metabolite_name S00014740 S00014741 S00014742 S00014743 S00014744 S00014745 S00014746 S00014747 S00014748 S00014749 S00014750 S00014751 S00014752 S00014753 S00014754 S00014755 S00014756 S00014757 S00014758 S00014759 S00014760 S00014761 S00014762 S00014763 S00014764 S00014765 S00014766 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID 19174 16717 13124 12807 20625 3233 17605 22704 16837 14071 14829 18202 12017 13581 14305 17457 14497 14013 21052 17202 24549 18653 10318 20872 8856 9344 1-METHYLADENOSINE 85791 58076 79542 104072 99225 126421 122508 91740 71467 85743 121211 137268 93594 101496 80174 121406 93589 123268 110079 96909 91002 120240 112814 113152 112073 101114 2-OXOADIPIC ACID 1438 11402 3-DEHYDROXYCARNITINE 367576 288629 528954 37832 481411 454163 544248 382733 481132 424489 502869 431194 346875 393546 387406 225041 47680 449167 387482 450923 517462 448840 339277 603028 407700 3-METHOXYTYROSINE 37593 34147 36690 50978 42164 45503 37165 24326 30494 33285 45627 40864 32410 31177 25698 42757 44737 36938 29043 32786 37381 35099 27494 28207 3ALPHA-HYDROXY-5BETA-CHOLANATE 38411 23470 14656 20251 24003 15329 16142 16290 23356 33619 41675 37379 9879 11709 7962 4-ACETAMIDOBUTANOATE 7288 64104 69824 60767 78320 79222 86625 76573 81447 99353 92006 117223 69386 123228 90453 96085 89126 98927 63088 102231 54478 111175 44829 69404 4-QUINOLINECARBOXYLIC ACID 13706 11799 38697 16674 17832 52430 69415 41203 12252 23795 30988 19101 55305 19794 28637 21391 30487 29790 55652 20997 32661 22934 39588 31734 38825 30213 5-AMINOPENTANOIC ACID 633959 1752790 1692602 2074082 1072630 1503716 1716508 2105553 34020 2254745 1585350 1567394 2503083 1532231 2004921 2963207 304907 1384320 1584585 2065675 2537219 1739505 1343568 2267563 2205449 1874066 2083602 5-HYDROXYTRYPTOPHAN 45323 25933 53592 48331 40833 32801 46303 5-OXOPROLINE 2402808 2391160 2608910 2859663 3288017 2748692 2262711 3609234 2288981 1850999 2690503 2752938 2448499 2457599 2794387 2528303 2396329 2937732 2242160 3406870 3234281 3224710 2265771 2603999 2588368 2369410 ADENOSINE 6747 5761 7002 390501 8000 6386 7964 6917 4640 5473 8935 6501 7469 7273 46616 8171 5695 ALLOTHREONINE 9422 52104 57008 36378 12322 34558 69753 9950 49370 11638 68053 32777 38657 47907 39249 96433 12443 34040 33809 38592 9877 AZELAIC ACID 120856 84642 123474 132939 198028 370149 146584 127181 30515 123392 126424 110437 128685 133042 169602 110413 105959 98454 118363 161545 165640 145639 100417 161473 145124 136086 126761 BILIRUBIN 291786 162359 180918 271091 84542 88752 75403 138902 54466 58481 266637 290803 175482 253769 59293 51134 30602 305863 69911 31745 106201 110789 77846 202799 83743 114299 CAFFEINE 708645 14700000 18800000 23800000 19500000 11200000 723333 8337008 9462934 11900000 3250908 11800000 10900000 491671 4495837 9306741 27600000 6289301 11300000 23400000 9913839 9935282 5973442 11700000 9999861 8369306 CORTISONE (M+H) 103169 111158 69065 78951 70414 43395 37063 51112 67618 123179 94870 70103 91009 51077 82706 80568 106749 108626 57916 269026 63094 100266 44314 CREATINE 489796 655414 682727 320612 850528 234044 634091 19676 521272 353732 646212 449338 575130 732961 601824 