020 57972 317817 47507 1266188 2610401 478269 409968 98341 91406 145785 225331 195938 67254 41115 344824 11898 18936 329660 234035 178660 93369 60231 65222 308415 17528 45110 91458 166206 384258 220576 61598 35213 172723 202838 114598 19309 26212 71823 74297 15646 159068 ribitol Carbohydrate Nucleotide sugars, pentose metabolism GC/MS C00474 218416 16249 42399 67628 48342 26966 17478 132112 122719 10780 17272 110063 36983 59642 47459 37339 28927 103856 tyramine Amino acid Phenylalanine & tyrosine metabolism LC/MS Pos C00483 50339044 33621280 9692102 643210 181395 77875 11152787 264523 143140 185607 91246472 25391934 61738872 23552326 3607212 2312127 46463664 5381447 199329 22506908 234050 3086222 43118 766164 9571763 444456 236364752 41895156 394314 4788871 3094131 128425 248267 126129112 1805334 84033 172350 2891243 43575 30885 3607212 4065094 28445444 13423475 555325 26037620 7353513 4037766 13114374 50747 15870409 1451151 1888409 7552447 32973 4926066 1066231 21107660 53496 48557 5583204 8157067 11114765 48682860 4006206 649145 268080 cystine Amino acid Cysteine, methionine, SAM, taurine metabolism GC/MS C00491 121898 14750 95150 61421 311404 75829 86210 1623930 151647 105934 90680 70463 61995 91340 7217 erythritol Xenobiotics Sugar, sugar substitute, starch GC/MS C00503 57435 74932 56353 50736 57960 48094 38969 152775 59290 34614 11957 51342 11989 56034 10536 25346 43015 30264 152063 232254 26663 34473 5462 28361 91243 34685 97944 164655 63001 40357 49494 15127 29240 77100 93189 38294 91820 51254 9528 51039 31238 18551 118631 186059 75193 6640 60217 81023 111566 22607 hypotaurine Amino acid Cysteine, methionine, SAM, taurine metabolism GC/MS C00519 32098 119934 40032 324484 98856 90816 69951 324923 223985 219180 266812 134834 38559 121855 20177 8060 154907 32381 54117 56375 37328 47957 292924 353089 79975 1220226 384751 89199 100250 33547 104449 45168 358237 29534 38105 746216 308591 36169 164019 190370 125816 169781 67300 108309 116107 39713 31669 297089 194238 178950 19207 19752 158786 24184 70841 60990 132000 102231 96875 119254 76206 344565 9829 60902 66706 androsterone sulfate Lipid Sterol/Steroid LC/MS Neg C00523 9949 7046 10645 141307 6604 5657 17033 22418 7325 13202 20109 7140 7804 6532 3736 6981 7455 7333 7666 5006 3016 1,2-propanediol Lipid Ketone bodies GC/MS C00583 99418 91330 114128 135387 139159 209750 202348 88992 85562 271516 459437 215777 173639 105356 103920 88950 90311 94846 163074 155190 65027 105934 259365 216915 94374 102280 98488 84282 74460 92766 130492 111275 373539 376526 140454 173303 96927 65245 122303 87969 146407 116616 148637 74779 202652 45060 71175 91716 159070 73662 246576 177952240 312280 182802 47771 63221 67835 185619 76582 61920 N-acetylglutamate Amino acid Glutamate metabolism LC/MS Pos C00624 32583 63580 137201 147434 44962 46123 315678 160262 49425 145548 333835 691531 98023 263251 63996 54493 103657 109772 185191 175765 84489 60885 966374 199082 94478 24997 73822 41622 96575 332298 40920 218887 29766 19555 22207 640063 479354 487280 174155 238344 122970 300212 300450 30466 19966 365055 34846 81197 251538 263690 23371 165099 18519 288266 283890 78012 201226 30760 84133 78785 4-hydroxyphenylacetate Amino acid Phenylalanine & tyrosine metabolism GC/MS C00642 175009 36454 241188 97969 2370924 66047 52614 68855 8164 16615 1827496 75591 73194 1643114 495461 490875 802577 142327 101844 88733 30481 5026 342527 20378 807761 59484 121044 glucose-6-phosphate (G6P) Carbohydrate Glycolysis, gluconeogenesis, pyruvate metabolism GC/MS C00668 48761 10603 267333 40060 104877 406331 627749 85795 7938 23160 70973 116212 45881 36480 6045 9769 41336 442078 17801 5134 76746 36468 45138 88387 77510 375719 147803 25650 77306 16936 44604 11958 7247 11015 159392 17004 15818 20467 9595 300564 glycerophosphorylcholine (GPC) Lipid Glycerolipid metabolism LC/MS Pos C00670 736118 304912 203125 491878 842747 827216 514053 17330 924714 68804 23061 187070 24476 202440 65281 3047174 833184 2712643 5678190 231129 117059 350361 3175886 176388 126325 2775201 3959072 1729721 1099905 41453 91534 98682 80741 105598 45697 7340016 3410627 231129 130086 1309725 3352955 2981841 133143 1876254 3893350 56087 33248 150748 40699 40395 3-methyl-2-oxovalerate Amino acid Valine, leucine and isoleucine metabolism LC/MS Neg C00671 11243 11956 16116 6186 13501 7933 8768 9999 13631 22019 26366 12116 28813 13510 43453 27169 23852 6181 16265 5260 16752 20934 7176 7260 13341 11483 46471 11620 6921 oleate (18:1n9) Lipid Long chain fatty acid GC/MS C00712 37068 50356 38475 347335 147225 296960 110968 642521 309481 531121 262224 137169 19909 211667 53516 23011 91741 56801 137811 35868 63913 148389 243127 726487 63208 1110085 461556 318562 107183 45487 19982 113895 41227 202384 94768 20863 900433 139182 106900 119923 60851 188690 75001 162816 119330 22514 583277 236658 85428 71766 22140 241652 21909 59043 131141 141895 152830 150884 110895 25535 1513754 2437947 25128 274830 spermine Amino acid Polyamine metabolism LC/MS Pos C00750 761104 535200 508619 1523370 847499 1029363 316445 2316087 3572655 1616433 2628416 201899 589106 