#METABOLOMICS WORKBENCH cmartias_20210927_023119_mwtab.txt DATATRACK_ID:2869 STUDY_ID:ST001968 ANALYSIS_ID:AN003209 PROJECT_ID:000000 VERSION 1 CREATED_ON September 27, 2021, 3:33 am #PROJECT PR:PROJECT_TITLE Analytical methodology for a metabolome atlas of goat’s plas-ma, milk and PR:PROJECT_TITLE feces using 1H-NMR and UHPLC-HRMS PR:PROJECT_SUMMARY Metabolomics has been increasingly used in animal and food sciences. Animal PR:PROJECT_SUMMARY health is one of the most important factor that can also alter animal integrity PR:PROJECT_SUMMARY and welfare. Some studies have al-ready investigated the link between health and PR:PROJECT_SUMMARY metabolic profile of dairy animals. These studies in metabolomics often consider PR:PROJECT_SUMMARY a single type of sample using a single analytical platform (Nu-clear Magnetic PR:PROJECT_SUMMARY Resonance or Mass Spectrometry). Only few studies with multi-platform PR:PROJECT_SUMMARY ap-proaches are also used with a single or a multi type of sample, but they PR:PROJECT_SUMMARY mainly consider dairy cows metabolome although dairy goats present similar PR:PROJECT_SUMMARY diseases, that it could be interesting to detect early to preserve animal health PR:PROJECT_SUMMARY and milk production. This study aims to create a metabol-ic atlas of goat PR:PROJECT_SUMMARY plasma, milk and feces, based on healthy animals. Our study describes a Standard PR:PROJECT_SUMMARY Operating Procedure for three goat matrices: blood plasma, milk, and feces using PR:PROJECT_SUMMARY multiple plat-forms (NMR (1H), UHPLC (RP)-MS and UHPLC (HILIC)-MS) that follows PR:PROJECT_SUMMARY a unique sample prep-aration procedure for each sample type to be analyzed on PR:PROJECT_SUMMARY multi-platforms basis. Our method was evaluated for its robustness and allowed a PR:PROJECT_SUMMARY better characterization of goat metabolic profile in healthy conditions. PR:INSTITUTE INSERM PR:LAST_NAME Martias PR:FIRST_NAME Cecile PR:ADDRESS 10 Boulevard tonnelé, Tours, Indre et Loire, 37000, France PR:EMAIL cecile.martias@univ-tours.fr PR:PHONE 0247366351 #STUDY ST:STUDY_TITLE Analytical methodology for a metabolome atlas of goat’s plas-ma, milk and ST:STUDY_TITLE feces using 1H-NMR and UHPLC-HRMS ST:STUDY_SUMMARY Metabolomics has been increasingly used in animal and food sciences. Animal ST:STUDY_SUMMARY health is one of the most important factor that can also alter animal integrity ST:STUDY_SUMMARY and welfare. Some studies have al-ready investigated the link between health and ST:STUDY_SUMMARY metabolic profile of dairy animals. These studies in metabolomics often consider ST:STUDY_SUMMARY a single type of sample using a single analytical platform (Nu-clear Magnetic ST:STUDY_SUMMARY Resonance or Mass Spectrometry). Only few studies with multi-platform ST:STUDY_SUMMARY ap-proaches are also used with a single or a multi type of sample, but they ST:STUDY_SUMMARY mainly consider dairy cows metabolome although dairy goats present similar ST:STUDY_SUMMARY diseases, that it could be interesting to detect early to preserve animal health ST:STUDY_SUMMARY and milk production. This study aims to create a metabol-ic atlas of goat ST:STUDY_SUMMARY plasma, milk and feces, based on healthy animals. Our study describes a Standard ST:STUDY_SUMMARY Operating Procedure for three goat matrices: blood plasma, milk, and feces using ST:STUDY_SUMMARY multiple plat-forms (NMR (1H), UHPLC (RP)-MS and UHPLC (HILIC)-MS) that follows ST:STUDY_SUMMARY a unique sample prep-aration procedure for each sample type to be analyzed on ST:STUDY_SUMMARY multi-platforms basis. Our method was evaluated for its robustness and allowed a ST:STUDY_SUMMARY better characterization of goat metabolic profile in healthy conditions. ST:INSTITUTE INSERM ST:LAST_NAME Martias ST:FIRST_NAME Cecile ST:ADDRESS 10 Boulevard tonnelé, Tours, Indre et Loire, 37000, France ST:EMAIL cecile.martias@univ-tours.fr ST:PHONE 0247366351 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Goat #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - P_200_P1_1 Protocole:P1 RAW_FILE_NAME=P_200_P1_1 SUBJECT_SAMPLE_FACTORS - P_200_P1_2 Protocole:P1 RAW_FILE_NAME=P_200_P1_2 SUBJECT_SAMPLE_FACTORS - P_200_P1_3 Protocole:P1 RAW_FILE_NAME=P_200_P1_3 SUBJECT_SAMPLE_FACTORS - P_200_P1_4 Protocole:P1 RAW_FILE_NAME=P_200_P1_4 SUBJECT_SAMPLE_FACTORS - P_200_P1_5 Protocole:P1 RAW_FILE_NAME=P_200_P1_5 SUBJECT_SAMPLE_FACTORS - P_200_P1_6 Protocole:P1 RAW_FILE_NAME=P_200_P1_6 SUBJECT_SAMPLE_FACTORS - P_200_P1_7 Protocole:P1 RAW_FILE_NAME=P_200_P1_7 SUBJECT_SAMPLE_FACTORS - P_200_P1_8 Protocole:P1 RAW_FILE_NAME=P_200_P1_8 SUBJECT_SAMPLE_FACTORS - P_200_P1_9 Protocole:P1 RAW_FILE_NAME=P_200_P1_9 SUBJECT_SAMPLE_FACTORS - P_200_P1_10 Protocole:P1 RAW_FILE_NAME=P_200_P1_10 SUBJECT_SAMPLE_FACTORS - P_200_P2_1 Protocole:P2 RAW_FILE_NAME=P_200_P2_1 SUBJECT_SAMPLE_FACTORS - P_200_P2_2 Protocole:P2 RAW_FILE_NAME=P_200_P2_2 SUBJECT_SAMPLE_FACTORS - P_200_P2_3 Protocole:P2 RAW_FILE_NAME=P_200_P2_3 SUBJECT_SAMPLE_FACTORS - P_200_P2_4 Protocole:P2 RAW_FILE_NAME=P_200_P2_4 SUBJECT_SAMPLE_FACTORS - P_200_P2_5 Protocole:P2 RAW_FILE_NAME=P_200_P2_5 SUBJECT_SAMPLE_FACTORS - P_200_P2_6 Protocole:P2 