387728 592923 1012730 256120 952245 1427554 CREATININE 23583 38409 28432 41734 42895 9154 33506 33450 36024 19237 26775 4325 30412 39819 35834 19073 46093 60154 D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE) 9211 7954 7279 171896 3755 51520 20006 29055 6402 7094 17488 145765 26419 66773 15401 9180 39159 7177 21340 19179 21877 37679 1750 17473 D-MANNITOL 160501 1019 67913 D-ORNITHINE C00515 21300 35525 44251 26492 26125 23030 29940 52221 40649 25760 19114 25943 27441 35571 28012 26875 22694 28690 33200 44526 33881 33747 36820 36616 21772 38768 DIMETHYL MALEATE 54708 53165 34968 43610 43722 42321 46158 41045 48119 65017 46967 44135 58058 46478 32893 30065 46265 43700 41810 57342 53960 37855 47453 34807 46833 DIOCTYL PHTHALATE (M+H) 400433 551257 361359 567957 421512 397755 527203 588319 417729 477936 539209 395227 394202 597162 416650 420112 377946 378312 447530 417592 429984 587242 687378 480687 488999 418056 791003 DL-PIPECOLIC ACID 694799 1066523 1435808 755508 1226687 846585 882553 1012115 1510479 1412703 1119140 725506 699595 857398 1734182 963830 1439555 1456771 1213187 974538 894064 1098326 986462 1785795 893549 736998 ELAIDIC ACID 34416 30548 43328 GLUTAMATE 91855 10296 49794 25654 53987 36802 60749 67889 7371 33144 46042 56968 38258 36048 66886 28368 6373 GLUTAMINE 89601 228024 150362 245383 95229 193646 193285 186609 32591 181165 127640 226730 189286 121833 157181 200409 188230 96848 249103 201519 261238 223026 244197 180658 164740 175232 207068 GUANINE 112272 95821 133391 122260 153470 139021 102928 138890 115999 127421 112777 121881 140852 136269 115771 112536 79603 134345 129095 161031 132250 139798 133233 146432 123273 142297 HIPPURIC ACID 184323 1327745 1146625 1178178 3298190 3371171 1534732 1329794 1538564 1253176 729548 2231454 696126 320974 556874 185117 3633851 1982310 1934593 3193515 1876254 2634033 678452 1915344 6813864 1817530 HYPOXANTHINE 2049198 3459075 2802127 2160542 1961739 1533718 4161278 2237361 1614 2093812 1522370 2431881 2143517 2540930 1872268 2074321 1701954 2363486 2135933 1996566 953013 1282090 3482063 1906461 3399441 1403575 2305753 ISOLEUCINE 17500000 14200000 17400000 17500000 18500000 17200000 15500000 19900000 21573 16300000 16600000 17200000 18500000 19000000 20300000 15900000 16600000 13700000 19100000 15900000 20600000 18300000 16800000 16200000 18900000 19000000 20000000 KYNURENINE 607583 351364 666308 1030522 994955 776028 732607 1652 749651 927366 706492 815229 765226 873764 791808 630092 552190 965778 978845 794223 679526 742998 735849 905795 938384 1165909 L-CARNITINE 2985581 2053125 2259543 2154383 1544592 2413167 3197922 2915789 35194 4486232 2943553 3424329 4073963 4525545 2079683 2103729 2142571 2003840 3490803 2739348 1582203 5296418 3131991 3039658 2749303 3573166 3363486 L-NORLEUCINE 17500000 14200000 17400000 17500000 18500000 17200000 15500000 19900000 20239 16300000 16600000 17200000 18500000 19000000 20300000 15900000 16600000 13700000 19100000 15900000 20600000 18300000 16800000 16200000 18900000 19000000 20000000 L-THYROXINE 42390 27499 35280 45074 35044 33355 33027 39175 36185 43748 37774 47844 34281 42369 41890 44549 37775 47193 41008 