551882 371461 157783 438468 368881 683250 578395 376846 356999 1466404 1488270 603749 1806503 465018 701608 1288450 470252 271889 503444 1258172 188552 431408 844393 402542 6028416 1112302 551972 373382 159047 125129 451209 177492 172576 855088 2815239 1651894 1267961 1770459 191086 232908 274115 535017 313308 629074 5013843 623036 985475 808285 184008 1927323 377152 1964471 858340 446628 635571 urocanate Amino acid Histidine metabolism LC/MS Pos C00785 89728 48390 40468 231488 59449 82403 145239 95395 25135 106061 90330 32134 23372 26634 27328 1650788 107345 231004 66378 37455 76230 59854 848067 273369 36570 30431 74391 161010 37037 47694 122858 144060 52637 50347 50929 200216 691086 49182 101639 59022 99025 92101 creatinine Amino acid Creatine metabolism LC/MS Pos C00791 992687 219211 420257 434092 546887 821015 420851 1100252 744076 755332 521866 577779 510770 148871 136111 347112 322609 552080 447387 337987 302789 511785 598633 320360 222068 1566171 590726 450025 452514 393395 573589 620313 655956 577247 503952 685866 410370 1468952 1328041 465492 1619009 565330 29819 740072 92753 131479 623640 939626 473440 322304 658101 260659 360539 590277 495465 836791 377462 586110 1111905 950841 326268 385542 486170 330171 717712 319260 499020 206945 sorbitol Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism GC/MS C00794 84913 49581 221595 31578 19762 55455 18452 19712 27009 73618 34669 13194 40580 sphinganine Lipid Sphingolipid LC/MS Pos C00836 51435 108954 50054 114006 72146 72044 464863 27708 29180 554999 69900 62025 20034 40817 38633 935886 11166 606344 86186 460491 86939 36050 42171 94932 869654 85442 50930 1121781 121917 15426 70892 511138 86696 19149 422909 53095 60004 276456 26646 8279 18121 120186 27846 279414 260083 1511906 342269 pyridoxate Cofactors and vitamins Vitamin B6 metabolism LC/MS Neg C00847 86543 8893 46510 20176 6784 5429 4530 5684 9130 13440 6604 23160 103776 22822 9570 7736 8966 8850 19138 14177 16416 9048 7348 44262 9441 3524 3813 15292 5900 3851 12436 26199 5359 4269 6673 7594 pantothenate Cofactors and vitamins Pantothenate and CoA metabolism LC/MS Pos C00864 146561 27732 75601 229004 110575 140509 143543 169116 230141 626854 197062 38764 85835 34931 177944 147629 66020 171322 269098 82481 570606 64914 108636 57565 25761 45415 98027 66323 53630 38812 458842 124626 79475 79848 113481 507945 144194 32248 176443 103791 55542 139569 47809 179060 165076 148135 67213 13241 14047 134046 457234 138768 69525 89833 69268 86050 637245 116546 51093 171420 3'-dephosphocoenzyme A Cofactors and vitamins Pantothenate and CoA metabolism LC/MS Neg C00882 10351 23980 4506 13919 13919 28754 21356 4252 23716 9014 2-aminoadipate Amino acid Lysine metabolism GC/MS C00956 34892 38790 63185 188318 89403 57103 132544 80062 44325 69406 243695 180430 13825 40478 130542 50234 56808 67649 41544 88631 76419 18848 598271 401796 51595 38100 32279 9785 12168 93549 19982 84189 40836 41800 275420 212508 126474 64305 49123 72404 757691 8614 75039 69407 77847 18283 79844 60041 47717 95117 76000 69410 46729 28187 72156 53525 70297 65821 58142 18727 27091 252674 42890 58372 126983 4-hydroxybutyrate (GHB) Lipid Fatty acid, monohydroxy GC/MS C00989 173901 270792 11011 55081 66288 1107887 51246 24813 357137 55061 55507 26829 65926 184664 280536 114689 197011 90809 23468 29738 20624 7194 39733 215673 78548 11944 156727 5838 164276 419385 16147 116581 262789 121173 82415 367983 14268 alanylalanine Peptide Dipeptide LC/MS Neg C00993 9491 6808 10403 43200 39664 39742 12011 162909 63200 115904 64047 13155 12510 27937 40466 9489 17433 88408 29477 21992 305918 264818 32039 21909 6891 9149 31413 25858 30967 11841 152449 28097 78656 13751 34260 56421 132677 21614 12243 25557 38045 7134 51894 146376 35586 5195 12425 19831 30857 42154 49297 44371 22773 6277 11444 77488 23727 37107 N-acetylaspartate (NAA) Amino acid Alanine and aspartate metabolism LC/MS Pos C01042 48276 133604 63862 21667 194281 38630 450110 219766 50511 119839 63768 20876 15022 28231 117009 122948 38375 40189 677590 150422 15468 35515 228203 263250 35602 26855 36155 467670 259114 681814 57436 172061 34092 167020 66030 89420 30661 652301 41826 364468 31609 87722 180093 55019 189292 40985 29760 66595 49432 73379 N-acetylthreonine Amino acid Glycine, serine and threonine metabolism LC/MS Neg C01118 12774 97856 47537 36802 140775 32421 181840 19696 48363 8110 23875 6378 289569 85302 744723 16442 44334 12219 40938 31959 11455 8409 258413 259200 166342 106121 48144 6693 13563 23524 14538 219884 164451 21930 21435 24718 28583 32421 10488 95905 57978 10640 10129 290940 trans-4-hydroxyproline Amino acid Urea cycle; arginine-, proline-, metabolism GC/MS C01157 17102 14041 30624 133236 70337 31701 84497 81202 125309 100408 86136 31240 9301 16246 17034 72350 28547 98765 12785 36936 86154 47394 37736 297412 94893 29863 11414 14899 48708 43784 77853 27634 12628 296816 555781 46042 46310 24118 24002 78182 111354 43048 34691 79356 18003 53210 119391 70407 577069 23270 156720 124902 48478 27914 deoxycarnitine Lipid Carnitine metabolism LC/MS Pos C01181 3803956 4517291 3117926 118619 