RAW_FILE_NAME=P_200_P2_6 SUBJECT_SAMPLE_FACTORS - P_200_P2_7 Protocole:P2 RAW_FILE_NAME=P_200_P2_7 SUBJECT_SAMPLE_FACTORS - P_200_P2_8 Protocole:P2 RAW_FILE_NAME=P_200_P2_8 SUBJECT_SAMPLE_FACTORS - P_200_P2_9 Protocole:p2 RAW_FILE_NAME=P_200_P2_9 SUBJECT_SAMPLE_FACTORS - P_200_P2_10 Protocole:p2 RAW_FILE_NAME=P_200_P2_10 SUBJECT_SAMPLE_FACTORS - P_200_P4_1 Protocole:P4 RAW_FILE_NAME=P_200_P4_1 SUBJECT_SAMPLE_FACTORS - P_200_P4_2 Protocole:P4 RAW_FILE_NAME=P_200_P4_2 SUBJECT_SAMPLE_FACTORS - P_200_P4_3 Protocole:P4 RAW_FILE_NAME=P_200_P4_3 SUBJECT_SAMPLE_FACTORS - P_200_P4_4 Protocole:P4 RAW_FILE_NAME=P_200_P4_4 SUBJECT_SAMPLE_FACTORS - P_200_P4_5 Protocole:P4 RAW_FILE_NAME=P_200_P4_5 SUBJECT_SAMPLE_FACTORS - P_200_P4_6 Protocole:P4 RAW_FILE_NAME=P_200_P4_6 SUBJECT_SAMPLE_FACTORS - P_200_P4_7 Protocole:P4 RAW_FILE_NAME=P_200_P4_7 SUBJECT_SAMPLE_FACTORS - P_200_P4_8 Protocole:P4 RAW_FILE_NAME=P_200_P4_8 SUBJECT_SAMPLE_FACTORS - P_200_P4_9 Protocole:P4 RAW_FILE_NAME=P_200_P4_9 SUBJECT_SAMPLE_FACTORS - P_200_P4_10 Protocole:P4 RAW_FILE_NAME=P_200_P4_10 #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY P1 : Blood:MeOH:CHCl3 1:1:1 P2: Blood:MeOH:CHCl3 1:2.5:2.5 P4: Blood:MeOH:CHCl3 TR:TREATMENT_SUMMARY 1:8 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters CH:COLUMN_NAME Waters Cortecs (unbonded silica 1.6µm 100 A 150x2.1mm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS SI MS_METABOLITE_DATA_START Samples P_200_P1_1 P_200_P1_2 P_200_P1_3 P_200_P1_4 P_200_P1_5 P_200_P1_6 P_200_P1_7 P_200_P1_8 P_200_P1_9 P_200_P1_10 P_200_P2_1 P_200_P2_2 P_200_P2_3 P_200_P2_4 P_200_P2_5 P_200_P2_6 P_200_P2_7 P_200_P2_8 P_200_P2_9 P_200_P2_10 P_200_P4_1 P_200_P4_2 P_200_P4_3 P_200_P4_4 P_200_P4_5 P_200_P4_6 P_200_P4_7 P_200_P4_8 P_200_P4_9 P_200_P4_10 Factors Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:p2 Protocole:p2 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 12-Hydroxydodecanoic acid 71073E-05 67615E-05 757781E-05 592334E-05 689106E-05 703983E-05 607511E-05 507865E-05 605457E-05 660726E-05 611517E-05 920045E-05 779185E-05 514877E-05 656743E-05 67435E-05 510722E-05 562444E-05 335841E-05 40956E-05 0000186729 546816E-05 606903E-05 735558E-05 641298E-05 164962E-05 854746E-05 277779E-05 49904E-05 506051E-05 1-Hydroxy-2-naphthoate 383576E-05 326707E-05 303672E-05 291268E-05 359108E-05 325967E-05 333556E-05 151475E-05 281498E-05 340479E-05 84392E-06 410682E-06 843465E-06 510786E-06 963957E-06 542708E-06 318615E-05 404086E-06 482021E-06 866498E-06 2',4'-Dihydroxyacetophenone 0000351685 0000115324 000016522 0000136798 0000115491 0000116636 0000442823 0000116842 94812E-05 0000134985 2-Aminophenol 620228E-05 572422E-05 669064E-05 425115E-05 525911E-05 496627E-05 474374E-05 194426E-05 44904E-05 517389E-05 306433E-05 537504E-05 459886E-05 32285E-05 458431E-05 452194E-05 211361E-05 319325E-05 100996E-05 102437E-05 943465E-05 825721E-06 382496E-05 249946E-05 107035E-05 143352E-05 525552E-05 562995E-06 208979E-05 367718E-05 3-(2-Hydroxyphenyl)propanoic acid 0003779364 0003395398 0004592442 0003264856 0004525579 0004443056 0004622484 0003013038 0004216619 0004569179 0003496766 0004799632 000370089 0003343641 0004190231 0003736098 0002924579 0003096091 0000902882 0001087928 0001454359 00012395 0001308404 0001654296 0001576032 0001189504 0002381003 0001304155 0001197789 0001257017 3,4-Dihydroxybenzeneacetic acid 0000165078 0000136399 0000204221 0000126852 0000176869 0000169887 0000211014 856662E-05 0000171217 000018386 000011195 0000197149 0000158471 0000100606 0000161034 0000162149 723013E-05 0000100025 800603E-05 0000103115 0000119484 209217E-05 504538E-05 375865E-05 335311E-05 307907E-05 0000106973 314042E-05 259569E-05 423254E-05 3-Aminoisobutanoic acid 0000107979 0003683558 0001976034 0003976047 0003679711 0002308619 738092E-05 000309195 0003288924 0002512911 3-Hydroxybenzoic acid 0043538069 0035805168 0046958341 0035463092 0047730404 0044937093 0046845729 0018765834 0041758652 0044801773 0029769422 0048557373 003807423 002586852 0042992699 0040326612 0016806502 002402157 0003763948 0007020751 0019814087 000371849 0007116714 0003725613 0003772409 0005206754 0025186358 0003937191 0003499069 0005570964 3-Hydroxycapric acid 479174E-05 401348E-05 534308E-05 437292E-05 4656E-05 454227E-05 520275E-05 30776E-05 410852E-05 452154E-05 445721E-05 579022E-05 484962E-05 419008E-05 519379E-05 589386E-05 349037E-05 442347E-05 336999E-05 386929E-05 685854E-05 0000125939 335385E-05 549964E-05 474725E-05 0000164617 000066647 0000125838 0000110481 320312E-05 3-Hydroxymethylglutaric acid 0010972775 0009743502 000876532 0009448708 0008770594 0009190751 0009032659 0011176235 0009592212 0008964177 0010538446 0009288268 0008353842 0010608381 0009240829 0009038938 0011129529 0010884229 0014600149 0014823931 0010064815 0009623129 0009703877 0009587381 0009262237 0009883678 0008574873 000973589 0009826173 0010045504 3-Methyldioxyindole 209802E-05 161964E-05 22303E-05 209551E-05 172479E-05 167334E-05 443804E-05 215228E-05 169232E-05 210709E-05 4-Acetamidobutanoic acid 0000572549 0001261427 0000867177 0001933565 0001766875 0001277077 0000733665 0001254674 0001272434 0001032875 4-Heptenal diethyl