#METABOLOMICS WORKBENCH BeatricheEdelbo_20230704_045741 DATATRACK_ID:4138 STUDY_ID:ST002772 ANALYSIS_ID:AN004512 PROJECT_ID:PR001729 VERSION 1 CREATED_ON July 7, 2023, 6:39 am #PROJECT PR:PROJECT_TITLE Day-night fluctuations in choroid plexus transcriptomics and CSF metabolomics PR:PROJECT_TYPE LC-MS quantitative PR:PROJECT_SUMMARY Analysis of metabolites within CSF of male Sprague-Dawley rats 8 hours after PR:PROJECT_SUMMARY light on (ZT8) and 8 hours after light off (ZT20) PR:INSTITUTE University of Copenhagen PR:DEPARTMENT Department of Neuroscience PR:LABORATORY MacAulay Group PR:LAST_NAME Edelbo PR:FIRST_NAME Beatriche PR:ADDRESS Blegdamsvej 3B, building 24.6 PR:EMAIL beatriche.henriksen@sund.ku.dk PR:PHONE 27697585 PR:FUNDING_SOURCE Lundbeck Foundation (ascending investigator grant, R313-2019-735, and PR:FUNDING_SOURCE R276-2018-403 to Nanna MacAulay ) PR:PUBLICATIONS Day-night fluctuations in choroid plexus transcriptomics and cerebrospinal fluid PR:PUBLICATIONS metabolomics PR:CONTRIBUTORS Beatriche L. Edelbo, Søren N. Andreassen, Annette B. Steffensen, Nanna MacAulay #STUDY ST:STUDY_TITLE Day-night fluctuations in Cerebrospinal fluid metabolomics ST:STUDY_TYPE Circadian (Naïve animals) ST:STUDY_SUMMARY This study was designed to investigate whether the molecular drivers underlying ST:STUDY_SUMMARY the diurnal fluctuation of CSF secretion rate could be found in either the ST:STUDY_SUMMARY choroid plexus tissue itself and/or in the CSF surrounding it. Male ST:STUDY_SUMMARY Sprague-Dawley rats, kept in light-controlled 12:12 conditions, presented with ST:STUDY_SUMMARY diurnally modulated CSF metabolite composition. This change was accompanied with ST:STUDY_SUMMARY differential expression of 2778 genes within the choroid plexus, with several ST:STUDY_SUMMARY plasma membrane transporters and CLOCK-associated genes diurnally modulated. ST:INSTITUTE University of Copenhagen ST:DEPARTMENT Department of Neuroscience ST:LABORATORY MacAulay Group ST:LAST_NAME Edelbo ST:FIRST_NAME Beatriche ST:ADDRESS Blegdamsvej 3B ST:EMAIL beatriche.henriksen@sund.ku.dk ST:PHONE +4527697585 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 25 ST:NUM_MALES 25 ST:STUDY_COMMENTS 2 night animals were excluded due to comments regarding sampling/behavior (N4 ST:STUDY_COMMENTS and N11) ST:PUBLICATIONS Day-night fluctuations in choroid plexus transcriptomics and cerebrospinal fluid ST:PUBLICATIONS metabolomics #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 SU:AGE_OR_AGE_RANGE 9 weeks SU:WEIGHT_OR_WEIGHT_RANGE 380-430 SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Janvier SU:ANIMAL_HOUSING Grouped SU:ANIMAL_LIGHT_CYCLE 12:12 (normal phase) SU:ANIMAL_FEED Ad libitum normal diet SU:ANIMAL_WATER Ad libitum SU:SPECIES_GROUP Sprague-Dawley #FACTORS #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 - ?N1 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-034-CS36967.raw; RAW_FILE_NAME=220317-NEG-034-CS36967.mzML; RAW_FILE_NAME=220317-POS-034-CS36967.raw; RAW_FILE_NAME=220317-POS-034-CS36967.mzML SUBJECT_SAMPLE_FACTORS - ?N2 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-024-CS36968.raw; RAW_FILE_NAME=220317-NEG-024-CS36968.mzML; RAW_FILE_NAME=220317-POS-024-CS36968.raw; RAW_FILE_NAME=220317-POS-024-CS36968.mzML SUBJECT_SAMPLE_FACTORS - ?N3 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-020-CS36970.raw; RAW_FILE_NAME=220317-NEG-020-CS36970.mzML; RAW_FILE_NAME=220317-POS-020-CS36970.raw; RAW_FILE_NAME=220317-POS-020-CS36970.mzML SUBJECT_SAMPLE_FACTORS - ?N4 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-036-CS36971.raw; RAW_FILE_NAME=220317-NEG-036-CS36971.mzML; RAW_FILE_NAME=220317-POS-036-CS36971.raw; RAW_FILE_NAME=220317-POS-036-CS36971.mzML SUBJECT_SAMPLE_FACTORS - QC1 Sample_type:Pooled samples - quality control RAW_FILE_NAME=220317-NEG-007-QC1.raw; RAW_FILE_NAME=220317-NEG-007-QC1.mzML; RAW_FILE_NAME=220317-POS-007-QC1.raw; RAW_FILE_NAME=220317-POS-007-QC1.mzML SUBJECT_SAMPLE_FACTORS - QC2 Sample_type:Pooled samples - quality control RAW_FILE_NAME=220317-NEG-015-QC2.raw; RAW_FILE_NAME=220317-NEG-015-QC2.mzML; RAW_FILE_NAME=220317-POS-015-QC2.raw; RAW_FILE_NAME=220317-POS-015-QC2.mzML SUBJECT_SAMPLE_FACTORS - QC3 Sample_type:Pooled samples - quality control RAW_FILE_NAME=220317-NEG-022-QC3.raw; RAW_FILE_NAME=220317-NEG-022-QC3.mzML; RAW_FILE_NAME=220317-POS-022-QC3.raw; RAW_FILE_NAME=220317-POS-022-QC3.mzML SUBJECT_SAMPLE_FACTORS - QC4 Sample_type:Pooled samples - quality control RAW_FILE_NAME=220317-NEG-029-QC4.raw; RAW_FILE_NAME=220317-NEG-029-QC4.mzML; RAW_FILE_NAME=220317-POS-029-QC4.raw; RAW_FILE_NAME=220317-POS-029-QC4.mzML SUBJECT_SAMPLE_FACTORS - QC5 Sample_type:Pooled samples - quality control RAW_FILE_NAME=220317-NEG-037-QC5.raw; RAW_FILE_NAME=220317-NEG-037-QC5.mzML; RAW_FILE_NAME=220317-POS-037-QC5.raw; RAW_FILE_NAME=220317-POS-037-QC5.mzML SUBJECT_SAMPLE_FACTORS - QC6 Sample_type:Pooled samples - quality control RAW_FILE_NAME=220317-NEG-043-QC6.raw; RAW_FILE_NAME=220317-NEG-043-QC6.mzML; RAW_FILE_NAME=220317-POS-043-QC6.raw; RAW_FILE_NAME=220317-POS-043-QC6.mzML SUBJECT_SAMPLE_FACTORS - QC Sample_type:Pooled samples - quality control RAW_FILE_NAME=220317-NEG-006-QC-first.raw; RAW_FILE_NAME=220317-NEG-006-QC-first.mzML; RAW_FILE_NAME=220317-POS-006-QC-first.raw; RAW_FILE_NAME=220317-POS-006-QC-first.mzML SUBJECT_SAMPLE_FACTORS - D1 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-014-CS36964.raw; RAW_FILE_NAME=220317-NEG-014-CS36964.mzML; RAW_FILE_NAME=220317-POS-014-CS36964.raw; RAW_FILE_NAME=220317-POS-014-CS36964.mzML SUBJECT_SAMPLE_FACTORS - D10 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-025-CS36987.raw; RAW_FILE_NAME=220317-NEG-025-CS36987.mzML; RAW_FILE_NAME=220317-POS-025-CS36987.raw; RAW_FILE_NAME=220317-POS-025-CS36987.mzML SUBJECT_SAMPLE_FACTORS - D11 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-026-CS36988.raw; RAW_FILE_NAME=220317-NEG-026-CS36988.mzML; RAW_FILE_NAME=220317-POS-026-CS36988.raw; RAW_FILE_NAME=220317-POS-026-CS36988.mzML SUBJECT_SAMPLE_FACTORS - D2 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-031-CS36965.raw; RAW_FILE_NAME=220317-NEG-031-CS36965.mzML; RAW_FILE_NAME=220317-POS-031-CS36965.raw; RAW_FILE_NAME=220317-POS-031-CS36965.mzML SUBJECT_SAMPLE_FACTORS - D3 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-023-CS36966.raw; RAW_FILE_NAME=220317-NEG-023-CS36966.mzML; RAW_FILE_NAME=220317-POS-023-CS36966.raw; RAW_FILE_NAME=220317-POS-023-CS36966.mzML SUBJECT_SAMPLE_FACTORS - D4 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-018-CS36969.raw; RAW_FILE_NAME=220317-NEG-018-CS36969.mzML; RAW_FILE_NAME=220317-POS-018-CS36969.raw; RAW_FILE_NAME=220317-POS-018-CS36969.mzML SUBJECT_SAMPLE_FACTORS - D5 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-009-CS36972.raw; RAW_FILE_NAME=220317-NEG-009-CS36972.mzML; RAW_FILE_NAME=220317-POS-009-CS36972.raw; RAW_FILE_NAME=220317-POS-009-CS36972.mzML SUBJECT_SAMPLE_FACTORS - D6 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-010-CS36973.raw; RAW_FILE_NAME=220317-NEG-010-CS36973.mzML; RAW_FILE_NAME=220317-POS-010-CS36973.raw; RAW_FILE_NAME=220317-POS-010-CS36973.mzML SUBJECT_SAMPLE_FACTORS - D7 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-013-CS36974.raw; RAW_FILE_NAME=220317-NEG-013-CS36974.mzML; RAW_FILE_NAME=220317-POS-013-CS36974.raw; RAW_FILE_NAME=220317-POS-013-CS36974.mzML SUBJECT_SAMPLE_FACTORS - D8 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-027-CS36975.raw; RAW_FILE_NAME=220317-NEG-027-CS36975.mzML; RAW_FILE_NAME=220317-POS-027-CS36975.raw; RAW_FILE_NAME=220317-POS-027-CS36975.mzML