66424 74552 3792603 191901 222071 181613 7478583 5766784 3182554 4953857 2047915 686285 4912216 5138475 75494 3032595 48000 801091 78993 173855 1429709 128744 8644528 273978 216005 1931970 1294380 76256 55958 944248 7822588 113352 214921 40145 37272 54309 1779652 2322166 2767971 1267977 1555329 2086091 1751280 793278 41384 45466 2527949 744956 1333460 1491161 15476 1317626 67992 3744278 72992 21127 911469 1097017 1294669 2926317 805137 732649 2056947 lathosterol Lipid Sterol/Steroid GC/MS C01189 11066 10852 22207 219265 90219 82870 47829 72855 31307 18331 6743 11241 65753 56553 165014 93011 59933 15786 35887 14878 176959 63651 29390 52191 92686 79944 83784 22711 55505 29482 34333 56704 65985 30524 19531 38561 29752 59088 11797 198235 24256 9423 74023 alpha-glutamylglutamate Peptide Dipeptide LC/MS Pos C01425 59973 25109 76349 168946 34436 63269 68050 21922 19352 27540 494931 111822 29872 408583 22349 113679 118624 117846 26251 23112 375642 331548 452551 74718 68172 63146 112587 45754 61581 272074 683142 30148 31214 56552 41801 45609 75026 75358 214957 89805 27517 531970 19488 26487 55546 p-cresol sulfate Amino acid Phenylalanine & tyrosine metabolism LC/MS Neg C01468 101916 10483 11558 31690 26588 75023 55279 36059 193220 145339 27660 12219 11489 38603 85647 5765 4640 23058 11115 17920 86775 16434 14730 55893 195839 65786 108386 5270 35278 74179 6503 9204 92700 93661 15149 391917 23733 15314 7711 5487 44866 108518 33297 6330 35178 4362 71938 199005 110836 16895 84517 134500 19041 17551 11811 3806 52637 81238 stearate (18:0) Lipid Long chain fatty acid GC/MS C01530 549673 513464 333112 2262887 840921 1491055 633144 3114887 1831112 2576589 2237739 914201 372855 1166982 426939 478842 963461 382125 926704 251087 795761 1051431 1510491 4663183 391722 3502844 2396180 2382511 866248 310219 329752 179017 1034652 414447 1758617 530325 407423 4968029 1136480 662878 711599 761423 1475926 862932 1182952 502747 1343181 751844 466163 3315655 1057077 726419 681131 417761 1182582 473214 942662 1110077 1053221 890224 1239440 1164127 325859 678382 5113012 18263996 322577 762964 galactose Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism GC/MS C01582 31527 39469 96358 72418 1215894 76458 261868 70360 114016 32564 69118 80920 75584 333797 751691 83334 35091 59408 22939 17656 111364 98734 151428 48360 93049 74939 31884 16413 127953 89454 28895 77332 21295 195639 10268 181668 33937 1181860 238296 hippurate Xenobiotics Benzoate metabolism LC/MS Neg C01586 31202 15633 252419 110195 17753 10561 10346 15633 41427 84546 9163 6812 314850 24624 136968 5428 37308 12391 6761 24846 27409 8018 730867 6185 19698 5590 8891 9091 linoleate (18:2n6) Lipid Essential fatty acid LC/MS Neg C01595 851585 768726 515738 1677992 2485670 1573158 1335481 3214909 3648367 2399690 5551739 2480877 520302 3763868 1979525 211351 1890437 548874 1218540 796957 492757 1352122 545554 4120811 982419 714190 7161022 4883607 1033278 1054928 509814 221066 862772 1056892 3968309 1368763 413761 5454140 1121231 1071547 1978593 2030064 3723323 2344999 1190280 650752 2608383 1998388 289373 6460351 2438093 845017 470313 1403105 4172186 485831 1304348 4412130 3826527 1702699 1261234 2884552 700291 698005 12629052 25331852 929130 2313925 pelargonate (9:0) Lipid Medium chain fatty acid LC/MS Neg C01601 44774 32369 44742 33855 24142 20714 98668 26966 59819 27792 39078 63465 23336 59973 71619 35220 21934 29387 46550 48852 28525 42345 35179 30901 25153 26431 108426 56650 36030 29845 27621 19708 30705 25601 66323 44894 20690 46783 23527 26093 48452 49397 98295 38029 30886 57305 25213 20589 42909 20415 31152 21235 22130 58316 48264 18819 38279 59115 29220 55531 28037 37422 34552 28973 34527 43753 39323 34538 cadaverine Amino acid Lysine metabolism GC/MS C01672 62161472 88051080 26506124 197125 19460680 135747 359372864 78342360 138271104 196703072 34188188 3326378 172315616 9438432 22845198 23498 6890370 3079470 22998604 292237 707946816 88376504 16092706 5614343 95465 1101067 564746368 4615971 258314 76837280 196063408 228112656 26352718 50639828 58975036 16225903 6836307 54035180 58603208 22112946 61966300 31277538 18112582 8494771 73238232 47012 19654394 20011706 31451870 255830672 5741415 20915934 97128392 kynurenate Amino acid Tryptophan metabolism LC/MS Neg C01717 7403 6684 5549 8409 6367 6977 15297 18591 16044 7009 7522 12383 7488 6966 12502 6665 6087 25729 5591 6277 6241 5355 6755 14459 3-(4-hydroxyphenyl)propionate Amino acid Phenylalanine & tyrosine metabolism GC/MS C01744 199884 1283322 15178840 746694 10448317 2462139 39267 30624 889891 2547819 16333525 12229376 4571387 257976 93176 177689 1550786 4902906 84660 90872 818293 50271 40704 518113 2074677 12217019 maltotriose Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism GC/MS C01835 914092 2372658 125644 603483 13101885 4810907 13126833 1136000 11034016 9235809 3464936 17832756 379010 33229 1865717 3363742 1962724 1623270 742377 116841 343350 1127790 481105 16129044 85094 87359 81794 415392 120886 232650 216662 3277238 288187 2697107 610287 1176270 2590208 882986 113135648 9212543 49432 472365 7367442 914092 