acetal 83745E-05 297485E-05 239037E-05 0000108407 213267E-05 0000141632 840921E-06 0000107107 125614E-05 0000110993 4-Hydroxybenzoic acid 0019874527 0003729039 0007116714 0003756746 0003863815 0005206699 0025251562 0004005232 0003522107 0005570959 5-Hydroxyindoleacetic acid 223593E-05 236039E-05 226732E-05 218697E-05 24544E-05 234729E-05 208775E-05 343647E-05 238044E-05 248372E-05 275105E-05 207476E-05 19556E-05 298088E-05 216544E-05 25309E-05 347235E-05 326758E-05 300683E-05 29336E-05 Acetoacetic acid 0006496734 0006050373 000545371 0006134511 0005569183 0005843342 0005786145 0007070703 0006010548 0005702103 0006608362 0005908549 000524738 0006568267 0005771965 0005600093 0006808708 0006694075 0009216416 0009133977 0008900978 0008051524 0008411404 0007863792 0007880099 0008417578 0007347657 0008326397 0008467782 0008581021 Adenosine 0000140878 0000134486 0000107164 0000129456 0000123442 0000112887 0000121686 0000105885 0000136299 0000120053 555653E-05 0000114549 384246E-05 979479E-05 0000126181 0000110553 000010907 362358E-05 455417E-05 0000157268 719932E-05 444492E-06 831871E-06 216385E-06 152711E-06 304293E-06 321026E-06 183985E-06 538297E-06 626768E-06 Adipic acid 0000250315 0000699903 0000534956 0000796673 0000740673 0000507757 699271E-05 0000703996 00007027 0000532977 Alpha-D-Glucose 0084084564 0079296841 0069999982 0075770246 0071378674 007471205 0073096772 0090058317 0077601664 007173288 0085963913 0074564805 0072127092 008715224 0075743349 0070241917 0089504391 0080555652 0120357077 011946954 0061301401 0059815501 0060472433 0059695217 0059690182 0062537875 0053291446 0060513045 0060553519 0061516399 Azelaic acid 0000204504 0000160898 0000203524 0000154057 0000198026 0000223463 0000318012 0001106456 0000233494 0000180371 0000640814 0000216451 0000196953 0000779027 0000240707 0000216875 0001281088 0000823894 0001401482 0000843728 000191051 0002495017 0001845911 0003758063 0003448416 0001718492 0000329991 0002679661 0002505536 0002061455 Benzoic acid 0000835028 0000178869 0000164928 0000184008 0000161283 0000126618 0000251022 0000107597 0000112194 0000127289 Benzyl alcohol 0005134249 0004739637 0009063308 0007574163 0008920575 0008558814 0008660408 0003412575 0007384389 0008621578 0005640893 0009067699 0007181154 0005048545 0008885847 0007570916 0003787467 000444219 0001564702 0002533685 0004593113 000084551 0002019139 0001162355 0001130023 0001174791 0006699619 0001094602 0000771895 0001689422 Butyric acid 663173E-05 0001135063 0000872174 0000839157 0001296216 0001178164 0000139566 0001048904 0001378161 0000862324 Caffeic acid 0000145239 0000129794 0000153189 784316E-05 0000159257 000015109 000014983 0000106313 0000136185 0000147018 949288E-05 47048E-05 61703E-05 462737E-05 504591E-05 285685E-05 881176E-05 441245E-05 49012E-05 492771E-05 Caproic acid 0000254828 0000131712 0000241769 0000314008 0000287814 0000105946 0000202688 0000675157 0000202833 000013573 0000382433 0000116312 0000377906 0000565683 0000204784 0000141436 0000543306 0000936051 0000895098 0000676592 426293E-05 0000344397 0000190516 000032432 0000339771 0000121399 286544E-05 0000330583 0000320144 0000244967 Caprylic acid 104283E-05 331332E-05 22622E-05 442785E-05 390362E-05 173312E-05 426277E-06 325868E-05 347875E-05 267002E-05 Chenodeoxycholic acid 0000776554 0000418561 0000552578 0000573156 0000532735 0000373442 0001743085 0000453977 0000363006 0000503077 Cholic acid 0003182067 0002557375 0002956039 0003264371 0003110797 000311926 0005145045 0002667709 0002658295 0002572633 Citrulline 000098002 0010664486 0007372706 0014748669 0011738466 0007302033 0001525708 0009287627 0009855937 0008088803 Cortisone 174896E-05 152662E-05 15705E-05 153521E-05 162253E-05 135283E-05 12344E-05 153024E-05 216488E-05 180258E-05 161856E-05 200761E-05 134978E-05 115362E-05 159698E-05 127776E-05 171647E-05 165162E-05 52337E-05 564474E-05 101566E-05 291264E-05 274799E-05 361422E-05 40613E-05 223278E-05 388166E-05 348288E-05 265108E-05 321003E-05 Deoxycholic acid 0000679122 0000621854 0000981595 0000587058 0000887084 0000921095 0000704922 0000453783 0000818121 0000931194 0000584664 0000926865 0000664912 0000553774 0000875548 0000683516 000042528 0000464973 0000242734 0000371335 0000767118 0000414411 0000546679 0000566256 0000527237 0000373442 0001743085 0000453977 0000359286 0000503077 Deoxycytidine 0000196246 000017944 0000157707 0000169254 0000163313 0000170461 0000166802 0000126303 0000169812 0000160273 0000124814 0000149655 000021483 0000119754 0000160454 000015611 0000122215 763872E-05 316175E-05 0000173826 Deoxyguanosine 0000140878 0000134486 0000107164 0000129456 0000123442 0000112887 0000121686 0000105885 0000136299 0000120053 122584E-05 0000114549 384246E-05 979479E-05 0000126181 0000110553 000010907 103282E-05 455417E-05 0000157268 728083E-05 444492E-06 831871E-06 383678E-07 213867E-06 304293E-06 186487E-06 183985E-06 538297E-06 626768E-06 Dihydroxyacetone phosphate 0000701085 0000379854 0000384547 0000672196 0000511208 0000907043 0000396001 0000508083 000038899 0000254975 0000677541 00005795 0000744779 0000548791 0001041772 0000326482 0000256289 0000539304 0000295053 0000447257 0010982245 0002079275 0000828866 0000158994 