SUBJECT_SAMPLE_FACTORS - D9 Sample_type:Light phase sample RAW_FILE_NAME=220317-NEG-017-CS36978.raw; RAW_FILE_NAME=220317-NEG-017-CS36978.mzML; RAW_FILE_NAME=220317-POS-017-CS36978.raw; RAW_FILE_NAME=220317-POS-017-CS36978.mzML SUBJECT_SAMPLE_FACTORS - N1 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-028-CS36976.raw; RAW_FILE_NAME=220317-NEG-028-CS36976.mzML; RAW_FILE_NAME=220317-POS-028-CS36976.raw; RAW_FILE_NAME=220317-POS-028-CS36976.mzML SUBJECT_SAMPLE_FACTORS - N10 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-021-CS36986.raw; RAW_FILE_NAME=220317-NEG-021-CS36986.mzML; RAW_FILE_NAME=220317-POS-021-CS36986.raw; RAW_FILE_NAME=220317-POS-021-CS36986.mzML SUBJECT_SAMPLE_FACTORS - N2 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-035-CS36977.raw; RAW_FILE_NAME=220317-NEG-035-CS36977.mzML; RAW_FILE_NAME=220317-POS-035-CS36977.raw; RAW_FILE_NAME=220317-POS-035-CS36977.mzML SUBJECT_SAMPLE_FACTORS - N3 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-033-CS36979.raw; RAW_FILE_NAME=220317-NEG-033-CS36979.mzML; RAW_FILE_NAME=220317-POS-033-CS36979.raw; RAW_FILE_NAME=220317-POS-033-CS36979.mzML SUBJECT_SAMPLE_FACTORS - N4 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-016-CS36980.raw; RAW_FILE_NAME=220317-NEG-016-CS36980.mzML; RAW_FILE_NAME=220317-POS-016-CS36980.raw; RAW_FILE_NAME=220317-POS-016-CS36980.mzML SUBJECT_SAMPLE_FACTORS - N5 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-032-CS36981.raw; RAW_FILE_NAME=220317-NEG-032-CS36981.mzML; RAW_FILE_NAME=220317-POS-032-CS36981.raw; RAW_FILE_NAME=220317-POS-032-CS36981.mzML SUBJECT_SAMPLE_FACTORS - N6 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-011-CS36982.raw; RAW_FILE_NAME=220317-NEG-011-CS36982.mzML; RAW_FILE_NAME=220317-POS-011-CS36982.raw; RAW_FILE_NAME=220317-POS-011-CS36982.mzML SUBJECT_SAMPLE_FACTORS - N7 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-030-CS36983.raw; RAW_FILE_NAME=220317-NEG-030-CS36983.mzML; RAW_FILE_NAME=220317-POS-030-CS36983.raw; RAW_FILE_NAME=220317-POS-030-CS36983.mzML SUBJECT_SAMPLE_FACTORS - N8 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-019-CS36984.raw; RAW_FILE_NAME=220317-NEG-019-CS36984.mzML; RAW_FILE_NAME=220317-POS-019-CS36984.raw; RAW_FILE_NAME=220317-POS-019-CS36984.mzML SUBJECT_SAMPLE_FACTORS - N9 Sample_type:Dark phase sample RAW_FILE_NAME=220317-NEG-012-CS36985.raw; RAW_FILE_NAME=220317-NEG-012-CS36985.mzML; RAW_FILE_NAME=220317-POS-012-CS36985.raw; RAW_FILE_NAME=220317-POS-012-CS36985.mzML #COLLECTION CO:COLLECTION_SUMMARY CSF was collected during natural light or dark phase (2 AM/PM) via cisterna CO:COLLECTION_SUMMARY magna punctur, spun down 10 minutes then put on dry ice until storage at -80C. CO:COLLECTION_PROTOCOL_FILENAME methods.txt CO:SAMPLE_TYPE Cerebrospinal fluid CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS Eppendorf tube CO:STORAGE_VIALS Microtube, 72-730-006, Sarstedt AG & Co CO:COLLECTION_TUBE_TEMP 4 #TREATMENT TR:TREATMENT_SUMMARY No treatment, natural light and dark phase, anesthesia during sampling 6 mg/ml TR:TREATMENT_SUMMARY xylazine + 60 mg/ml ketamine. Animals was housed at light-controlled facility a TR:TREATMENT_SUMMARY minimum of 1½ weeks prior to experimentation. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY No sample prep was done after freezing. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC and Reverse-phase was performed by MS-Omics (Denmark). Data recieved CH:CHROMATOGRAPHY_SUMMARY includ raw spectrometry files and combined data from the negative and positive CH:CHROMATOGRAPHY_SUMMARY mode (supplied in data section) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um) CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.1% formic acid (pH 3.1) CH:SOLVENT_B 100% methanol; 10 mM ammonium formate; 0.1% formic acid CH:FLOW_GRADIENT - CH:FLOW_RATE 300 uL/minute CH:COLUMN_TEMPERATURE 30 CH:CHROMATOGRAPHY_COMMENTS For Reverse phase column was Water acquity HSS T3 (2.1x150 mm, 1.7 um) coupled CH:CHROMATOGRAPHY_COMMENTS with a high-resolution quadrupole-orbitrap mass spectrometer #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME MS-Omics (Vedbaek, Denmark) #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF MS MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS iterative data-dependent acquisition, run to Data was processed using Compound MS:MS_COMMENTS Discoverer 3.2 (ThermoFisher Scientific) and Skyline. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples QC1 QC2 QC3 QC4 QC5 QC6 QC D1 D2 D3 ?N1 ?N2 D4 ?N3 ?N4 D5 D6 D7 D8 N1 N2 D9 N3 N4 N5 N6 N7 N8 N9 N10 D10 D11 Factors factor:Pooled samples - quality control factor:Pooled samples - quality control factor:Pooled samples - quality control factor:Pooled samples - quality control factor:Pooled samples - quality control factor:Pooled samples - quality control factor:Pooled samples - quality control factor:Light phase sample factor:Light phase sample factor:Light phase sample factor:Dark phase sample factor:Dark phase sample factor:Light phase sample factor:Dark phase sample factor:Dark phase sample factor:Light phase sample factor:Light phase sample factor:Light phase sample factor:Light phase sample factor:Dark phase sample factor:Dark phase sample factor:Light phase sample factor:Dark phase sample factor:Dark phase sample factor:Dark phase sample factor:Dark phase sample factor:Dark phase sample factor:Dark phase sample factor:Dark phase sample factor:Dark phase sample factor:Light phase sample factor:Light phase sample 1-Methyl Adenosine 5679794.753 6234650.895 6245930.633 5944067.961 6487918.172 6265139.316 6003634.811 5181137.073 5968676.806 5551577.769 5645806.702 6085853.356 6025641.962 6385086.091 6697360.069 6669477.724 5971444.311 6204464.371 6898273.503 5694457.126 6869333.733 5176990.097 5341981.439 6049851.01 5191905.409 5146871.518 5524828.569 5588902.944 5308718.781 5067765.041 6253724.507 6646138.77 3-Methylhistidine 8436024.086 8567868.242 7903563.628 8194710.13 8984117.231 8908996.891 8715301.549 11080216.49 7834849.928 6935234.476 13313645.46 7595105.907 5487462.484 7016157.885 5893166.196 7040694.32 7465334.642 7688213.948 6987526.804 12998373.89 8910023.597 5959129.26 11142796.02 9007913.672 7726156.506 7074975.891 12398962.12 6392545.289 9094603.333 8038946.924 7081053.091 6275954.859 5-Hydroxyindole-3-acetic acid 987874 1073163 993891 1077762 1102890 1037413 1055560 1018609 1153173 1015210 892945 993276 926037 1061118 1000105 971086 831215 899655 1115861 983408 1017293 1110636 863152 1301801 988797 784103 814061 740175 852600 815363 1007912 1070589 7-Methylguanine 3562652 3892262 3562423 3682201 3689921 3511576 3708623 2786848 3896325 3875176 3343319 3292656 3934405 3846340 4515293 4056720 4119854 3767615 3811066 3458702 3528870 2938451 3314242 3315112 2610738 2484494 3318188 3311251 3510043 2799475 3467329 4076415 Adenosine 5389908.19 5729897.935 5581328.653 5628011.16 5558328.731 5252095.972 6237761.876 8685024.489 1552464.135 1743179.658 20979017.37 1042818.285 1482424.58 1566530.024 2208919.369 1383565.075 577293.396 5254986.204 2557445.876 37832768.03 1352515.116 679073.9355 11584926.48 2253324.359 1293856.448 1125912.892 22024146.29 955569.4138 1750801.385 636307.8771 4948880.143 1089163.372 Allopurinol 10696694 10871042 10669793 10588263 9595923 9765465 10969112 45908540 1373818 1666284 17831214 2049727 1343061 2350340 1453781 4199718 783018 5400953 2664466 30985494 4764243 1583702 19201710 10477719 12639792 2486109 56792080 2007702 2653016 1281421 