1704371 508548 2163087 2114732 88188 959934 196380 51023 8715559 79110 6382619 2393357 161382 680265 42294 5-oxoproline Amino acid Glutathione metabolism LC/MS Pos C01879 64403 148766 116046 396623 736217 418082 449086 1127568 1235200 1178056 119711 810173 100235 159218 133933 121415 673597 177724 325426 610127 215413 521020 1003675 466081 129107 3662969 1393122 755305 394124 123150 177034 202538 444598 701656 157040 897815 174437 2142220 1742595 761673 615807 427434 43096 59649 65052 192281 130983 1301294 309178 601847 862849 1200468 250907 124238 309658 468319 222385 782680 206937 719008 387373 611486 556578 69574 302442 214313 223102 120780 maltohexaose Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism LC/MS Neg C01936 29191 125699 149021 9505 85360 54399 12153 58028 4726 25462 25462 375040 9637 4548 16480 6891 10993 12175 66992 5907 27031 14185 15060 10671 64622 325312 35256 glycylglycine Peptide Dipeptide GC/MS C02037 227730 110519 225451 578095 38229 228649 35834 7052 62378 156213 130922 57158 157664 21813 96020 17634 45392 208399 308036 385438 171768 63375 186003 447026 34253 52471 23415 59964 indolelactate Amino acid Tryptophan metabolism GC/MS C02043 54155 238458 236316 69613 65589 41823 677244 142008 339491 354802 45276 15740 17956 8126 93201 14625 73281 427602 242515 3458003 58404 41577 10888 17487 9751 169504 34218 338277 103791 39081 122850 20116 229977 110802 15348 111964 11171 14482 48328 374340 25861 50712 5533 78168 18289 maltotetraose Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism LC/MS Neg C02052 24293 25782 30593 136365 1043433 1431371 548141 125031 1439680 242144 1231669 178739 26780 8632 14773 337322 418237 46665 88196 11493 226081 114317 91619 1919376 5982 28884 78690 14858 33269 119736 19909 2807039 4523 445550 77236 164336 487564 635221 7108304 2548215 32587 104480 35041 114317 109330 2875161 981245 528189 469646 228484 1580657 88987 73293 532103 62120 5867334 87169 4308769 3083137 49182 42574 31043 27590 14357 51938 57989 pseudouridine Nucleotide Pyrimidine metabolism, uracil containing LC/MS Neg C02067 9633 9108 53971 15978 24837 28025 66037 65795 44146 9639 11096 10686 8552 6688 49080 45674 6216 91783 6288 65204 26545 16348 10909 18763 34446 20668 188846 82693 26006 32160 18366 5530 12889 5900 48653 13343 72861 62147 17851 6259 3857 19902 8201 46541 46358 26381 23042 5431 19530 10120 glycylleucine Peptide Dipeptide LC/MS Pos C02155 15184 26707 38735 954399 270222 608174 58324 1142387 501860 1111045 570312 28288 23967 264458 78927 43683 31889 278213 19433 31804 186665 1918917 1015815 55227 4528189 444145 181625 751246 55730 88599 395212 17101 69107 33609 101134 1834930 763029 1746381 413250 316317 517233 526699 33406 75550 124950 104643 29856 286057 1669638 176585 77934 77771 121996 70491 38016 80678 403634 494777 305389 313482 72876 662783 146571 114590 354945 phenol sulfate Amino acid Phenylalanine & tyrosine metabolism LC/MS Neg C02180 12101 6641 5512 20112 9677 6203 22666 14202 17496 7275 9341 11250 2341 11693 7591 7300 19619 6316 14509 4906 13913 8624 8397 22707 5309 63151 5120 16236 3713 2479 4167 9341 3241 48531 11452 14830 17770 25005 4885 2-aminobutyrate Amino acid Butanoate metabolism GC/MS C02261 1668043 1187810 503450 436315 324315 255608 583246 528475 774725 392349 717118 1264273 690928 1589719 274119 66963 3815928 569691 179722 818260 459299 297785 410857 1298329 2212070 8739707 1951388 189020 206229 56706 206568 234797 4856099 19756 55252 2044832 828930 184531 351037 420804 1952942 264600 321557 4009908 1068272 289983 388837 572626 2097473 314994 425436 4190928 269633 644660 238290 1075003 350075 230302 739358 643090 1369431 11265117 750362 234188 645625 Isobar: 1-phenylethanamine, phenylethylamine Amino acid Phenylalanine & tyrosine metabolism LC/MS Pos C02455 15854767 11166857 99914 75815 143321 67292 2275122 191278 153544 113991 6545759 1832392 17555156 1764731 353069 103172 20778452 3280000 97834 4813755 132663 2625540 107944 158132 16114015 361715 70163992 14255833 75160 433798 588121 91497 101778 108741 21546768 846887 72954 158254 106548 53343 64537 247667 184795 2526368 5332592 97812 36002292 1853345 838636 30489472 64914 21134800 1040707 193372 8419166 45741 2643987 131153 6776425 116960 65232 5255713 3127340 9009458 56567528 67180 46384 29873 alpha-tocopherol Cofactors and vitamins Tocopherol metabolism GC/MS C02477 29755 29178 17644 13694 93119 10431 24351 24988 23714 acetylcarnitine Lipid Carnitine metabolism LC/MS Pos C02571 80206 91786 66898 1014601 583749 631107 236744 1435558 1594678 903553 136239 157533 95072 338977 491081 98475 108202 270520 431240 111941 241592 186191 1387479 972491 172536 3416719 105388 1457956 1179674 95757 50519 295880 628710 208021 104296 449470 242939 2815510 1673277 981124 2132782 187579 41120 81407 64971 483265 176811 264996 441868 1078063 1507649 128767 168110 228533 369494 364633 259816 2030270 283200 1237544 1275209 135404 95118 150574 470788 155209 313545 371483 2-hydroxyglutarate Lipid Fatty acid, dicarboxylate GC/MS C02630 36845 77804 80118 24488 80895 95214 269993 8859 37139 243024 761633 2178284 