0000164701 0000632788 0000990352 0000221961 0000127466 000016045 D-Lyxose 0000162967 00010312 0000634874 0001023056 0001007763 0000589881 0000167032 0001003684 0001009671 0000740573 D-Mannose 0065441493 0063951941 0064964496 0064372083 0062281715 0066493806 0056729288 0064794485 0065411941 0066041388 Elaidic acid 651644E-05 305854E-05 460207E-05 386991E-05 396153E-05 484016E-05 672438E-06 1903E-05 305742E-05 306078E-05 164508E-05 275001E-05 264436E-05 153285E-05 257945E-05 300019E-05 866153E-06 161081E-05 165015E-05 337274E-05 415052E-05 236504E-05 0000119677 378934E-05 350718E-05 554922E-05 0000472747 422677E-05 214895E-05 843877E-05 Ethylmalonic acid 0000145035 0000472651 0000415754 0000254703 0000440064 0000407868 499003E-05 000041999 0000519442 0000365989 Galactitol 0000243261 0000273104 000019434 000025009 0000227468 0000241108 0000268832 0000359433 0000229543 0000208088 0000267826 0000226265 0000193604 0000308104 0000206544 0000213683 0000342135 0000264281 0000583963 0000543979 Gluconic acid 253121E-05 0000259009 000022931 0000108043 0000143806 0000242035 924645E-05 000026034 0000243574 0000286165 Glutaric acid 733516E-05 0001109319 000081543 000159627 0001195564 0001029868 0000121713 0000928307 0001179901 0000766843 Glycerol 3-phosphate 342557E-05 0000528741 0000199959 0000796225 0000604693 00002353 164771E-05 00004011 000043018 0000277636 Guanine 0000152728 0000147934 0000136233 0000138986 0000137318 0000137229 0000135113 928588E-05 0000151667 0000144104 0000131509 0000148541 000015231 0000104109 0000145768 0000136327 419918E-05 572096E-05 0000224174 0000271808 0000430988 239338E-05 874503E-05 150098E-05 126419E-05 524717E-05 84758E-05 587229E-05 261936E-05 585739E-05 Hippuric acid 0297780851 0357413355 0360921225 0347061925 0360576903 0348751794 0351761188 0304883094 0335115824 0362018477 0311335602 0333017793 0404681388 0320357576 0342629068 0388137999 030954868 0310134372 0145214525 0153527079 0104138322 0109151357 0110514272 0075108965 0126089004 0108534999 016327939 0113819424 0106880504 0106796344 Homogentisic acid 0089669809 0084448271 0076114837 0082359635 0076184595 0079423567 0078905349 0097542776 0083620408 0076911776 0093061343 0080521048 0072033297 009240666 0080820078 0076349378 0096815802 00958372 0128796698 0129567073 0065454771 0065486824 0064966491 006519959 0064231124 0067451571 0056750865 006576808 0065629942 0066330184 Homovanillic acid 0000639158 0000569303 0000857328 0000580274 000086134 0000845731 0000885024 000080154 0000816551 0000848043 0000766117 0000904752 0000704378 0000821354 0000806221 0000696937 0000773288 0000721061 0000336609 0000383202 0000123811 0000268196 0000267993 0000334633 0000342003 0000261523 0000300474 0000302857 0000280135 0000282713 Hydroquinone 911556E-05 43223E-05 545378E-05 637316E-06 44353E-05 361787E-05 0000104073 918516E-06 464944E-05 653137E-05 Hydroxyphenyllactic acid 0000639336 0000569634 0000858522 0000581638 0000861551 0000845735 0000885747 0000801793 0000816408 0000847819 0000769809 000090538 000070483 0000822479 0000806533 0000696946 0000773334 0000721315 0000336682 0000383526 204331E-05 0000287166 00002463 0000402044 000035516 0000254384 285901E-05 0000295428 0000271781 0000230697 Hypotaurine 438591E-06 220398E-05 16626E-05 163112E-05 250251E-05 174884E-05 45327E-06 206973E-05 195362E-05 178208E-05 Imidazoleacetic acid 42672E-05 0000307455 0000212453 0000432487 0000372299 0000219877 544963E-05 0000266863 0000283814 0000233944 Indoleacetic acid 825316E-05 716434E-05 957208E-05 649086E-05 870353E-05 813028E-05 871599E-05 361875E-05 831425E-05 868108E-05 431491E-05 663923E-05 509379E-05 324808E-05 596479E-05 498858E-05 21656E-05 337105E-05 188098E-05 279292E-05 808187E-05 335367E-06 216928E-05 457005E-06 479236E-06 105589E-05 000011392 523388E-06 684154E-06 15971E-05 Indoxyl sulfate 0011922412 0010973803 0024286361 0023209823 0023461077 0022308755 0022985002 0010038656 0022341207 0025405461 0015130998 0023928008 0017830728 0013546668 0024928229 0015620017 0010850774 0012289254 0004180603 0006555371 0009473984 0001942685 0004097032 0002532069 0002499676 0002676522 0013722984 0002405437 000181896 0003520282 Inosine 0003962207 0011995997 0010968746 0003603853 0003288028 0011213191 0006047453 0013970313 0013580033 0014001512 Isobutyric acid 651787E-05 0001135063 0000872174 0000832014 0001296216 0001178164 0000139566 0001048904 0001378161 0000862324 Ketoleucine 0005039813 0000969672 0002862092 0000924321 0001022434 000269904 0002528973 0000928806 0000919923 0001307089 L-Allothreonine 0000471328 000221455 0001829577 000335854 0001429616 0001880613 00004776 0002112254 0002154942 0002179177 L-Arabitol 0000298799 0000292952 0000275836 0000281091 0000282558 0000279359 0000274535 0000385196 0000282517 0000247001 0000363508 0000275723 0000266639 0000354409 0000250483 0000285018 0000391816 0000362487 0000446785 0000475162 0000509166 0000146709 0000189449 0000134108 0000144868 000017058 0000143334 0000146369 0000128678 0000162271 L-Arginine 0001308397 0011756562 0007012099 0017368828 0014272464 0007461555 000147223 0010564019 0010686951 000837572 L-Asparagine 0000962378 0000536257 0000429959 000050272 0000430556 0000495579 