12946673 2130244 Arginine 8801247 9856812 9301395 9460876 9531810 9337608 9086222 9212152 7783596 8318830 9204837 7963836 10188349 8248522 8687723 10592484 9526734 10086063 9787886 9444987 7581502 9204023 8865524 8819003 8882723 8680235 8989331 8408157 7517207 8143951 10295136 10062836 Betaine 62233784 66296316 63913044 65689432 67142080 64684756 66511616 87183424 36713716 35156668 96649312 36662084 47926448 52701184 35670244 55040296 39164628 50792604 58355864 177539744 44515912 42836300 115631712 47530760 78276800 65534608 119448800 44778676 45073856 38153556 81430568 50630196 Carnitine 32068412 38183408 35044960 38157512 38610824 36365596 36086792 116438576 17257232 21188888 60917404 15398821 17767096 17279350 22648662 16311173 10138666 38405064 27592488 108438816 16205398 14469122 57836284 34809040 29954380 17835850 203404736 18551000 21377440 23470070 59922292 16148366 Choline 625879942.1 681840270.5 671743247 680562151.5 724020082.5 662370093.5 671475658.2 598794721.4 965869282.2 756019237.1 778029170.3 776635854.8 684978631.3 717140091.1 789615322.9 771739050.2 796758991.6 623107606.2 523202714.8 698811900.4 554590978.2 545500929.4 717005259 461153728.3 450546235.7 328749011.3 504263634.2 597762836.1 510643218.2 461724912.2 592895993.1 651145225.7 Citrulline 1286320 1283086 1260321 1296539 1280390 1244786 1358035 1418522 973933 1095275 1701268 1175825 1153716 1048424 1074162 1189467 1171259 1099271 947035 2658191 1252677 950647 1785456 1039270 1201220 984708 1949507 1018537 1169894 1029875 1382396 1020912 Glutamic acid 404200877.8 410364563.5 436905086.4 412902849.4 418261428.7 427839831.3 418267829.1 426420175.6 401119299 379849045.6 405484883.6 399489182.9 437172517.7 421234714.2 429803793 394444641.4 412868647.5 405661017 403048971.1 398626626 428863787.9 422787345.8 398314806.5 444488210.8 407607880.8 424149874.2 429791386.6 401803993.2 417429764.4 402102063.5 419608705.9 416243274.5 Histidine 47459240 50257220 48944500 50622464 52868276 49159992 52215292 58568624 42654448 44123584 65919368 45301340 46773744 44537088 40367288 46154772 46351164 47090124 46806120 74006016 41545220 44338492 61019492 43830648 48153232 52003012 71644664 50970048 48482316 44893152 50962848 42155196 Homoarginine 245724 264452 266200 257923 296067 275488 290211 275693 238288 198868 277312 279993 293946 285187 293917 265620 252694 290562 222070 256486 263880 192573 344770 181781 304040 212929 364538 299604 258541 222417 235546 259628 Homoserine 6529750 6902514 6646631 6898495 7102882 7040753 6820840 6917046 6169625 5616820 7311109 5541556 9612511 6797704 8054867 7574179 6040113 5394049 6807433 7396543 5665340 6360323 6440957 4826199 6722051 5695322 7068933 6033153 5226701 6971430 8867734 8058017 Hypoxanthine 831455 859204 859614 898535 910587 873273 900959 1359087 696381 1104980 10400 1095643 937483 837970 1137559 379261 847215 1464631 1191697 36859 751741 1663585 80727 1611855 1564860 956465 2001394 1622034 1237642 1165944 931555 1647719 Nicotine amide 189387504 199951296 196254272 200787328 208075536 194410336 196629680 164366752 178004864 166307680 239727824 184890000 234427632 196075568 270147616 210737728 156490000 169916528 148338656 247817408 198955280 131590376 217030352 228408256 167879472 130494376 231594592 210317088 184985888 165362784 177193744 161194768 Phenylalanine 1395837 1375199 1428114 1485750 1432204 1392385 1454822 1629193 1185940 1241826 1795103 1216800 1048116 1229786 1122188 1230035 1190151 1280921 1374649 2121069 1332354 1120759 1599247 1228464 1331484 1340129 1823543 1082725 1398789 1097295 1405865 1238293 Phosphocholine 2242436 2083636 2382524 2757280 2353142 3323738 2819364 1813146 1057021 1439401 1918331 1904460 2537580 1539409 1527038 3372721 2378248 3487303 2010949 3938231 1614322 1898905 1977521 1914742 2328632 2412873 2679194 1293291 1687736 653319 2363495 2435307 Proline 4090834 4451263 4524859 4484936 4604011 4437703 4178554 8522432 2131241 1854713 9662702 1566006 1771703 1932855 1734816 3082275 1358475 4258784 2563286 17454224 2512169 1385296 9237837 3228825 4442171 2053012 9240610 1495447 1647158 1470869 5905345 1791503 Pyridoxal 34324601.38 33494949.77 38685615.49 37732972.01 37329426.29 37745612.09 35881165.72 56209871.69 30009102.32 32264061.12 44261568.56 35423663.59 45107791.77 39967835.51 41893578.78 45778973.68 30376990.8 40457901.51 35609313.4 41680795.92 29274708.92 32157290.71 45241989.69 32638775.76 30246687.53 36368751.14 42248233.21 33580602.47 28096649.35 42607898.28 42722791.18 29783612.03 Pyroglutamic acid 16215285 17463552 17733682 18125286 19875416 19037890 18098166 18346538 16066318 15759107 17851426 16459277 15764989 16448823 19466658 15505853 14476742 23419706 17429184 18185998 17439848 16376479 17315244 19179242 17345104 17755462 19005206 16075660 15810811 15770497 16165055 17413836 Thiamine 8766491 9517904 9365057 9918690 9732066 9503624 9238997 6734828 8760825 7461768 5814649 7977321 9867063 7695008 11516134 9237048 6798257 8620307 6865431 8226881 7071345 8369331 5935514 6108627 6385686 4060542 4680571 6888824 5990976 8547388 7821191 9873264 Tyrosine 8478631.979 8987707.336 8849991.3 8844998.997 9235070.678 8967658.052 9107155.191 10732268.56 8434143.045 7633144.377 9767371.054 6544812.524 7858932.104 7956949.041 7596010.817 8019986.641 7776399.329 9999260.482 9999243.061 11226415.33 6923402.871 9900407.726 8582670.198 7296533.164 10319016.46 8386641.682 8361362.736 6854034.29 6722010.631 5578597.15 10073815.98 11085807.12 (+/-)-Propranolol HCL/8-Aminooctanoic acid 3632979 3893807 3886246 3936868 3969206 3951303 3861506 3059413 4507693 3880679 3201129 3492098 4885975 3277524 5247349 4093099 3613238 4249152 3244124 3513926 3254328 3195825 3230402 3044903 2514949 2986899 3205318 4147650 3898210 3833089 4024510 3743640 2-(hydroxymethyl)butanoic/2-Ethylhydracrylic acid 1134742 1085611 1132671 1196578 1200985 1206860 1189452 901753 1088833 1469840 916101 998528 1198851 918917 1288720 1263003 1066907 1500714 925313 1569183 1035983 1223967 859009 899159 849345 1114330 931017 813587 1254416 1147188 1228634 1170432 2/3-Hydroxybutyric acid 6962039.448 7221612.019 6994788.198 6864326.503 6792082.258 7347622.933 6848386.003 6423465.3 4976615.281 6066545.999 6568400.175 7033006.258 6863644.38 6799733.926 10185702.28 6104797.315 6182239.454 7305123.697 6256638.46 5757974.618 8990863.528 5831865.806 5313715.842 6136507.772 4786393.815 5300805.705 6883412.344 6090679.899 6610195.149 7594813.431 6751618.027 8601011.41 2′-Deoxycytidine 5064340.72 5250872.961 5255330.392 5406895.989 5441322.5 5426402.886 5166054.715 4811472.335 5261366.494 5412975.011 5266745.685 5078232.694 6772827.883 5143725.433 4666165.22 5448008.357 5362625.618 4024830.358 5414123.666 5432593.993 4680109.402 4731434.054 4435116.343 4995796.871 5706512.464 4194144.021 4896537.843 3836709.119 3921346.926 3766326.603 7290738.912 5814042.092 2-Aminoadipic acid 8260426 8390946 8540008 8947892 8231200 8715057 8720024 8168145 7455468 7581858 6960895 7226634 9739364 8611402 9934112 8553189 8980848 8301892 8428948 6835295 8973328 8245023 7513339 9090178 7973633 8155470 7534262 8239999 7875175 8056824 7903733 9119153 2'-Deoxyuridine 3276291 3458879 3332955 3392284 3551784 3299915 3612838 2664678 3563731 3772669 3207426 3598443 4972366 3381917 4144476 3646094 3526403 2510325 3205579 3403800 3300195 3317598 2726866 2787352 3547051 2174344 2751359 2692487 2583037 2654950 4151977 3749691 2-Methylbutyrylglycine 115760 132665 124958 132309 111478 120454 135740 101429 165900 137102 130278 104692 135620 139070 119971 