40202 206447 66127 82522 3230053 68754 79476 628836 511597 28052 11657 83824 1595510 6924416 1997963 8638 60338 799762 1234396 286019 118242 105237 21638 75879 84761 202393 186134 218433 40580 164758 88868 258631 68331 55472 11250 305814 8767 94350 201745 389580 81237 455083 19240 854323 58123 68574 1036470 58860 48512 207486 3-dehydrocarnitine* Lipid Carnitine metabolism LC/MS Pos C02636 61571 32930 30875 92987 97037 32276 149549 168894 110643 91892 217800 144245 40812 150240 84854 62608 132990 50916 39895 25557 109865 59760 56292 508056 443494 70177 155116 24204 37616 113226 67276 88373 142003 51278 19506 162651 81716 56541 352471 93232 91532 108660 43277 173633 99463 63460 60231 73287 103651 156337 180987 57850 83641 100274 35013 103221 401426 139466 50119 38575 36240 45921 93399 40058 50386 121251 N-acetylleucine Amino acid Valine, leucine and isoleucine metabolism LC/MS Pos C02710 24917 26924 276108 22542 41507 136935 38343 32861 41298 39693 615421 55672 23305 69230 550799 43349 118299 136609 235911 29107 37132 146234 37410 26332 85670 187740 75188 61513 33644 N-acetylmethionine Amino acid Cysteine, methionine, SAM, taurine metabolism LC/MS Neg C02712 31035 6889 110625 77546 51269 16059 17696 36165 67440 259341 3847 6631 10253 4643 4945 45391 56820 3313 95040 123988 87558 5059 1283476 150239 42809 15815 16474 16254 26370 32759 11068 108771 61209 31035 150592 77771 4725 439874 28597 24139 131890 67568 87368 10513 20914 18204 13189 6922 8321 76176 162022 27511 182823 17803 7697 376825 12581 21608 32434 N-acetylputrescine Amino acid Polyamine metabolism LC/MS Pos C02714 346741 1090069 1941560 48781 96930 697875 115635 63683 27203 4055678 903787 703793 1446828 526289 341432 644280 226786 1072346 570837 15725 545653 216660 6841397 866117 218580 289819 246117 4432990 356362 31886 27056 28790 292479 4172438 3817486 3490063 1068669 599732 1341778 948585 170369 298805 17342 1609938 745492 349359 1214024 16131 650335 37544 2641654 49514 1105339 625182 1212240 2152432 327752 446274 2732168 N6-acetyllysine Amino acid Lysine metabolism LC/MS Pos C02727 181203 159952 156431 80011 154597 47695 47839 813554 180568 148745 455605 118830 53653 265234 33826 140412 187451 79258 64977 253514 152397 1246598 482447 44639 54285 37347 79630 512221 57890 24112 71081 30564 29061 179573 477253 514415 147066 129438 393694 111207 34233 76255 20225 160272 129621 139109 366975 46374 133027 61364 341697 76643 18272 213587 114384 145286 717508 128412 97742 275365 N-acetylalanine Amino acid Alanine and aspartate metabolism LC/MS Neg C02847 35537 30378 19432 34541 18811 14826 22618 29544 21711 48239 216658 83705 28860 54566 23927 56834 14244 6913 24959 29513 36170 33192 29544 155602 184948 61467 14796 10625 12021 10177 130661 24361 80122 43564 22184 16217 57185 7774 218980 13801 13227 129476 48293 7357 65252 41015 109289 7723 12590 46556 6591 18560 13816 38110 18930 11860 54633 34466 71360 283449 28850 19862 103376 glycerol 2-phosphate Xenobiotics Chemical GC/MS C02979 48761 25371 19925 40798 68157 89005 71479 45081 6857 55488 77279 11922 245128 24951 17564 17163 332098 108599 45081 14667 112610 30186 18867 47905 61782 23839 methionine sulfoxide Amino acid Cysteine, methionine, SAM, taurine metabolism LC/MS Pos C02989 72141 252321 168902 151135 569936 31142 605986 25986 46174 36659 37532 49018 49969 43681 212677 377855 177959 50565 695310 63446 185647 65256 58338 126520 12222 45525 92451 125466 229756 670354 46470 81691 430429 59302 34526 75983 45554 170525 47719 91026 40299 132073 74342 22566 94364 90427 122430 54662 47560 89426 34047 56406 propionylcarnitine Lipid Fatty acid metabolism (also BCAA metabolism) LC/MS Pos C03017 81050 84855 195521 280276 220537 285810 552330 190078 48447 42828 101263 76788 80949 86946 196920 27321 118616 243515 246350 24869 68819 143748 459738 77117 150743 192580 102133 70038 119467 55977 713811 304576 824780 734030 157514 779754 128608 131608 88764 319741 918960 36148 83379 92943 86132 290780 76185 705211 88658 592572 234809 42961 102949 79889 119849 235395 159515 2-hydroxystearate Lipid Fatty acid, monohydroxy LC/MS Neg C03045 252129 42017 23974 29959 36478 11350 20655 121533 89993 100608 154549 95890 61734 60391 23002 80872 17073 16260 17773 52024 17212 64969 19765 25265 111959 115109 26297 27254 19889 51469 16062 81250 52024 261237 80847 27830 20583 138975 471439 258518 40397 28071 23955 85654 17127 210507 73825 149646 280352 65501 38077 23373 32727 37214 227294 33192 57072 155444 55288 35071 905159 186414 44043 182414 N-formylmethionine Amino acid Cysteine, methionine, SAM, taurine metabolism LC/MS Neg C03145 5572 22845 26732 14069 12482 10605 16707 55549 14456 15982 11669 11085 9698 125731 57590 27722 5454 5946 8950 4292 10649 14971 42203 5778 14881 14201 15261 5571 5109 6621 14069 24996 16352 24905 4023 dihomo-linolenate (20:3n3 or n6) Lipid Essential fatty acid LC/MS Neg C03242 36348 17579 342421 380575 152946 159845 477825 315952 549127 252243 91563 14829 339361 142737 7172 81467 8468 137159 23934 16213 146124 177738 544110 62105 209170 185045 674048 202749 48757 12293 5226 130468 45340 239963 81200 