0000487739 000243841 0000669146 0000411269 0001682629 0000500902 0000401488 000205074 0000700147 0000558459 0003848182 0002913503 0006102718 0003247827 0000197169 0002981252 0001958775 0004614329 0003599892 000199517 0000554294 0002630591 0002655474 0002356379 Leukotriene B4 147514E-05 121248E-05 95696E-06 481811E-05 142752E-05 564503E-05 646998E-05 197216E-05 178035E-05 219382E-05 140393E-05 172414E-05 109387E-05 163589E-05 190032E-05 167022E-05 171263E-05 157418E-05 293864E-05 322179E-05 L-Glutamic acid 0001035143 0000304719 0000214048 0000216382 0000150026 0000173667 0000262065 0009730356 0000367184 0000142274 0001673105 000015481 0000458149 0002192502 0000565414 0000287772 0010124771 0004181293 0018854198 000389198 0000887837 0027194093 0014671723 0029610835 0027088573 0017178815 0000613333 0022900813 002426817 0018542957 L-Glutamine 0005503405 0038195032 0026923763 0053531051 0045048866 0027594854 0007244909 0033651783 0035113354 0029130428 L-Homoserine 000045471 0002169156 0001792172 0003345212 0000899807 0001836301 0000465279 0002069991 0002118319 0002139753 Lithocholyltaurine 0000142541 0000102881 0000119982 943122E-05 0000103439 968435E-05 474934E-05 304992E-05 855928E-05 00001118 613587E-05 0000133096 0000110823 584867E-05 0000108151 0000121834 265759E-05 571204E-05 237506E-05 515931E-05 0000260594 134315E-05 562371E-05 168528E-05 137522E-05 414356E-05 0000311951 187542E-05 116347E-05 299115E-05 L-Lactic acid 0052477296 0037298074 0059959809 0037408213 003216958 0050057945 0083519217 0038687422 0041902468 0048526124 L-Serine 0000678336 0003159132 0002591367 0002391564 0001704557 0002665354 0000808836 0003070851 000299318 0002843172 L-Threonine 000045471 0002169156 0001792172 0003345212 0000899807 0001836301 0000465279 0002069991 0002118319 0002139753 L-Tyrosine 681229E-05 514587E-05 58217E-05 534254E-05 586826E-05 587335E-05 478519E-05 795663E-05 625766E-05 541806E-05 683033E-05 711249E-05 874145E-05 662609E-05 602291E-05 618845E-05 823665E-05 945746E-05 0000163824 0000154887 0000150954 0000115632 0000285769 0000218634 0000202922 0000347007 0000183322 0000138241 0000406541 0000352442 Lumichrome 0000163801 18716E-05 810239E-05 17867E-05 314001E-05 291273E-05 0000236858 426839E-05 297146E-05 623763E-05 L-Valine 0000117829 862752E-05 856213E-05 805282E-05 897692E-05 955643E-05 854669E-05 0000262864 0000105712 886501E-05 0000144524 988732E-05 0000123233 000016028 950937E-05 992962E-05 0000270758 0000207324 0000802645 0000526224 Mannitol 0003802794 0000291139 0000359456 0000340874 0000309201 0000253727 0000154119 0000306512 0000300598 0000270273 Methyl beta-D-glucopyranoside 0008672439 0010325206 0010786325 0010140927 0010648416 0010347525 0010329595 0008513331 0009665526 001085281 000872004 0009445989 0011095552 0008943455 0010002586 0010994149 0008731772 0008550812 0003991035 0004214364 Methyl jasmonate 143077E-05 177485E-05 287768E-05 239999E-05 238493E-05 233889E-05 208292E-05 126365E-05 187142E-05 238456E-05 169186E-05 274801E-05 309173E-05 179071E-05 274708E-05 301662E-05 84721E-06 169458E-05 173859E-05 20169E-05 104095E-05 494664E-06 374854E-06 633389E-06 284676E-06 179925E-06 260579E-06 37126E-06 344289E-06 307241E-06 Methylmalonic acid 0000237465 0000188872 0000292405 0000206592 0000230857 0000145338 0000146542 0000303272 0000243508 0000168249 0000278218 0000386645 0000238439 0000359127 0000146893 0000205189 0000126798 0000131666 0000396211 0000178581 myo-Inositol 0089676758 0084449945 0076120452 0082361289 0076186879 0079425584 0078906412 0097549417 0083623462 007691386 0093065553 0080521811 0072034855 0092419916 0080822529 0076354906 009681118 0095841805 012882002 0129601107 0065458978 006549604 0064968782 0065275565 006427408 0067452722 0056763999 006578354 0065632244 0066333254 N6-(delta2-Isopentenyl)-adenine 267818E-06 431268E-06 981211E-06 217859E-06 178104E-06 324587E-06 844947E-06 13951E-05 370543E-05 606153E-05 N-Acetylleucine 0000213272 0000197674 0000205261 0000212723 540147E-05 0000201802 000019549 0000194136 0000167298 0000176324 N-Acetyl-L-phenylalanine 0000565969 0000674836 0000637259 000061059 0000667738 0000607645 0000581067 0000449331 0000549756 0000678612 0000207366 0000174625 0000202463 0000151362 987509E-05 0000181428 0000353544 0000176664 000016827 0000183913 Ornithine 0000534691 0005357939 0003159693 0007837479 0006488982 0003387131 000062295 0004825607 000489351 0003830392 Orotic acid 420839E-05 382113E-05 297471E-05 369794E-05 41975E-05 237251E-05 336102E-05 466912E-05 296193E-05 249968E-05 314758E-05 295479E-05 302531E-05 395019E-05 282783E-05 314343E-05 405107E-05 425936E-05 41351E-05 416978E-05 0000257297 333787E-05 520291E-05 182052E-06 206874E-05 224262E-05 301548E-06 398595E-05 330015E-05 296893E-05 Ortho-Hydroxyphenylacetic acid 0000718849 0000606624 0000774936 0000564839 0000756621 0000718402 0000716167 0000328281 0000643934 0000722837 0000484823 0000783062 0000646677 0000433804 0000696429 0000648628 0000309038 0000401099 000016333 0000233812 0000351773 0000115177 0000165187 0000136503 0000115443 000011653 0000443377 0000116745 944903E-05 0000134858 Pantothenic acid 000033708 0000187872 000022497 0000381239 000019272 0000197973 