132395 123919 114075 174062 154761 138270 115851 133736 108131 131649 111318 119606 147065 105548 122569 151274 121098 2-Methylmalonic acid 680953 674539 749965 779217 721890 716929 739831 210481 117726 147018 136250 150660 86359 165755 7348424 204741 255940 141372 223682 195531 110618 178124 154836 6819950 146629 161471 242562 219049 114227 124539 190613 288488 2-Oxoglutaric acid 2833959 3016717 2959486 3086135 3374599 3217554 3011550 2927371 2220887 2918524 2667314 2260283 2600385 2978991 1875377 2338927 2871013 3167798 3761745 2416386 2968473 3699230 3094250 3955579 3211412 3604117 2869740 2181490 2647861 1888478 3025962 3421604 3-(3/4-Hydroxyphenyl)propionic/3-Phenyllactic/Tropic acid/Acetovanillone/Mevalonolactone 142701 144948 130247 136076 117673 142971 151510 86210 168614 86805 109872 163611 335803 72439 113013 189261 85099 94796 77206 210279 83815 85980 200364 163141 76780 55025 136417 147247 94340 119937 146529 118993 3-Hydroxy-2-methyl-4-pyrone 130321 146770 160038 131787 140364 150252 142437 131881 135110 119173 90317 128654 170258 134464 181517 142661 123540 125235 123641 171797 156303 114427 100930 109523 135532 153692 102758 134664 132415 159934 134727 148063 3-Methoxy-4-Hydroxyphenylglycol sulfate 263843 293794 294244 292795 309968 296102 303213 280504 284334 287147 286478 252066 298395 327722 305671 237394 243954 307468 411328 276413 331555 286860 245920 297435 218741 211105 274312 239769 237631 257237 265957 289723 3-Methyl-2-oxovaleric acid 5003262 5228796 5201250 5207646 5520723 5163273 5124250 4576626 5572007 5957372 5211137 4185478 4824136 4663576 5696882 4724503 4903593 5969858 4993376 6550702 5993838 4976505 5047219 4914155 3698207 4434173 4894213 3739740 4355051 4381991 5072752 5932027 4-Guanidinobutyric acid 1718994.026 1801678.105 1797827.717 1776242.987 1999134.395 1776257.561 1755721.111 7139105.98 857153.2837 1172520.097 1692401.619 700243.9906 898988.4597 1253841.722 4225201.477 827757.2324 610468.8564 1917854.19 1441714.228 2086586.44 1003209.435 984887.2387 1572335.749 1919539.678 2573677.952 1624694.169 3525261.028 718943.974 1738741.317 657910.4608 1970021.516 1180987.552 4-Hydroxyproline 726128 704967 678378 661587 688996 773244 685460 1405149 524564 420485 1250738 422291 515610 413422 330979 660105 476150 789049 552390 2262721 537795 568266 1026738 561708 690528 487168 1844658 437844 486499 404800 1041420 577659 4-Methyl-2-oxovaleric acid 12140318.87 11615633.4 11614541.97 12037753.21 12234281.87 12882719.41 12317782.89 10030089.54 11642238.33 12708365.75 11345308.99 9950864.044 10867089.04 11799947.89 13634785.24 10657723.41 10465107.49 13494298.97 12630854.83 15137894.51 13932411.51 11987288.26 11115240.07 10382180.07 9145490.324 10954672.62 11007810.59 8853857.514 10362309.45 10705915.96 11471542.72 14381357.9 5-Methoxytryptophan 464475 587108 525813 511664 563357 560299 472887 378840 378118 298834 715984 558739 415241 686284 813458 420310 388653 449969 435856 426657 567906 418076 488037 315548 723091 576894 518369 772187 373653 549622 354021 399422 5-Methylcytosine 383948 382708 404595 413526 427978 399279 404052 273336 436310 359294 220523 189480 567874 347352 573824 634144 608237 581110 233835 441295 246472 315505 383527 203694 340723 246236 413925 376964 349741 360765 458919 327438 5-Methyltetrahydrofolate 682496 675356 838088 944811 890139 934355 767285 571811 854475 819634 917935 766406 1046624 778475 915754 762483 758771 618952 792916 765020 698022 704497 794982 657717 851295 571203 668369 686781 655344 705686 928416 1006234 5-Methyluridine 130321 129245 119820 141771 140615 118884 128003 109027 137439 148277 111656 133287 177443 140767 159983 159981 133582 126991 101988 134460 119106 137518 109926 106662 132418 83983 112084 109167 91950 112298 157582 154593 Acetylcholine 900727.8142 1521090.482 1137251.453 1372456.392 1301981.293 1263406.567 1186831.988 2538410.235 914223.8139 1059195.57 1976485.317 761571.0523 694412.7503 671230.7865 1095303.46 795329.7003 576497.497 1013693.227 1173618.686 3203700.19 813962.3914 1007242.684 2129483.954 1035104.382 1104001.879 907168.7153 4249137.894 814659.6728 804602.6965 503421.006 1272868.698 1009857.522 Acetylhistidine 187899 260579 257940 259920 267379 213106 263951 212817 250259 200393 247489 208930 272397 254465 263244 239709 212981 252218 253470 245428 254603 274073 283653 241283 165260 258876 211410 255738 239033 201904 238122 240822 AICAR-MP 231856 259949 237789 240802 238528 215903 238590 172999 224188 207257 231750 206250 190973 230157 174093 257999 311023 275927 222487 288305 218525 165869 321953 147465 137291 167855 336673 220113 285458 315740 210494 218685 Alanine 6260045 6155797 6477798 6337690 6359217 6254863 6346552 7474474 6051128 6148882 7084999 5087106 5451902 5820573 4847588 5433262 6075752 7563766 7196941 7998993 4856954 5833949 6821296 6082482 6552046 5674545 9503899 5397469 5299545 5713722 6796360 6495400 Allantoin 2001259 2069088 2077230 2084688 2175533 2049512 2056851 1868039 1797540 1753737 1886973 1572470 2412280 1886389 2557084 1832983 1882650 1827912 1665672 2495607 2133800 1707552 1819052 1410135 1990611 1882604 1479507 2025930 1649662 1662352 2550985 1921540 Anserine 807191 926537 851084 915361 930544 870496 936607 973327 851777 749428 752807 836203 847283 719863 948766 856257 772726 628320 820212 849044 953313 1038259 934929 866241 807197 1093534 1007314 1123824 769863 707290 770775 910681 Argininosuccinic acid 84216 93003 75983 83217 86279 86721 96138 72803 68562 75918 62849 64763 101117 81265 125798 89308 69153 74901 85110 98561 97985 80937 73142 59602 81478 86316 57343 102537 57901 48482 87511 78235 Ascorbic acid 59226640 59600180 54105416 56743600 58385176 53332532 61601896 49375236 45748916 43283800 42777468 41419576 54378524 54712112 63143044 42286804 45557528 44556468 51225552 39766232 56034208 51303620 40361820 48266100 60811344 67286368 38427640 47442628 42144136 44134432 50572372 44582368 Asparagine 507496 423410 454220 377346 442819 419380 414681 634160 319132 383291 541263 343180 305760 491214 324119 216252 353629 421111 526141 713335 440551 448860 607370 533272 418774 492046 862072 345137 394107 430745 505097 346717 Carnosine 768899 914909 797315 1004203 938197 874795 878216 3846173 147649 265382 2145054 94448 166736 112005 238327 272855 71800 766737 444307 4882319 175335 57537 2107219 1153869 903566 303202 10776950 108753 247296 102637 1444967 83175 cis-Aconitic acid 3977918.809 4834179.779 4285141.009 4803218.158 6423083.243 4047222.994 4242885.234 6176136.634 3234559.243 3830150.618 6239295.667 715662.4347 4214566.909 3409842.133 5847935.306 3236108.046 2926652.094 4334983.542 3220670.643 4793867.517 4490519.734 3291518.209 5789883.103 3584541.125 3749652.883 3997257.628 6625994.945 4076023.888 2612129.643 4298488.196 4140057.315 3532091.803 Citric acid 9065072 11181069 9747539 10393424 8903987 10407248 10789490 8131795 9791701 11746794 8784373 11617278 10004487 10154812 29097626 10518596 9337311 10980976 10101377 17525366 10700693 8046431 12331246 6078765 8837139 9528034 3816149 14974819 8576467 4722845 9273236 13627144 Creatine 3955164 4092951 4330989 4305595 4273267 4298447 4253141 7897022 2781984 3049394 5518867 2889610 3027789 2981271 3554543 3183145 2621955 3639393 3356818 8152207 3280440 2983518 5658722 3815819 3301866 2725779 13679877 3758415 3243834 3272566 5444611 3565287 Creatinine 158794992 175662720 176857440 183558176 181305632 171435008 169764800 119221120 195273440 165971696 157694896 187999776 194755312 186003312 215471360 191193440 168726944 173905072 