28622 878342 198571 690954 121146 168249 285295 150964 42425 99528 125324 110784 16968 1012004 462500 71006 109661 294007 33936 94863 323293 204917 122248 137159 28330 44807 1358754 252783 66749 251919 alpha-hydroxyisocaproate Amino acid Valine, leucine and isoleucine metabolism LC/MS Neg C03264 118698 656595 299878 100332 28160 51276 817504 62390 86663 220413 626183 759491 229234 404731 128653 56300 318991 97930 21243 322475 253617 150359 76400 123234 832534 1356822 885665 14648 95544 75661 86458 1208099 77129 152707 9910 40775 58319 308097 32803 466722 50315 144262 191720 628983 123676 53351 17002 822005 24868 114381 321495 8553 191132 99635 349989 172697 29108 536828 306746 81027 803120 47059 107854 144564 N-acetylphenylalanine Amino acid Phenylalanine & tyrosine metabolism LC/MS Neg C03519 5255 9264 12350 7570 70125 10281 5580 7547 7315 6613 36623 90348 5122 31693 9401 9699 7077 50235 6474 24694 21208 5284 40309 7306 4536 9983 5716 11769 33158 15154 20039 dimethylarginine (SDMA + ADMA) Amino acid Urea cycle; arginine-, proline-, metabolism LC/MS Pos C03626 262172 238142 109118 138382 151761 108692 96342 115504 91718 146584 200166 126195 106651 320078 182382 30940 189908 43945 37316 67265 97701 120133 97582 119551 549503 158848 124460 100427 63436 49519 60668 124332 252740 97444 117704 295482 109169 67180 109118 59018 141944 23113 73805 200384 94361 36282 171381 102279 142037 53272 88120 132655 46500 92434 78428 216395 90097 36204 265556 65769 88399 526518 237279 110787 210071 3-(4-hydroxyphenyl)lactate Amino acid Phenylalanine & tyrosine metabolism LC/MS Neg C03672 36503 122065 31136 861209 788132 411777 91730 353272 209530 1449177 261668 638796 138318 389921 101752 14395 58122 43448 375253 166233 29028 98926 849105 582296 117657 4579449 357208 59456 44880 57076 94280 24881 34921 44366 58839 83053 80964 399931 72713 751701 192367 226294 62307 2959107 108854 183121 32454 179961 107517 76103 150252 58632 46618 115638 148310 47341 32082 486892 65924 652437 137637 134542 11077 15324 222645 96652 51623 111909 2'-O-methylguanosine Nucleotide Purine metabolism, guanine containing LC/MS Pos C04545 36399 40993 43102 29725 11912 29224 112513 20054 30225 137047 23320 23158 dehydroisoandrosterone sulfate (DHEA-S) Lipid Sterol/Steroid LC/MS Neg C04555 7485 13148 21127 7771 96665 6119 20099 17176 40797 6717 7925 16728 37693 21541 6932 28961 24364 19274 13598 14797 57742 3767 11650 15275 8469 23998 16092 4797 35075 26490 27666 17176 22307 22512 4750 23402 3-aminoisobutyrate Nucleotide Pyrimidine metabolism, thymine containing; Valine, leucine and isoleucine metabolism/ GC/MS C05145 57552 110147 57373 65108 19877 79176 156507 100278 573124 253835 97828 91735 21992 31926 99818 118242 38990 154139 223842 74068 38181 39180 36297 38200 553596 482500 279268 98488 87271 124217 117111 386973 38024 61846 27203 115263 76134 72358 81969 77537 85995 59619 70806 85455 77225 150455 204908 148764 dehydroascorbate Cofactors and vitamins Ascorbate and aldarate metabolism GC/MS C05422 33738 53007 28241 49644 9008 38291 33738 phenylacetylglutamine Amino acid Phenylalanine & tyrosine metabolism LC/MS Pos C05597 582998 39702 125136 87584 417946 45538 142242 72980 287688 67613 34533 41133 239388 23132 22426 42865 111049 32981 524735 82440 194129 139691 365783 37296 21025 128450 197999 45261 86017 1015244 59977 150918 54196 23224 373609 80051 18421 149081 33439 74957 183809 619000 28804 82018 394131 236846 36174 90017 170116 129465 15513 phenyllactate (PLA) Amino acid Phenylalanine & tyrosine metabolism LC/MS Neg C05607 13902 150742 58951 437651 177497 122576 767839 151076 169506 706369 474118 956609 108937 223934 77547 94430 24469 50742 64027 337754 15011 147203 681915 383497 77060 2503854 1647087 46205 31469 101137 161905 15769 45927 105152 77338 21510 283941 32628 181134 158389 253104 44347 7854948 91607 188317 29543 393859 68302 71803 32128 48124 43841 127127 105152 20115 38948 147862 199484 509228 63169 340623 14312 21435 200774 126142 74866 134133 3-phenylpropionate (hydrocinnamate) Amino acid Phenylalanine & tyrosine metabolism LC/MS Neg C05629 8350 179891 173693 38040 23255 61999 495679 877127 38040 4559 7031 12422 167344 12248 86283 19345 22567 372025 2-hydroxybutyrate (AHB) Amino acid Cysteine, methionine, SAM, taurine metabolism GC/MS C05984 385129 144519 257871 204656 119086 2404512 112203 403205 238141 36795 232892 59487 79795 131652 132397 326270 81749 400815 97445 50599 126442 608763 46843 100333 75584 354694 117371 217404 650851 491706 519719 106910 204656 219453 537763 927861 77353 328038 102208 51040 82940 1230485 191491 6733673 240956 181269 1171881 scyllo-inositol Lipid Inositol metabolism GC/MS C06153 42044 20130 10695 37275 18139 109831 123396 161243 71158 83883 34715 20637 13028 20544 35121 38780 135733 70472 25603 291841 211392 21648 36254 22985 100206 19819 323162 71693 36935 38898 54506 7115 8710 9139 38697 51554 60734 33421 34935 41630 36254 26712 7901 55012 6439 16569 6909 12810 maltopentaose Carbohydrate Fructose, mannose, galactose, starch, and sucrose metabolism LC/MS Neg C06218 144125 711352 813881 59668 91290 