0000430226 0000439047 0000793179 0000796034 0000120193 0000378067 0000242374 000048011 0000420028 0000260348 0000101839 000039343 0000316828 0000260314 Pelargonic acid 188796E-06 156495E-05 12012E-05 591765E-06 480191E-06 550534E-06 460214E-06 101488E-05 606955E-06 381934E-06 46143E-06 106811E-05 600021E-06 196118E-05 112468E-05 874787E-06 109098E-06 146518E-05 115187E-05 128592E-05 Petroselinic acid 651644E-05 305854E-05 460207E-05 386991E-05 396153E-05 484016E-05 672438E-06 1903E-05 305742E-05 306078E-05 164508E-05 275001E-05 264436E-05 153285E-05 257945E-05 300019E-05 866153E-06 161081E-05 165015E-05 337274E-05 0000271908 237647E-05 0000119677 378934E-05 352703E-05 558561E-05 0000472729 428195E-05 214895E-05 849765E-05 Phenylacetaldehyde 45859E-05 489323E-05 446296E-05 437736E-05 545825E-05 498668E-05 528084E-05 387466E-05 427384E-05 466942E-05 421111E-05 510732E-05 514424E-05 396403E-05 481662E-05 454205E-05 357925E-05 42214E-05 454715E-05 193288E-05 722681E-05 601214E-05 584069E-05 0000102785 941419E-05 603018E-05 000012348 615472E-05 591947E-05 824403E-05 Phenylacetic acid 629744E-05 676104E-05 866709E-05 541297E-05 950129E-05 677E-05 682469E-05 66373E-05 701682E-05 653554E-05 39037E-05 375725E-05 389556E-05 476734E-05 497713E-05 332118E-05 566113E-05 372126E-05 414812E-05 379268E-05 p-Hydroxyphenylacetic acid 0000742615 0000630908 0000816194 0000595344 0000783012 0000741426 0000740491 0000338544 0000664107 0000747722 0000501444 000081481 0000667847 0000445225 0000715311 0000670165 0000317406 0000413224 00001691 0000242628 0000343035 0000115177 0000163435 0000136496 0000115394 0000115007 0000434904 0000116776 946452E-05 0000134864 Pimelic acid 0000331287 0000172706 0000263104 0000280222 000029003 0000162351 00002606 0001297635 00002462 000017218 0000815209 0000214582 0000368774 0000934907 0000268156 0000233445 0001380877 0001220966 0001523538 0001011217 0000197799 0001823068 0001182877 0002055848 0002121326 0001242414 0000186797 0001804997 0001919174 0001412116 Protocatechuic acid 0032648536 002417251 0032538488 0029483343 0031724318 0029889042 0030018584 0013463309 00276886 0030574479 0019993104 0032908101 0029356458 0017863254 0029047002 0027403845 0011751885 0020476122 0003060282 0005309329 0021391403 0003033091 0007184592 0003598225 0003538642 0004513568 0022636238 0003723068 0002890078 0005498984 Quinaldic acid 414528E-05 421125E-05 340802E-05 195213E-05 444648E-05 363282E-05 153048E-05 277695E-05 201726E-05 366783E-05 205937E-05 204705E-06 111299E-05 241418E-06 4505E-06 304633E-06 45228E-05 359138E-06 311282E-06 844719E-06 Resorcinol monoacetate 0000349694 0000115324 000016522 0000136798 0000115491 0000116636 0000439871 0000116842 94812E-05 0000134985 Ribitol 0000299184 0000293192 0000276281 0000281436 0000283391 0000280077 0000275037 0000418762 0000282216 000024656 0000363345 0000275188 0000266625 0000354306 0000250207 0000284041 0000391508 0000362198 0000446433 0000474797 0000508932 0000146874 0000189559 0000134631 0000144938 0000170664 0000143451 0000146488 000012875 0000162406 Sarcosine 0001389641 0005229259 0003821695 0003904415 0003485133 000388907 0001972271 0004863821 0004744358 0004120434 Suberic acid 000065454 0000251193 0000239938 0000800731 0000222787 0000227475 0001065958 0000781467 0001245794 0000821079 0000604473 0001219423 0000872533 0001564506 0001468506 0000741719 0000149832 0001223029 0001121467 000094201 Succinic acid 0000897118 0000435957 0000732746 0000518075 0000548413 0000540273 0000500762 000512862 0000638281 000046033 0003263365 00007045 0000709673 0004411346 0000643174 000050368 0007132282 0003972917 0008844393 0006598032 0001299125 0002846157 0002120121 0002055876 000222874 0002806372 0000213865 0002453766 0002835658 0002196849 Theophylline 0065450404 0064005861 0065116202 0064419399 0062326365 0066545812 0056744413 0064862264 0065454537 0066103511 Thymine 452049E-05 362133E-05 536478E-05 302938E-05 353711E-05 417327E-05 424951E-05 146688E-05 363949E-05 453344E-05 trans-Cinnamic acid 230247E-05 17907E-05 145999E-05 166667E-05 226223E-05 137062E-05 730659E-06 686972E-06 139898E-05 187204E-05 108414E-05 154081E-05 12102E-05 106629E-05 123805E-05 120039E-05 105697E-05 1052E-05 113989E-06 239777E-06 841216E-06 520108E-06 352072E-06 106549E-05 746754E-06 964511E-07 954321E-06 192985E-06 47604E-06 493831E-06 trans-Ferulic acid 24082E-05 461093E-05 452238E-05 330535E-05 473921E-05 291054E-05 196914E-05 450442E-05 480292E-05 400869E-05 Tryptophanol 0000414179 000025528 0000343128 0000257731 0000314989 0000335013 0000770144 0000292314 0000262422 000029616 Uracil 0000100631 0000114172 0000100963 0000121945 0000110585 893537E-05 0000105983 428169E-05 0000109883 959163E-05 Ureidopropionic acid 590602E-05 930774E-05 539518E-05 574004E-05 534756E-05 823099E-05 569992E-05 0000202637 950904E-05 514563E-05 0000118064 850369E-05 949868E-05 000014013 32748E-05 969108E-05 0000222175 0000171944 0000145819 942327E-05 280933E-05 0000323266 000020364 0000376547 0000372997 000021085 716345E-05 0000335861 0000316424 0000253933 Uric acid 0000854226 0001374974 000112194 0001152092 0001073355 0001139512 0001131824 000134907 0001407219 0000900957 0001086002 0001262186 