177696656 144753936 210476480 150010080 153231120 168034896 154365632 141093120 115164936 188568640 181926496 175867872 151125264 184404048 Cystine 125852.2682 119704.602 131161.8456 135307.669 128026.1131 133854.3552 122284.4024 123245.1891 135925.3927 124614.3353 123913.4793 126094.351 123751.6633 124065.4741 126027.9663 120650.8532 123671.7745 117968.5065 131581.4112 124919.5113 131838.0728 126054.1225 127627.5397 128516.5293 124777.8016 124905.1421 130842.3584 130797.9856 126554.7167 127482.508 121793.8544 127468.1203 Cytidine 858802 902989 896533 921401 934621 878202 923197 795573 813965 1119030 859298 840220 1095483 816037 908639 922120 952491 895111 805669 891678 927697 835851 870713 938885 777096 581948 940279 741840 810596 722640 846435 962351 Cytosine 690819 749894 752664 758140 763530 802920 757621 586003 1140142 748327 412540 442828 1211513 870913 1104367 799735 890759 1403165 909985 433695 465851 803434 596173 503927 958283 708577 435348 621794 540050 630397 617729 964794 Diaminopimelic acid 95386 100626 97969 113728 118378 101004 103701 116305 99030 109343 110051 102649 110357 126215 121293 84729 99096 86251 101380 96671 123150 86921 99043 101104 94475 113383 91970 105055 113731 88752 110529 108349 Dopamine 747836 902103 817381 866602 918172 911207 833455 689782 648037 691618 801184 802595 1002149 772523 867135 812910 729785 857126 795210 794903 957313 663083 808054 933106 976595 930790 699436 899919 567349 670691 751254 657530 Galactonic acid 2895513 3134280 3038379 3168335 2998721 2660108 3340651 3378375 2661836 3080579 3196689 2473888 3472849 3516317 4270338 2838514 2700558 1112388 3000413 3865234 3056847 2775081 3129016 2676410 2382303 2624227 3641905 3046734 2442556 2218695 3442635 2851560 Galactosamine/Glucosamine 102137016 103759928 108881512 109051224 107202584 107916600 108390112 102673240 97025440 92300160 89560104 90341376 121341928 109039656 123932096 108943816 106596768 103955120 104502824 85658168 111807480 99138800 92122008 112340168 98495688 98599384 93844344 99769384 95836752 98512640 98819384 110566368 Glucuronic acid 654123 669152 670222 747771 775886 591702 670206 680423 701764 774576 776588 552858 761855 518327 828308 737495 677565 666729 615198 979157 752370 460931 779136 601054 491075 484108 655841 694423 553350 518950 666330 572639 Glutamine 149820178 157963937.7 155155557.9 156364112.2 160916038.1 151795998.9 156286704.6 165595050.3 141608074.1 142648557 171469462.9 149305224.7 152892322.3 167887968.4 155502906.9 135557001.4 134572501 121866836.2 145922239.1 164495649.5 146932482.7 159907448.9 168712347.4 165894234.3 152266133.6 162357936.8 195268022.5 151430322.1 143145036.9 155416361.2 156195536.9 148432281.6 Glyceric acid 1204540 1206059 1287017 1339083 1304978 1328241 1281903 1132398 1030860 977453 1182202 1106249 1235806 1067684 1367925 1207141 1088534 1190240 1076477 1423277 1268920 1130855 1182362 1034672 1161320 1107514 1015202 1354266 1186109 1184318 1233457 1476612 Glycine 385246 401258 404500 463350 404144 339973 337178 335887 426832 317266 423885 316782 529678 348338 451784 405972 373628 249044 337979 400241 274780 370047 317643 284912 410730 372698 410422 324354 296812 388229 555200 410436 Glycolic acid 24978738.66 27881336.2 27952806.33 29557061.49 37568664.39 27309298.54 29322540.15 27249141.64 23040474.01 23381572.51 24332412.74 24352519.45 27340786.95 27550899.94 37229043.95 27459864.13 25343194.52 27340482.67 29304450.53 28547852.6 31457607.15 27554844.35 35034314.89 26702550.06 30053878.02 25421049.69 17904504.1 32263782.8 27198500.68 17671936.03 53361364.81 27798764.63 Guanidoacetic acid 175767 193516 204264 233160 232571 216061 192136 345924 146127 142104 346135 110690 139638 157521 117324 196114 98997 170076 145160 533423 160003 148988 304322 141577 196178 116865 272513 115901 107721 106283 341300 160337 Guanosine 118101.0773 120948.5049 136593.4074 130268.0449 133877.8059 132068.6579 133427.6404 588295.1037 59833.76679 57468.91052 91141.30423 58120.0717 58928.91594 82967.83368 45940.26111 64176.5754 37798.30557 133548.4989 86584.66184 187883.0101 61619.98858 63246.61459 137153.1749 137858.0514 139812.6813 49679.22661 722933.4371 71133.17018 63642.76786 42728.69229 193483.6157 93049.01728 Hexanoyl Glycine 699980.9576 677048.2577 737925.715 771603.0985 786946.7047 701577.9388 747003.1657 647341.9489 816667.9015 898000.4812 763825.2103 804556.6506 615049.4434 611516.8587 613468.0728 644138.7013 731860.222 849496.5998 777377.8569 658167.7423 684586.6136 736214.1543 751739.5328 941474.3668 607217.0083 747745.349 796648.842 620779.6981 612841.113 633957.5461 598169.9624 823126.2196 Hexose 158910000 165315888 168199248 166364480 166512128 166774688 170243024 163847776 151156208 147408752 139748160 144351200 194766192 170236384 197315152 173949680 177066448 162735232 171636048 141253856 171807840 158902816 147937648 175406528 157450960 157325360 147586192 164365504 150071584 152769760 155258784 179378976 Hippuric acid 177068.2512 194947.2478 186038.8689 181645.2837 170154.9584 182490.0926 189804.9909 179091.4314 46076.64831 141177.3818 344441.6251 92080.64129 18507.19731 160532.6616 142254.4238 92563.4503 93313.62118 168577.468 92775.56131 950096.2746 76365.78049 135253.1818 261286.5398 98106.15487 219525.9097 158641.1061 152577.5683 15468.5598 148465.5146 114032.6217 174451.2613 122199.1241 Homocitrulline 48217 48180 48504 47736 49547 54441 60638 49399 50363 74198 60248 42671 56551 40891 30985 52537 57894 42649 49482 51353 69911 57905 61543 36929 77234 81295 53351 54806 45457 52034 40482 30050 Hydroxyhippuric acid 11486513 11865771 11495462 11737892 11954003 11598090 12437074 12206338 9428000 12019900 12157569 11724298 9913826 11291930 12852529 13305012 12595172 11664559 11852362 12038281 12597655 10696970 12020480 12600081 7901724 7955076 13007599 10854955 13962658 9407879 8529592 9633925 Hydroxyphenyllactic acid 8728337.398 10046742.66 9370477.909 9598591.426 9821406.474 9067930.473 9508544.875 15980958.12 6437870.008 6778806.181 11652801.34 6974447.033 5599434.533 9089889.854 4534997.306 6501320.008 6319842.29 8627660.383 10497227.73 18364934.04 8370595.077 8849432.822 12648275.87 9069295.341 8457727.009 9130171.528 20786567.75 7752292.495 9687954.428 8549106.795 12975824.87 10560935.99 Indole-3-acetic acid 337133 325758 346038 335919 346006 316973 348786 335115 298907 337139 260618 263539 338927 316253 417220 326744 325906 299570 385724 341116 359286 302051 330381 343279 291523 162333 307326 325652 290477 396011 334816 370397 Indole-3-propionic acid 102168 99915 111717 124820 115915 118815 115373 104918 60564 25667 168644 34053 78693 86750 80666 158853 54836 81767 30345 661110 103223 40678 392884 44208 44010 68808 117514 52484 66690 62089 176010 76516 Inosine 9706058.592 10050076.09 10040458.86 10192526.45 10270760.79 9731158.524 10116976.45 41238521.39 1216165.127 1403242.23 17010004.44 1891943.337 1125305.121 2201895.982 1306724.391 3662607.261 598557.8632 4915193.93 2348297.612 30484125.85 4369179.612 1287977.688 18942253.71 9558278.223 12207237.66 2165512.6 52479654.32 1620720.403 2445471.923 1089632.377 12774103.04 1740699.009 Isoleucine 6051659.43 6048272.246 5906357.291 5901153.459 6212578.063 6061929.5 6406457.731 10292000.36 5522623.802 5811122.702 8198744.671 4182457.414 4494137.449 5096949.709 3483175.998 4781177.111 4885898.614 6501263.298 4692843.085 12542606.2 5073031.97 4573170.651 8124836.847 5631402.51 4868909.83 4898022.69 8863684.981 3284396.783 4377529.305 3807302.372 6290804.888 4613578.77 Lactic acid 686327168 736649088 