724681 243849 52508 16691 9027 298069 33853 113349 135667 832752 47174 4675 49494 7459 103266 38634 19508 92790 37425 153156 29503 58651 91290 24184 107281 72436 6814 37772 85118 257078 733730 348137 myristate (14:0) Lipid Long chain fatty acid LC/MS Neg C06424 1112115 876483 989442 387290 622652 451062 1465214 217818 845514 369284 1254563 1575087 643993 1684015 1408656 311528 675372 797800 584486 1414924 613414 1277608 211428 343419 674869 113613 2943341 1218052 750545 1080750 779092 652847 464272 772638 1422430 790686 622726 346760 606952 751614 764395 954444 1479862 746316 1101825 700255 959589 798405 585895 423134 463571 717211 497906 934238 1476018 783364 982108 925606 734845 438088 604050 911857 918411 590469 821927 2016464 764819 879339 arachidate (20:0) Lipid Long chain fatty acid GC/MS C06425 14197 29843 15229 83621 34038 26148 47936 36052 26249 10511 23934 20451 59976 101525 45283 48176 125755 30050 15466 72768 38501 37313 106245 54550 47710 16624 17232 57660 20918 10824 178321 244064 13638 34791 linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Essential fatty acid LC/MS Neg C06427 25587 12941 39041 39196 33982 24937 18095 52997 49781 83108 31205 11308 44009 42471 20994 22160 10287 65387 20359 103583 19343 12765 56675 70085 13313 11387 25015 39418 24009 10448 92906 21743 33789 86508 55099 45611 38832 27643 20743 37724 32594 12783 105319 31412 21208 16491 16081 60010 21210 23080 895012 45824 47145 50841 50119 18739 16006 185018 356115 24496 46690 docosahexaenoate (DHA; 22:6n3) Lipid Essential fatty acid LC/MS Neg C06429 13913 82123 55195 94892 32331 118674 46451 50906 50930 60888 13085 14341 21965 42562 106227 74491 33698 114033 38205 12691 12968 22425 152991 26910 102905 27032 40886 130910 58540 10571 82943 114042 15469 55151 49200 18248 140602 14393 74128 24639 390991 305306 40928 57712 4-acetamidophenol Xenobiotics Drug LC/MS Pos C06804 410875 285644 92558 630943 390081 304587 253354 490446 776115 1262860 4-acetaminophen sulfate Xenobiotics Drug LC/MS Neg C06804 46386 3670 4179 56710 85105 86729 53847 38926 15468 59932 491457 5691 phenylacetate Amino acid Phenylalanine & tyrosine metabolism LC/MS Neg C07086 11059 74365 200072 8553 48836 118057 78526 199010 32498 20814 51848 48759 12308 48914 47422 18118 58145 1,5-anhydroglucitol (1,5-AG) Carbohydrate Glycolysis, gluconeogenesis, pyruvate metabolism GC/MS C07326 125687 104965 138593 180978 580507 547903 314103 89020 64862 194773 12108 71035 11495 463749 290982 1146410 51980 201174 10359 14366 107563 32299 85019 55302 876760 549344 303427 471177 61234 89472 28131 192828 108389 36722 52608 102332 63238 277977 742946 106264 414800 21523 98253 theobromine Xenobiotics Xanthine metabolism LC/MS Pos C07480 132980 370514 355802 52876 241382 34586 72592 290205 481766 29528 67433 80837 107818 77351 170683 67035 70007 138556 32502 28887 22455 27194 35247 15706 151527 28208 64817 58434 64847 32159 181352 140590 87868 23095 39632 88143 37020 68833 106454 70046 69029 72051 40474 caffeine Xenobiotics Xanthine metabolism LC/MS Pos C07481 37887 787431 926700 371957 583858 347889 108282 166997 450900 43893 111887 94972 267564 282204 149498 502814 251264 143668 162319 402292 343671 293973 130661 139498 47999 242289 99385 68923 511326 221979 152320 102204 87277 152993 156482 256123 106231 71148 71348 463048 311388 815240 213147 126999 87886 54595 274063 257059 223125 113672 63209 84306 199759 23835 61762 111149 69460 azelate (nonanedioate) Lipid Fatty acid, dicarboxylate LC/MS Neg C08261 10638 11594 8596 10514 10782 9594 9342 9565 10151 9003 13076 11032 8492 13031 11505 7379 10837 9232 9580 12409 9659 11151 7922 9483 5797 5392 11019 9923 9726 8849 7415 6975 8571 7713 14170 9167 8291 10116 7670 11982 7500 14081 14324 12494 8764 14749 7772 6294 5942 10592 8688 8711 8789 12418 17008 10100 11498 116622 9422 9693 12601 9542 8283 10151 6779 16248 10089 12927 lignocerate (24:0) Lipid Long chain fatty acid GC/MS C08320 10588 24282 6816 58969 43922 23076 27707 56830 4056 19375 18451 39095 50242 23896 142243 62992 34041 13058 50474 151163 51394 14939 53245 100823 77320 13270 28687 68281 22072 111175 60252 68254 26091 11517 22848 20351 120511 12297 34041 9796 209055 49082 33220 myristoleate (14:1n5) Lipid Long chain fatty acid LC/MS Neg C08322 15426 15238 26890 13268 16404 12929 41538 11926 20614 42530 18300 26808 9694 22197 12850 13941 23398 22669 36374 14184 16726 12342 9549 47087 24997 21128 14322 9650 18153 14492 16631 20941 14368 18534 15767 25326 34135 25550 20936 22709 25308 12987 13620 15452 14560 9523 24464 35708 20728 19157 17181 15734 16821 14317 34848 15649 12110 33124 82047 15210 7178 palmitoleate (16:1n7) Lipid Long chain fatty acid LC/MS Neg C08362 762876 451424 480496 537651 448451 381082 1002627 203593 1073190 482399 2487972 922408 390830 1563202 1017751 222729 458725 431198 419424 940909 456582 596851 126597 478240 310156 101584 4582731 1154004 507494 751343 504699 252610 315213 325412 2506124 696544 346337 1231573 444015 470423 688442 936695 897186 1031252 497170 335085 683170 1047186 228189 493549 433726 301230 265082 489636 995253 299979 649037 1147112 