0001164198 0000982239 000116544 0001349062 0001669083 0001121516 0001785259 0000937881 0000678025 0007285808 0004314736 0007988784 0008018771 00037625 0000768276 0006949603 0006946807 0004352584 Urocanic acid 0000565042 0000929373 0000728031 00008011 0001325042 0001332921 0000469049 0000317773 0000493066 0000229468 0000255942 0000597294 0000661745 0000365203 0000446696 0001012889 0000464534 0000675046 0000275773 00005816 Xanthine 0000238068 0000255737 0000259071 0000286999 0000255475 0000264587 0000258104 0000457973 0000265407 0000257641 0000350233 0000236466 0000246752 0000396877 0000268442 0000259896 0000505747 0000464633 0000647977 0000600792 0000791426 0000189087 0000549638 0000865424 0000167582 0000546355 0000317667 0000709575 0000681906 0000577334 Xanthosine 0000120354 0000122964 0000117116 0000137424 0000121164 0000116714 0000123884 21442E-05 0000136959 0000109498 0000198317 0000128024 0000126004 0000143454 0000124424 0000134398 276017E-05 0000156394 584313E-05 0000172655 Gentisic acid 0033229479 0025023563 0033585789 003024769 0032798052 0030810074 0030993675 0013827354 0028503108 0031333194 0020590385 0033974775 0030084977 0018354515 0029945862 0028086542 0012070895 0020944204 0003127398 0005411422 0022538153 0003432116 0007952786 0004192212 0004046412 0004985723 00229159 0004232489 0003288296 0006260771 3-alpha,11-beta,17-alpha,21-tetrahydroxy- 5-alpha-pregnan-20-one 676108E-05 434669E-05 455953E-05 387255E-05 413667E-05 399659E-05 687842E-06 162346E-05 377338E-05 405458E-05 4-Hydroxybenzaldehyde 0000835028 0000178869 0000164928 0000184008 0000161283 0000126618 0000251022 0000107597 0000112194 0000127289 3-Hydroxyphenylacetic acid 0000718849 0000606624 0000774936 0000564839 0000756621 0000718402 0000716167 0000328281 0000643934 0000722837 0000484823 0000783062 0000646677 0000433804 0000696429 0000648628 0000309038 0000401099 000016333 0000233812 000035701 0000115177 0000165187 0000136503 0000115443 000011653 0000444786 0000116745 944903E-05 0000134858 3-methyglutaric acid 0000431758 0000674425 0000513843 0000732526 0000710407 0000490857 0000108496 0000682909 000067328 0000519634 3alpha.12alpha-dihydroxy-5beta-cholanate 0000680464 0000621854 0000981595 0000587058 0000887084 0000921095 0000704922 0000453783 0000818121 0000931194 0000584664 0000926865 0000664912 0000553774 0000875548 0000683516 000042528 0000464973 0000243545 0000371335 0000767118 0000414411 0000546679 0000566256 0000527237 0000373442 0001743085 0000453977 0000359286 0000503077 Allose 0089664829 0084419713 007606925 0082318009 0076153885 0079418881 0078838599 0097508177 0083592217 0076878776 009305832 0080483139 0072020507 0092267943 008076246 0076341302 0096492541 0095763322 0128763228 0129264724 0065441809 0065467252 0064964886 0065191577 0064164538 0067445899 0056729367 0065632691 0065605088 0066325379 L-Arabinose 0000111722 0000133051 732003E-05 961279E-05 814261E-05 786831E-05 796387E-05 0000385218 0000120123 0000103935 0000229338 738939E-05 764668E-05 0000269694 0000103934 705831E-05 0000425769 0000336137 0000376893 0000225387 0000162967 0001036614 000063527 0001025536 0001008082 0000589804 0000167063 0001017731 0001013053 0000745075 D-Fructose 0065441493 0063951941 0064964496 0064372083 0062281715 0066493806 0056729288 0064794485 0065411941 0066041388 D-Galactose 0087690239 0082169148 0073761164 0079756698 0073977265 0077481279 007677938 0093970216 0081364571 0074946316 009022464 0078065906 0070378463 0090327527 007897699 0074594879 0093255359 0088699463 0124884084 0125122481 0065442013 006396844 006496482 0064381396 0062288757 0066495176 0056729777 0064796498 0065415047 0066043146 D-Ribose 0000111722 0000133051 732003E-05 961279E-05 814261E-05 786831E-05 796387E-05 0000385218 0000120123 0000103935 0000229338 738939E-05 764668E-05 0000269694 0000103934 705831E-05 0000425769 0000336137 0000376893 0000225387 0000162967 0001036839 0000635354 0001025831 0001008333 0000589592 0000167095 0001016097 0001013026 0000745121 Sorbitol 0003802794 0000291139 0000359456 0000340874 0000309201 0000253727 0000154119 0000306512 0000300598 0000270273 D-Tagatose 0065441493 0065461243 0064964496 0065177107 0064161188 0067446575 0056729288 0065632359 0065602603 006632428 D-Xylose 0000162967 0001036179 0000634874 0001023056 0001007763 0000589881 0000167032 0001014871 0001012348 000074504 L-Sorbose 0089650362 0084424627 0076073214 0082329529 0076166778 007942174 0078842798 009752011 008359586 0076881601 0093058962 0080487824 0072027194 00922779 0080764839 0076343551 0096493866 0095763395 012876936 0129310625 0065442013 006396844 006496482 0064381396 0062288757 0066495176 0056729777 0064796498 0065415047 0066043146 mono methyl glutarate 0000238979 0000675767 0000526554 000064379 0000619063 0000502782 641087E-05 0000697293 0000699557 0000530274 1,2-Cyclohexanedione 0000254826 0000131695 0000241774 0000313994 00002878 0000105945 0000202693 0000675153 0000202851 0000135733 0000382448 0000116335 0000377917 0000565686 0000204783 0000141522 0000543279 0000936048 00008951 0000676293 426357E-05 0000344233 0000190516 000032432 0000339771 0000120333 286544E-05 0000330583 0000320144 0000244967 D-Xylitol 0000509166 0000146709 