733892288 755536448 789348800 750465600 744333824 668698560 620099008 620958272 638900672 660016000 659697472 578918912 774334016 701666240 723992064 811501504 890031296 636998784 690879744 877557312 656692608 663471872 670849216 675535040 687355392 692166080 658872192 622598208 884117568 960811840 Leucine 12524600.51 12434283.95 12005465.75 12555224.86 13905143.08 13195558.81 12379528.18 18809696.82 10663298.12 11656712.89 16790736.59 9746532.034 10108982.73 10923319.85 8906876.725 10005135.06 10393381.55 12522660.86 10292122.61 24161612.04 11039893.99 10294448.54 16198060.95 11199410.7 10692182.56 10914685.5 16385967.92 8081513.852 9562283.135 8781692.152 12274407.24 9713305.303 Lysine 8000305 7853479 8263338 8545285 8198801 8187638 8600897 9699117 8607221 9518805 6564057 7775867 9213142 7330584 7230574 8108193 8450962 9052141 8128093 8682434 6968176 7998665 8551599 5743348 8455219 7196051 10114340 7379532 7327344 7811101 9095662 9376210 Malic acid 2902121 3159858 3011266 3183123 3204017 3244987 3218398 4640602 1764458 2659414 3012447 2044499 2097627 2959037 1626200 2100731 2549140 3383983 4712954 3297935 2768339 4283390 3562757 3933897 2974804 3207425 5251292 1723682 1988555 1463688 3729347 3441636 Melatonin 1466167 1761400 1544872 1627841 1702877 1750061 1695084 1086980 1215667 1308308 1397332 1501064 1118652 1789601 2517750 1294395 792675 816305 2277120 1795565 2567291 1390131 1675091 1473915 2794408 1475653 2009306 2026594 1437914 2424754 992223 1704185 meso-Erythritol/Threitol 247023 229537 279469 254479 234070 291584 198190 233636 242146 193676 239367 277331 253253 255865 325176 207916 196227 209542 211211 222717 286153 186507 216587 219945 254575 292985 184736 237986 212405 259032 272841 252315 Methanesulfonic acid 2363371.251 2432828.219 2275151.203 2423787.176 2283756.955 2399921.281 2516828.311 2274490.516 2133302.899 2110549.131 1872513.867 1625172.072 2641588.525 2061043.354 2471643.391 2002109.572 2872107.183 2030169.795 2657608.401 1532090.046 2821187.052 2242504.123 2060358.385 2365455.051 2107316.335 1727990.527 1851639.101 2481371.219 2005096.468 2015634.26 2202121.115 1942767.819 Methionine 659094 695356 694284 717403 736240 690361 696752 792621 679178 699076 816558 621454 638906 551325 512286 610197 567546 696533 599662 860580 655705 629153 753634 621190 666277 644219 873938 592711 752904 583068 722204 697970 Methionine sulfoxide 375450.1227 365588.4504 453554.0572 426482.3691 437647.1146 400103.85 379251.3696 395372.3702 396339.413 406782.2764 444643.3205 359214.601 406562.9056 378677.7524 385939.687 398532.9008 398669.7385 382619.3917 362990.8416 538512.3414 468605.4044 390327.4674 455638.0724 358984.6664 552633.0932 517167.4533 433168.4574 434098.407 372999.1408 434144.4939 402374.0923 365500.2688 N8-Acetylspermidine 117361 122424 158449 156645 137791 186136 127157 88772 104309 132555 104182 131435 207186 132068 111691 165212 179028 177700 154198 141979 183205 119034 116507 197592 157988 151616 52710 112329 135386 102105 155554 107336 N-Acetyl-alanine 1145424 1237400 1226821 1252225 1306712 1259660 1203647 1129868 1319217 1314400 1236210 1181841 1091863 1107367 1213876 1115840 1133104 1272140 1255053 1238341 1253538 1150842 1191101 1263090 1145620 1057965 1243683 1121950 960523 956506 1196685 1267721 N-Acetyl-arginine 180383 195837 187747 194111 212556 205637 189565 184474 199882 151681 141567 175352 224328 155507 183430 216816 162437 180471 228850 184742 249379 188987 173365 170923 182187 201337 145230 178273 173475 163369 176204 205570 N-Acetyl-aspartic acid 757625 809067 815573 835279 863968 901285 843204 1416428 732810 838871 711219 901680 879010 765908 653163 563099 609667 789998 828162 885009 553409 1188031 808850 1283364 740191 963805 618122 572531 587546 408298 826128 1072320 N-Acetyl-glucosamine 194315 194292 198878 222774 193592 184253 224537 216907 165733 157219 175703 181611 217165 216438 259784 190641 188075 177468 204934 224643 209470 195688 175683 177322 192129 162509 162600 244168 158532 177746 227775 202505 N-Acetyl-glutamine 2197126 2251872 2246241 2397453 2415372 2266992 2376364 2016687 2514742 2305610 2219659 2266494 2194916 2004659 2559281 2239274 1945353 2332787 2406709 1966467 2667937 2561212 2100781 2222146 1944627 2126890 2242750 2481855 1885173 1714294 2238541 2670116 N-Acetyl-glycine 698945 771990 742580 758061 754946 773113 792571 608379 799908 728194 765433 702311 757568 640913 877071 763636 669132 795844 701311 731569 754246 708348 713099 680122 674322 670251 689964 790751 669246 686579 757054 918367 N-Acetyl-lysine 319980 348138 340947 353350 359886 331707 334603 313684 314715 309612 218118 284101 406978 350331 332906 321589 270151 308149 324798 293536 368269 364840 304816 221370 329873 333029 243151 343784 358312 290373 380174 405638 N-acetyl-methionine 62964 71276 64510 72239 72514 71417 75002 61323 72682 72717 71515 67756 52229 51095 54374 59713 58594 79927 69800 57931 56356 74928 74116 79445 82016 74196 85645 61062 61539 47193 69666 77237 N-Acetylneuraminic acid 4505719 4657031 4614524 4926898 4889416 4615167 4820956 4395571 4911430 4457168 3872527 4262287 5080008 4013610 5574490 4810920 4145092 4458290 4655595 4420498 5452808 4750911 4096492 4622166 4443415 4819919 3730483 5245287 4199714 3718350 4726648 5296083 N-Acetyl-ornithine 510406 550837 519348 564685 544815 513029 538580 500154 511863 610815 598977 572171 409047 545944 328693 433992 583829 551564 476687 428885 509349 516548 614868 531919 805345 725828 546583 561533 600813 548958 522089 456652 N-Acetyl-phenylalanine 136267 124352 141688 137632 137804 120261 141744 110068 139680 118991 132719 135775 113074 136836 147730 116106 96858 101501 163241 124996 129835 124567 120178 110089 130042 121467 123990 118886 152796 112278 148015 144112 N-Acetyl-tyrosine 161829 175627 168858 171872 179939 170210 157314 154316 205729 188357 178318 148379 173956 178900 164866 172976 161302 157959 234226 156530 135421 166333 176898 166196 159757 124139 123508 136719 126976 86717 169716 225387 N-Formylmethionine 43131 49402 46803 56911 48080 48743 46534 45192 53181 36531 55232 43796 41493 52029 38848 44963 51713 59065 62597 33048 47378 46004 54304 54219 37724 44386 43272 39172 45520 37430 47679 34533 O-Acetylserine 299100 312876 325113 305606 314712 329447 346924 344308 318057 325150 302525 279808 287272 269530 351258 291988 285047 307280 288007 351547 306665 320121 269927 310428 282812 277902 363065 311706 239556 220704 352223 370912 Ornithine 1529306 1556075 1494048 1505446 1517697 1480061 1411164 1429516 1256444 1317670 1331130 1311338 1541952 1314644 1321805 1775810 1504198 1774186 1622887 1468810 1189187 1450048 1475321 1384701 1308568 1383081 1524493 1326619 1278986 1329120 1545253 1542776 Oxidized glutathione 51723 57789 57525 60833 67715 66651 58213 80896 33273 60769 66499 62545 91787 69556 86109 34267 68555 76218 69274 88182 55052 131292 45960 63074 108025 71822 158010 164735 91230 95569 41363 94414 Pantothenic acid 18653826 19514484 18583174 20176652 20193302 19079872 19946400 18042388 17761066 17413544 18648380 17282436 22641528 23873808 23370494 21084172 16184803 20810030 18962532 17891254 13813828 19921196 12922426 17323244 19221620 18746004 18283692 16923264 16518844 17046378 18208446 20245758 Pentose 5042228 5217069 5110674 5226457 5127844 5111646 5182861 4939804 4766595 4458702 4246995 4226550 5620743 5178584 5845388 5208348 5192988 5153856 5095882 4539052 4962632 4880002 4714887 5426580 4852682 4854722 4179828 5064792 4643352 4654734 4622076 5800143 Phosphoenolpyruvic acid 489515.2967 