69708 36958 43393 28390 33069 43165 35227 LINOLEIC ACID 72387 57554 65953 29160 66746 17934 66569 44867 53277 93849 70326 32936 14325 40229 37075 38090 35458 84574 33520 41243 63132 69110 62501 LYSINE 82195 75752 101610 85513 87239 90811 90065 117051 4009 74302 86608 95013 73434 86229 98055 90113 70693 60417 95408 76212 92738 88206 71781 70810 89327 84990 101222 N-ACETYL-D-TRYPTOPHAN 6826 10480 18783 20973 28646 13939 37322 18364 21976 18414 16877 13215 10112 6162 13092 6188 16723 23376 14946 17266 30488 20388 23727 22927 16999 28137 N-ACETYL-DL-METHIONINE 12201 6376 12906 21231 19091 8103 4174 25649 14972 12321 11515 9790 8265 6696 9947 13080 12326 20171 17514 12431 38474 N-ACETYLLEUCINE 10998 15466 27762 12631 32329 21098 16006 21134 17468 21686 12351 14846 15029 14326 13776 9957 28393 24347 13781 33712 13258 15364 13016 25542 21016 23965 N-ETHYLMALEIMIDE 52624 54245 45949 11161 33841 13488 6502 36616 6001 29958 52606 41016 39577 75841 14795 28662 28653 37922 19457 N-METHYLNICOTINATE 6961 893869 910440 1194047 766290 975233 628857 4843 398301 1844459 623720 1905214 582959 692006 542580 456540 596452 O-ACETYLCARNITINE 7150001 6977040 4223577 5411922 5312458 5426922 5746847 5261572 5494 5905390 8235521 5937259 5458334 7132419 5516453 4690094 4622025 3928606 6199684 5814162 5199858 6767140 6532639 4733309 5964545 4125897 5523112 O-METHYLDOPAMINE (3-METHOXYTYRAMINE) 27690 18949 30397 38742 29232 30906 29933 29205 40826 24522 37807 4096 35195 31531 30210 34373 7158 34941 27142 31314 30889 26786 32927 26965 34861 32553 PANTOTHENIC ACID 602750 196623 649912 318448 665013 579571 495121 243302 338684 544156 245754 264616 385734 229712 285972 466812 268975 566484 421497 202848 479091 215044 714969 353308 344915 316625 PARAXANTHINE 105134 1176436 1389006 1255512 1417760 704831 114163 693650 815700 1262149 441320 643376 469064 115801 80520 430193 1482791 528328 990355 1892449 906942 528758 273303 857903 317418 718994 PHENYLALANINE 29800000 22400000 28800000 30200000 29300000 30800000 26000000 29900000 28770 27700000 29800000 27000000 29500000 28400000 31400000 26700000 29800000 26000000 29700000 29200000 34800000 30100000 26900000 27700000 29500000 31600000 31300000 PROLINE 2550423 2039129 4398089 3601199 3856337 2874035 2238585 3377315 25849 4642789 2647076 2662563 3848105 3727517 2632469 2560720 3222841 12334 2800202 5334636 2998021 4633290 3154592 3058434 3423117 3992345 SUBERIC ACID 1276 28564 12362 153280 1018 5708 1136 2184 46733 20979 44654 36598 2043 3303 4478 SUCCINIC ACID SEMIALDEHYDE 1610 8087 2833 2025 5833 1535 5061 3227 2027 7952 THEOBROMINE 629922 2509160 3147229 5562028 4862192 4019066 3418355 4886838 3675624 1539808 879133 15957 539866 489156 188064 2721173 4962834 1260902 2396445 1891731 1907868 882278 763806 2057192 307102 3327624 TRYPTOPHAN 13000000 11300000 16500000 15200000 16000000 15800000 15500000 15400000 5882 18000000 14700000 16000000 13800000 13700000 15100000 14600000 10500000 10700000 15900000 13100000 17000000 15100000 14700000 15100000 17700000 14600000 15500000 TYROSINE 8553264 8818948 12700000 10100000 12600000 11800000 9957504 12800000 6136 13200000 10100000 11100000 10900000 12300000 