0000189449 0000134108 0000144868 000017058 0000143334 0000146369 0000128678 0000162271 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB PubChem KEGG 12-Hydroxydodecanoic acid HMDB0002059 79034 C08317 1-Hydroxy-2-naphthoate METPA0374 54675865 C03203 2',4'-Dihydroxyacetophenone HMDB0029659 6990 C03663 2-Aminophenol METPA0236 C01987 3-(2-Hydroxyphenyl)propanoic acid HMDB0033752 873 C01198 3,4-Dihydroxybenzeneacetic acid HMDB0001336 547 C01161 3-Aminoisobutanoic acid HMDB0003911 64956 C05145 3-Hydroxybenzoic acid HMDB0002466 7420 C00587 3-Hydroxycapric acid HMDB0002203 26612 C02774 3-Hydroxymethylglutaric acid HMDB0000355 1662 C03761 3-Methyldioxyindole HMDB0004186 151066 C05834 4-Acetamidobutanoic acid HMDB0003681 18189 C02946 4-Heptenal diethyl acetal HMDB0032306 97750 C04067 4-Hydroxybenzoic acid HMDB0000500 135 C00156 5-Hydroxyindoleacetic acid HMDB0000763 1826 C05635 Acetoacetic acid HMDB0000060 96 C00164 Adenosine HMDB0000050 60961 C00212 Adipic acid HMDB0000448 196 C06104 Alpha-D-Glucose HMDB0003345 79025 C00267 Azelaic acid HMDB0000784 2266 C08261 Benzoic acid HMDB0001870 243 C00180 Benzyl alcohol HMDB0003119 244 C00556 Butyric acid HMDB0000039 264 C00246 Caffeic acid HMDB0001964 1549111 C01481 Caproic acid HMDB0000535 8892 C01585 Caprylic acid HMDB0000482 379 C06423 Chenodeoxycholic acid HMDB0000518 10133 C02528 Cholic acid HMDB0000619 221493 C00695 Citrulline HMDB0000904 9750 C00327 Cortisone HMDB0002802 225609 C00762 Deoxycholic acid HMDB0000626 222528 C04483 Deoxycytidine HMDB0000014 13711 C00881 Deoxyguanosine HMDB0000085 187790 C00330 Dihydroxyacetone phosphate HMDB0001473 668 C00111 D-Lyxose NA 3759 C00476 D-Mannose HMDB0000169 18950 C00159 Elaidic acid HMDB0000573 637517 C01712 Ethylmalonic acid HMDB0000622 11756 C02170 Galactitol HMDB0000107 11850 C01697 Gluconic acid HMDB0000625 10690 C00257 Glutaric acid HMDB0000661 743 C00489 Glycerol 3-phosphate HMDB0000126 439162 C00093 Guanine HMDB0000132 764 C00242 Hippuric acid HMDB0000714 464 C01586 Homogentisic acid HMDB0000130 780 C00544 Homovanillic acid HMDB0000118 1738 C05582 Hydroquinone HMDB0002434 785 C00530 Hydroxyphenyllactic acid HMDB0000755 9378 C03672 Hypotaurine HMDB0000965 107812 C00519 Imidazoleacetic acid HMDB0002024 96215 C02835 Indoleacetic acid HMDB0000197 802 C00954 Indoxyl sulfate HMDB0000682 10258 Inosine HMDB0000195 6021 C00294 Isobutyric acid HMDB0001873 6590 C02632 Ketoleucine HMDB0000695 70 C00233 L-Allothreonine HMDB0004041 99289 C05519 L-Arabitol HMDB0001851 439255 C00532 L-Arginine HMDB0000517 6322 C00062 L-Asparagine HMDB0000168 6267 C00152 Leukotriene B4 HMDB0001085 5280492 C02165 L-Glutamic acid HMDB0000148 33032 C00025 L-Glutamine HMDB0000641 5961 C00064 L-Homoserine HMDB0000719 12647 C00263 Lithocholyltaurine HMDB0000722 53477716 C02592 L-Lactic acid HMDB0000190 61503 C00256 L-Serine HMDB0000187 5951 C00065 L-Threonine HMDB0000167 6288 C00188 L-Tyrosine HMDB0000158 6057 C00082 Lumichrome METPA0216 5326566 C01727 L-Valine HMDB0000883 6287 C00183 Mannitol HMDB0000765 6251 C00392 Methyl beta-D-glucopyranoside HMDB0029965 2108 C03619 Methyl jasmonate HMDB0036583 5367719 C11512 Methylmalonic acid HMDB0000202 487 C02170 myo-Inositol HMDB0000211 892 C00137 N6-(delta2-Isopentenyl)-adenine METPA1684 92180 C04083 N-Acetylleucine HMDB0011756 70912 C02710 N-Acetyl-L-phenylalanine HMDB0000512 74839 C03519 Ornithine HMDB0000214 6262 C00077 Orotic acid HMDB0000226 967 C00295 Ortho-Hydroxyphenylacetic acid HMDB0000669 11970 C05852 Pantothenic acid HMDB0000210 988 C00864 Pelargonic acid HMDB0000847 8158 C01601 Petroselinic acid HMDB0002080 5461010 C08363 Phenylacetaldehyde HMDB0006236 998 C00601 Phenylacetic acid HMDB0000209 999 C07086 p-Hydroxyphenylacetic acid HMDB0000020 127 C00642 Pimelic acid HMDB0000857 385 C02656 Protocatechuic acid HMDB0001856 72 C00230 Quinaldic acid HMDB0000842 7124 C06325 Resorcinol monoacetate C12064 Ribitol HMDB0000508 6912 C00474 Sarcosine HMDB0000271 1088 C00213 Suberic acid HMDB0000893 10457 C08278 Succinic acid HMDB0000254 1110 C00042 Theophylline HMDB0001889 2153 C07130 Thymine HMDB0000262 1135 C00178 trans-Cinnamic acid HMDB0000930 444539 C00423 trans-Ferulic acid HMDB0000954 445858 C01494 Tryptophanol HMDB0003447 10685 C00955 Uracil HMDB0000300 1174 C00106 Ureidopropionic acid HMDB0000026 111 C02642 Uric acid HMDB0000289 1175 C00366 Urocanic acid HMDB0000301 736715 C00785 Xanthine HMDB0000292 1188 C00385 Xanthosine HMDB0000299 64959 C01762 Gentisic acid HMDB0000152 3469 C00628 3-alpha,11-beta,17-alpha,21-tetrahydroxy- 5-alpha-pregnan-20-one NA NA NA 4-Hydroxybenzaldehyde HMDB0011718 126 C00633 3-Hydroxyphenylacetic acid HMDB0000440 12122 C05593 3-methyglutaric acid NA NA NA 3alpha.12alpha-dihydroxy-5beta-cholanate NA NA NA Allose HMDB0001151 12285879 C01487 L-Arabinose HMDB0000646 439195 C02479 D-Fructose HMDB0000660 439709 C02336 D-Galactose HMDB0000143 439357 C00984 D-Ribose HMDB0000283 5779 C00121 Sorbitol HMDB0000247 5780 C00794 D-Tagatose HMDB0003418 92092 C00795 D-Xylose HMDB0000098 135191 C00181 L-Sorbose HMDB0001266 441484 C08356 mono methyl glutarate NA NA NA 1,2-Cyclohexanedione HMDB0031344 0 C06105 D-Xylitol HMDB0002917 6912 C00379 METABOLITES_END #END