540101.127 566340.0063 541862.3823 533391.6084 556437.3932 524799.9547 532616.7387 503026.5457 449751.2933 454418.0347 445011.7886 598977.0158 557709.341 591472.6229 534758.0678 505747.4224 539128.4221 549972.4307 478320.2937 518129.0248 557415.2303 491963.1526 521011.8854 495254.5967 487754.1342 502217.793 491627.8369 506037.4038 514620.3738 502765.1083 539097.6732 Pipecolinic acid 2049219 2127732 2071120 2088462 2263504 2092199 2131027 3251219 1222912 1212629 2165221 1157719 1619165 1551346 1279162 1398635 1575212 1692569 1740005 3788685 1895078 1645139 2266751 1325900 2111623 1814447 2252017 1162303 1155463 1103193 2737442 1353113 Pyruvic acid 15806206 17198448 16883180 16754059 18293002 17653428 17116910 15846265 13637410 14013307 14803729 13766075 14046614 16124512 16318583 14459861 16390125 16523232 20340766 14213386 17792314 18800364 15427117 16603724 13875578 14176911 15414910 14850696 13379751 14185365 19239470 18636296 Riboflavin 170849.9575 280332.3205 238923.1121 247559.7917 228516.9783 292763.4113 247717.2417 164692.3963 257650.465 177229.634 211772.2458 198678.142 156142.976 190591.9308 286395.4347 216240.9696 134181.8363 239693.9481 160302.5162 178918.2103 192170.1183 204672.4777 154750.1337 174355.1604 177120.7319 151687.281 202746.235 197289.5121 170221.6589 366190.5725 288909.0323 351525.526 Serine 1815147 1888628 1986007 1937151 1897225 1688939 1927731 2045356 1697297 1737129 2301716 1855863 1873365 2048316 1551072 1629978 1546491 1658559 1996569 2053622 1753561 1691129 2175583 1806212 1800881 2220258 2636710 1850595 1901462 1883084 1995214 1609087 Sugar alcohol (C5) 739456 878697 830684 780662 793250 815838 830539 852007 711003 639997 638668 737397 816473 728028 915561 833111 735262 847077 821338 684257 824103 795300 722341 660637 889184 814715 565723 909632 688220 675212 874809 709442 Sugar alcohol (C6) 7558848 7724128 7528115 7606307 7745731 7442842 7843644 7583782 6690989 6278614 6108949 6507712 8583379 7244948 11420746 7900827 7270068 6965355 7069721 6473917 7446763 6667730 5717584 6892955 6025141 6753409 5778565 8725947 7427391 8276688 6821924 8039016 Taurine 4413779 4654725 4482693 4480165 4704854 4252532 4581374 13105622 2926467 3257729 5512168 2759790 2187856 2659183 2360126 3074189 2284929 4472596 4426999 9884835 3251518 2991287 7421566 4092621 4314720 2278686 23612376 2765182 3014117 2648894 7502376 3024424 Threonic acid 33079812 35649480 39676532 38989928 35298248 37973616 41102592 37556228 30231404 34790260 36579012 35813700 35833008 36845928 49398304 40174408 36753940 40718180 43831388 44766960 44501020 40792440 51387472 41443752 44156816 39074272 40808824 47696372 42999436 42192772 49751740 40344052 Thymidine 1218003 1270643 1320329 1359987 1278940 1196139 1319744 1048462 1298112 1369966 1294543 1179677 1537434 1266573 1416001 1493368 1397071 1124470 1222165 1296233 1151595 1130737 1145114 1075347 1206780 985935 1024170 1190893 1039888 1091658 1486195 1516896 Thymine 327365 310947 298428 329308 325700 334543 347045 234889 301597 320712 225780 284518 379466 321594 346255 382275 457127 338645 413602 261784 271918 288851 255416 354443 342578 226717 180192 201687 270848 268078 286116 315898 Trigonelline 3283222 3918497 3143030 3171377 3127150 3516416 3589272 5524979 2514098 2697037 4988878 2565180 3366329 3201724 2808201 3141250 2101531 3363931 2853948 8386479 3343086 2450862 4899612 2618078 3105944 2361583 4524214 1883095 2246591 2092781 4059249 2787964 Tryptophan 606525 615663 622163 590514 601885 573001 642527 778452 445279 440948 856912 370958 413482 429283 404049 584181 455322 531003 568821 1525063 555673 526750 750947 522474 430160 465270 586546 364810 499952 472777 667898 499506 Uracil 1312701 1295691 1267220 1344738 1353648 1342565 1391424 1228144 1134345 1308584 1033340 1328864 1519646 1162601 1587889 1368788 1235240 1278879 1171107 1245963 1323879 1131136 1182991 1117386 1365583 1205587 1100591 1479464 1274789 1391588 1245967 1220259 Urea 33028204.03 34643746.42 36212856.15 37117326.58 36705816.61 37118001.55 33672307.35 31880107.77 31357660.47 34367931.21 35776682.85 34260196.21 32650586.73 33540468.37 38032969.13 31911022.12 31385584.45 32693630.9 35595379.44 35017654.96 35271919.97 36995474.84 35766049.14 33063136.02 36935344.16 30728502.51 33165458.44 36431638.1 34112023.89 38203065.38 36398168.22 32915014.33 Uric acid 2917150 3121309 3049806 3163184 3254921 3091270 3116354 2320391 1843040 1694161 6102045 2142624 2146270 2291506 2563819 3179032 2164550 1999324 2743576 8722318 2596607 1756898 4677510 2362438 1798696 1761505 2503029 1830791 2034305 2013965 3095574 2238722 Uridine 3041304 3181535 3167193 3271332 3295556 3093475 3300061 2835449 2908940 3645340 2695846 3256824 3963564 3382880 3666841 3184582 3254981 3072588 2921632 2877506 3120985 3116846 2865701 3388765 3221258 2245886 3164491 3108432 2953076 2866913 2686007 3123194 Urocanic acid 102979 131625 149148 80107 125158 107453 114100 204692 76575 22183 38846 19485 17682 114809 171612 12662 12474 549977 50899 202525 67053 13617 36111 124488 177614 161976 43901 7637 56907 74729 76222 17635 Xanthine 2829917 3111622 2885505 2940747 3019169 2895078 3071939 3953880 2705517 3000410 952718 2692883 2682584 2704759 3034302 3321667 2617020 3134231 3073022 629531 3089050 3118167 2506315 3475244 2559909 2436919 4438890 2838777 2545282 2531850 2523148 3102194 2-Mercaptoethanol 4705611.701 4868803.636 4908477.208 5354780.371 4745851.477 5095463.205 4769873.506 1506892.277 2122361.58 2383353.976 2332396.367 2793462.635 6299056.423 4572502.307 1549431.492 2776209.92 2744399.947 4992086.389 3378247.072 2884178.635 2128162.514 3685532.107 28141321.65 3886074.136 2905495.26 1335005.489 1330455.718 2001143.816 4816838.461 2040513.747 4748540.971 1735913.857 Caprolactam 1548873.754 1525993.785 1601822.213 1668542.797 1636415.929 1651955.554 1558643.705 1501798.019 883939.4392 582246.1089 405825.9407 707117.2877 1933772.462 1534881.577 3984221.357 1673467.834 2807779.928 2160693.728 2600936.482 1111724.99 823751.4478 815494.8395 1127675.888 927522.9088 1183349.988 1676294.837 1105942.395 1479895.007 1325563.301 1923063.346 549361.0142 1903619.877 N-Benzylformamide 1687293.076 1693769.019 1725281.094 1684189.992 1767285.945 1592663.05 1757952.08 2066108.912 1618315.106 1374134.477 1923927.907 1289882.313 1432910.135 1584926.988 1431473.823 1570173.897 1474971.649 2012667.403 1922970.01 1908537.233 1283231.513 1879969.848 1618978.958 1459792.317 1868575.527 1705055.458 1530310.458 1274200.207 1241361.092 1184735.702 1930138.556 2063110.896 2-Hydroxyquinoline 747298.6637 772682.1913 836717.5664 847732.1994 854735.5752 774641.6139 882475.6591 348058.269 92881.28922 118274.4584 151623.0987 1059459.844 1318702.187 971950.2743 286082.8808 1504389.931 1644825.292 1153680.317 1440546.549 441802.0677 683205.0675 399235.1035 921978.7247 176560.1928 255369.1767 488390.4597 243948.5542 184205.3321 791685.7732 247798.1198 273317.9909 331992.0572 2-Hydroxyquinoline_2 8352991.722 8101559.049 7993529.353 8223014.69 8648278.238 8266235.773 8111245.156 15433408.17 70312.16293 2475721.114 437118.8423 5094603.025 25998659.54 11102682.04 5389781.431 14129864.73 23656958.24 9281590.206 11507148.8 5571655.888 5412886.982 11964871.03 3911206.472 470682.9994 1546623.139 2991417.577 3414398.128 787442.6754 8521477.816 5899178.949 4467061.897 14375478.17 3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 9858173.445 11445420.9 11319220.21 11501879.03 10811347.49 11319835.05 11325745.88 7241708.852 13702144.04 12730265.99 12138001.3 10753464.76 9274049.001 