12500000 10600000 7194356 8822923 12200000 10500000 13600000 12500000 11800000 11500000 13300000 12000000 12700000 URIC ACID 3498506 3134372 2779776 3104433 3416867 3854221 3709194 3756193 3873912 3628408 3529817 3917568 4241028 3193751 3620325 4179194 3634448 4187413 4120645 2762792 3844537 3812098 3970212 3885061 1226303 4149292 URIDINE (M+H) 163936 127229 130133 182601 75794 80479 111191 133499 76474 148469 203079 157238 138456 118062 169335 176956 131081 188576 163484 53229 70872 207236 146421 122659 162526 87613 URSODIOL-2 WATER 26221 20836 5459 89133 10917 12634 VALINE 5656770 4493561 4700888 5210352 5251384 5654016 4529981 5852803 38041 5281903 4901182 5215087 5459609 5489808 6193227 2963207 5317520 4599098 5684277 5122870 5724314 5334283 5069239 5154593 5819318 5724794 5537153 XANTHINE 453498 290733 294364 227200 192002 239338 495202 217839 191352 302970 454839 384554 323084 304964 312418 425980 294649 303045 267298 361011 321276 379190 291617 387926 172158 232484 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID 101.0476 1.208 535 1-METHYLADENOSINE 281.1128 2.993 27476 2-OXOADIPIC ACID 160.0373 0.803 71 3-DEHYDROXYCARNITINE 145.1105 0.702 725 3-METHOXYTYROSINE 211.086 1.981 9307 3ALPHA-HYDROXY-5BETA-CHOLANATE 376.3002 22.195 9903 4-ACETAMIDOBUTANOATE 145.0747 1.812 18189 4-QUINOLINECARBOXYLIC ACID 173.0481 4.948 10243 5-AMINOPENTANOIC ACID 117.0799 0.638 138 5-HYDROXYTRYPTOPHAN 220.0858 1.766 439280 5-OXOPROLINE 129.0431 1.134 7405 ADENOSINE 267.0965 1.77 60961 ALLOTHREONINE 119.0581 0.71 99289 AZELAIC ACID 188.1057 10.717 2266 BILIRUBIN 584.2635 12.142 5280352 CAFFEINE 194.0807 5.864 2519 CORTISONE (M+H) 360.1947 13.358 222786 CREATINE 131.0706 0.668 586 CREATININE 113.058 1.021 588 D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE) 194.0797 0.878 94214 D-MANNITOL 182.0783 0.639 6251 D-ORNITHINE C00515 132.0897 0.511 6262 DIMETHYL MALEATE 144.0427 0.912 5271565 DIOCTYL PHTHALATE (M+H) 390.2775 23.066 8346 DL-PIPECOLIC ACID 129.0791 0.941 849 ELAIDIC ACID 282.2561 22.746 637517 GLUTAMATE 147.0533 0.749 33032 GLUTAMINE 146.069 0.622 5961 GUANINE 151.049 0.972 764 HIPPURIC ACID 179.0587 4.783 464 HYPOXANTHINE 136.0388 1.085 790 ISOLEUCINE 131.0949 1.583 6306 KYNURENINE 208.0857 2.18 161166 L-CARNITINE 161.1059 0.64 10917 L-NORLEUCINE 131.0949 1.583 21236 L-THYROXINE 776.6864 16.142 5819 LINOLEIC ACID 280.2389 22.484 5280450 LYSINE 146.1054 0.512 5962 N-ACETYL-D-TRYPTOPHAN 246.101 7.923 439917 N-ACETYL-DL-METHIONINE 191.0619 4.047 448580 N-ACETYLLEUCINE 173.1055 7.165 75619 N-ETHYLMALEIMIDE 125.0483 3.403 4362 N-METHYLNICOTINATE 137.0472 0.706 5570 O-ACETYLCARNITINE 203.1159 0.912 18230 O-METHYLDOPAMINE (3-METHOXYTYRAMINE) 167.0942 0.946 1669 PANTOTHENIC ACID 219.1109 3.259 6613 PARAXANTHINE 180.0651 4.403 4687 PHENYLALANINE 165.079 2.489 6140 PROLINE 115.0638 0.68 145742 SUBERIC ACID 174.0905 8.145 10457 SUCCINIC ACID SEMIALDEHYDE 102.0327 2.381 1112 THEOBROMINE 180.0661 3.467 5429 TRYPTOPHAN 204.0887 3.572 6305 TYROSINE 181.074 1.295 6057 URIC ACID 168.0287 0.998 1175 URIDINE (M+H) 244.0701 1.329 6029 URSODIOL-2 WATER 392.2905 21.717 31401 VALINE 117.0793 0.858 6287 XANTHINE 152.0338 1.255 1188