690600 401276 626449 663655 416969 421054 1482785 2041451 406700 736987 cis-vaccenate (18:1n7) Lipid Long chain fatty acid GC/MS C08367 176040 59321 104460 27226 29414 96488 86240 25149 31610 34071 9355 30450 50543 72648 274581 299128 43040 59812 34856 23978 17021 83888 23534 164506 52668 56011 13203 68474 57372 51818 26139 153676 32150 13761 106527 12109 63481 12813 45400 44642 13046 286892 63785 47680 tryptophan betaine Amino acid Tryptophan metabolism LC/MS Pos C09213 109714 34592 173541 91479 226287 302578 95277 117324 185705 69215 170417 140608 909099 521392 64772 167459 46563 34193 36084 151691 378688 279107 403201 1173688 385692 375480 306670 18807 39870 26955 58450 129111 34443 48640 125227 45650 102812 487916 289400 103836 59901 80101 213694 80443 26286 97799 264344 115593 185536 117381 368295 50345 80083 344890 324691 60979 37045 32827 44396 47814 stachydrine Xenobiotics Food component/Plant LC/MS Pos C10172 1116259 372800 320882 39018 87248 1202768 25389 390334 299862 755793 183848 72522 1122305 46041 108420 299470 40421 763615 286725 592179 191705 639621 2396206 56601 1001146 173651 101211 122364 917016 173240 45903 249275 768502 147655 44453 219272 263177 513709 38487 219596 49084 59078 24168 117529 157119 439149 50354 75364 781271 106839 175992 215185 218585 86061 217448 48044 224553 69367 benzoylecgonine Xenobiotics Drug LC/MS Pos C10847 83516 1115833 20314 958511 83516 75230 leucylleucine Peptide Dipeptide LC/MS Neg C11332 4446 11418 24160 41149 46614 40632 49729 16995 14642 30397 113244 203121 25129 28482 46669 3605 8301 13040 5400 54532 41104 39564 7672 61192 18249 73820 8446 13423 31158 16025 11699 14499 7151 24645 32723 498223 25422 5976 16670 paraxanthine Xenobiotics Xanthine metabolism LC/MS Pos C13747 53725 25224 97599 74644 338962 100499 79653 134336 18330 23790 16969 31225 65808 111477 43865 105101 26942 107739 69550 122500 58549 20358 97842 72202 115682 41821 35231 53678 69239 118490 22457 110022 52367 57663 69873 125200 58549 18711 25011 55172 70130 105295 65757 27191 49404 13-HODE Lipid Fatty acid, monohydroxy LC/MS Neg C14762 49840 160750 156312 238047 44591 68834 54957 31464 54349 83736 1070722 2375972 93666 245424 58197 21168 978120 69521 46661 183591 22142 149002 40484 770841 189164 8353 6191706 206070 74741 128031 50850 30763 37896 182345 1505057 53337 16967 66974 21469 13594 159250 65334 557173 275604 92324 17264 584034 336535 12120 40093 8021 120274 17768 23687 173103 17294 81410 185295 913279 66391 11899 375826 65368 119117 432994 451944 22759 71626 1,7-dimethylurate Xenobiotics Xanthine metabolism LC/MS Neg C16356 12644 4746 4194 22360 4299 8934 6141 5445 7436 4345 8037 16342 7436 17811 6111 22972 8148 10831 12534 4558 4944 8514 21873 4967 docosapentaenoate (n3 DPA; 22:5n3) Lipid Essential fatty acid LC/MS Neg C16513 19032 15466 176749 97165 45393 106516 77689 92990 146676 47621 16318 21250 125269 61990 18153 13815 40958 39495 52179 57153 174052 35831 35527 231676 76111 10692 24130 10589 40933 21700 19967 165159 21175 43176 18997 52163 99148 99912 29466 56493 77460 13520 64914 15672 25186 4461 514732 104563 29717 48543 dihomo-linoleate (20:2n6) Lipid Long chain fatty acid LC/MS Neg C16525 49518 99162 49683 184509 264070 155718 195600 441972 270423 401092 845936 576265 57906 380449 102129 424742 49183 100498 51828 22087 239271 68909 541348 119489 75030 1003617 999167 188429 59773 34691 14502 101890 106779 711613 71022 25953 383454 217665 156895 155718 196546 275330 200241 73018 30461 391232 189542 13263 733850 303923 110399 124378 86734 608596 25537 126218 211644 851526 88330 82466 481216 52320 88102 2357481 264209 40974 310322 docosadienoate (22:2n6) Lipid Long chain fatty acid LC/MS Neg C16533 20428 22774 46551 43328 36577 35274 65514 78378 96174 155680 107573 53763 11373 71388 6513 19690 35890 10535 105419 21846 18603 285592 134174 32634 14666 20331 43328 130679 41226 77879 50276 40871 49921 77101 98174 95906 29341 8268 52691 36664 248483 91321 82373 44831 17315 123048 14049 37890 58437 204555 19013 17838 100489 20860 730889 34357 8008 77689 pentadecanoate (15:0) Lipid Long chain fatty acid LC/MS Neg C16537 733478 414749 276719 430641 256834 897976 141090 746813 785229 814211 432970 978253 817236 148206 442523 590844 426324 870525 394228 379102 111764 263552 397319 66111 1795333 720323 622103 531562 270676 449232 842210 332758 348266 476220 451173 482883 656206 1149894 571835 582452 350284 562512 576063 221505 427920 366733 382293 308560 559655 854606 435946 499478 807267 411087 336219 411301 589666 468038 373230 733685 802215 424560 550806 threitol Carbohydrate Nucleotide sugars, pentose metabolism GC/MS C16884 53227 20757 245750 102868 19640 50999 343017 104352 54213 43630 20759 14404 9544 77946 13747 43630 18742 51053 8103 71161 11902 32359 22693 209123 49141 54135 saccharin Xenobiotics Food component/Plant LC/MS Neg D01085 7144 13749 4073 4916 29665 21410 1-stearoylglycerol (1-monostearin) Lipid Monoacylglycerol GC/MS D01947 17805 9119 43087 13354 28804 9688 3765 31830 47743 126035 23521 9739 36697 8512 17460 20663 15683 8413 11709 25215 32742 10026 48577 144085