12093565.95 14277609.13 8683958.423 10845979.44 7557398.729 11968529.27 9557420.215 13470505.95 7177418.336 8530092.997 10609638.02 12268930.7 9194608.246 11738367 14693578.22 9204694.327 13513504.41 8624059.717 9597474.908 3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 706259.3544 738224.2557 691020.8618 861236.7923 852282.3379 833553.2368 830173.514 631849.9388 553622.8636 648864.1907 773064.29 758074.9059 923234.7474 918694.2934 1169360.799 829887.1406 674430.0834 641606.4385 735903.1478 930239.5406 1026790.796 630375.0307 860347.2965 682182.5115 1009734.169 874278.2956 567930.5886 961345.7566 720008.4127 718175.6399 490173.1863 626052.4102 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Compound # Annotation level HMDB_ID InChI 1-Methyl Adenosine X00875 1 HMDB0003331 InChI=1/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 3-Methylhistidine X00644 1 HMDB0000479 InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 5-Hydroxyindole-3-acetic acid SL00196 1 HMDB0000763 7-Methylguanine SL00201 1 HMDB0000897 Adenosine X00040 1 HMDB0000050 InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 Allopurinol SL00210 1 HMDB0014581 Arginine SL00047 1 HMDB0000517 Betaine SL00217 1 HMDB0000043 Carnitine SL00221 1 HMDB0000062 Choline X00026 1 HMDB0000097 Citrulline SL00058 1 HMDB0000904 Glutamic acid X00061 1 HMDB0000148 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) Histidine SL00253 1 HMDB0000177 Homoarginine SL00088 1 HMDB0000670 Homoserine SL00090 1 HMDB0000719 Hypoxanthine SL00092 1 HMDB0000157 Nicotine amide SL00286 1 HMDB0001406 Phenylalanine SL00125 1 HMDB0000159 Phosphocholine SL00292 1 HMDB0001565 Proline SL00296 1 HMDB0000162 Pyridoxal X00009 1 HMDB0001545 InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 Pyroglutamic acid SL00297 1 HMDB0000267 Thiamine SL00311 1 HMDB0000235 Tyrosine X00139 1 HMDB0000158 InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 (+/-)-Propranolol HCL/8-Aminooctanoic acid SL00002 2a 2-(hydroxymethyl)butanoic/2-Ethylhydracrylic acid SL00008 2a HMDB0000396 2/3-Hydroxybutyric acid X00748 2a HMDB0000008 InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) 2′-Deoxycytidine X00922 2a HMDB0000014 InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 2-Aminoadipic acid SL00169 2a HMDB0000510 2'-Deoxyuridine SL00007 2a HMDB0000012 2-Methylbutyrylglycine SL00013 2a HMDB0000339 2-Methylmalonic acid SL00014 2a HMDB0000202 2-Oxoglutaric acid SL00015 2a HMDB0000208 3-(3/4-Hydroxyphenyl)propionic/3-Phenyllactic/Tropic acid/Acetovanillone/Mevalonolactone SL00016 2a 3-Hydroxy-2-methyl-4-pyrone SL00018 2a HMDB0030776 3-Methoxy-4-Hydroxyphenylglycol sulfate SL00022 2a " HMDB0003332" 3-Methyl-2-oxovaleric acid SL00023 2a HMDB0000491 4-Guanidinobutyric acid X00931 2a HMDB0003464 InChI=1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) 4-Hydroxyproline SL00193 2a HMDB0000725 4-Methyl-2-oxovaleric acid X00592 2a HMDB0000695 InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 5-Methoxytryptophan SL00198 2a HMDB0002339 5-Methylcytosine SL00199 2a HMDB0002894 5-Methyltetrahydrofolate SL00200 2a " HMDB0001396" 5-Methyluridine SL00035 2a HMDB0000884 Acetylcholine X01208 2a HMDB0000895 InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 Acetylhistidine SL00203 2a HMDB0032055 AICAR-MP SL00207 2a HMDB0062179 Alanine SL00208 2a HMDB0000161 Allantoin SL00041 2a HMDB0000462 Anserine SL00043 2a HMDB0000194 Argininosuccinic acid SL00048 2a HMDB0000052 Ascorbic acid SL00214 2a HMDB0000044 Asparagine SL00050 2a HMDB0000168 Carnosine SL00052 2a HMDB0000033 cis-Aconitic acid X00677 2a HMDB0000072 InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ Citric acid SL00057 2a HMDB0000094 Creatine SL00059 2a HMDB0000064 Creatinine SL00228 2a HMDB0000562 Cystine X00455 2a HMDB0000192 InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 Cytidine SL00061 2a HMDB0000089 Cytosine SL00230 2a HMDB0000630 Diaminopimelic acid SL00063 2a HMDB0001370 Dopamine SL00233 2a HMDB0000073 Galactonic acid SL00070 2a HMDB0000565 Galactosamine/Glucosamine SL00238 2a Glucuronic acid SL00073 2a HMDB0000127 Glutamine X00034 2a HMDB0000641 Glyceric acid SL00078 2a HMDB0000139 Glycine SL00079 2a HMDB0000123 Glycolic acid X00262 2a HMDB0000115 InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) Guanidoacetic acid SL00249 2a HMDB0000128 Guanosine X01885 2a HMDB0000133 InChI=1/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1 Hexanoyl Glycine X02352 2a HMDB0000701 InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 Hexose SL00042 2a Hippuric acid X02296 2a HMDB0000714 InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) Homocitrulline SL00089 2a HMDB0000679 Hydroxyhippuric acid SL00258 2a HMDB0006116 Hydroxyphenyllactic acid X00495 2a HMDB0000755 InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1 Indole-3-acetic acid SL00262 2a HMDB0000197 Indole-3-propionic acid SL00263 2a HMDB0002302 Inosine X00125 2a HMDB0000195 InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 Isoleucine X00173 2a HMDB0000172 InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) Lactic acid SL00096 2a HMDB0000190 Leucine X00137 2a HMDB0000687 InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) Lysine SL00269 2a HMDB0000182 Malic acid SL00100 2a HMDB0000156 Melatonin SL00272 2a HMDB0001389 meso-Erythritol/Threitol SL00273 2a HMDB0002994 Methanesulfonic acid X00526 2a " HMDB0240280" InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4) Methionine SL00104 2a HMDB0000696 Methionine sulfoxide X00172 2a HMDB0002005 InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) N8-Acetylspermidine SL00277 2a HMDB0002189 N-Acetyl-alanine SL00278 2a HMDB0000766 N-Acetyl-arginine SL00106 2a HMDB0004620 N-Acetyl-aspartic acid SL00107 2a HMDB0000812 N-Acetyl-glucosamine SL00109 2a HMDB0000289 N-Acetyl-glutamine SL00110 2a HMDB0006029 N-Acetyl-glycine SL00281 2a HMDB0000532 N-Acetyl-lysine SL00282 2a HMDB0000446 N-acetyl-methionine SL00113 2a HMDB0011745 N-Acetylneuraminic acid SL00114 2a HMDB0000230 N-Acetyl-ornithine SL00285 2a HMDB0003357 N-Acetyl-phenylalanine SL00116 2a HMDB0000512 N-Acetyl-tyrosine SL00117 2a HMDB0000866 N-Formylmethionine SL00118 2a HMDB0001015 O-Acetylserine SL00120 2a HMDB0003011 Ornithine SL00121 2a HMDB0000214 Oxidized glutathione SL00122 2a HMDB0003337 Pantothenic acid SL00123 2a HMDB0000210 Pentose SL00045 2a Phosphoenolpyruvic acid X00383 2a HMDB0000263 InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) Pipecolinic acid SL00294 2a HMDB0000070 Pyruvic acid SL00130 2a HMDB0000243 Riboflavin X00029 2a HMDB0000244 InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 Serine SL00140 2a HMDB0000187 Sugar alcohol (C5) SL00132 2a Sugar alcohol (C6) SL00065 2a HMDB0000107 Taurine SL00146 2a HMDB0000251 Threonic acid SL00149 2a HMDB0000943 Thymidine SL00151 2a HMDB0000273 Thymine SL00314 2a HMDB0000262 Trigonelline SL00316 2a HMDB0000875 Tryptophan SL00155 2a HMDB0000929 Uracil SL00157 2a HMDB0000300 Urea X00317 2a HMDB0000294 InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4) Uric acid SL00158 2a HMDB0000289 Uridine SL00159 2a HMDB0000296 Urocanic acid SL00160 2a HMDB0000296 Xanthine SL00330 2a HMDB0000292 2-Mercaptoethanol X00406 2b Caprolactam X01258 2b InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) N-Benzylformamide X00457 2b 2-Hydroxyquinoline X00198 2b 2-Hydroxyquinoline_2 X00198 2b 3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione X00603 2b 3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione X02244 2b METABOLITES_END #END