#METABOLOMICS WORKBENCH araskind_20140322_9160191_mwtab.txt DATATRACK_ID:81 STUDY_ID:ST000041 ANALYSIS_ID:AN000062 PROJECT_ID:PR000040 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Nutrition Studies PR:PROJECT_TYPE MS study PR:PROJECT_SUMMARY - PR:INSTITUTE University of Michigan PR:DEPARTMENT UMich Internal Medicine PR:LABORATORY Burant Lab PR:LAST_NAME Beecher PR:FIRST_NAME Chris PR:ADDRESS - PR:EMAIL chrisbee@med.umich.edu PR:PHONE 734-232-0815 #STUDY ST:STUDY_TITLE High PUFA diet in humans ST:STUDY_TYPE MS ST:STUDY_SUMMARY Human subjects were given high PUFA diet for 21 days then converted to high ST:STUDY_SUMMARY diet for another 21 days. Plasma samples were drawn during the feeding process ST:STUDY_SUMMARY 7 visits. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@umich.edu ST:PHONE - ST:NUM_GROUPS 14 ST:TOTAL_SUBJECTS 35 #SUBJECT SU:SUBJECT_TYPE HUMAN SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - S00001166 Group:Control | Visit:1 SUBJECT_SAMPLE_FACTORS - S00001174 Group:Control | Visit:2 SUBJECT_SAMPLE_FACTORS - S00001180 Group:NAFLD | Visit:1 SUBJECT_SAMPLE_FACTORS - S00001187 Group:NAFLD | Visit:1 SUBJECT_SAMPLE_FACTORS - S00001194 Group:NAFLD | Visit:1 SUBJECT_SAMPLE_FACTORS - S00001167 Group:Control | Visit:2 SUBJECT_SAMPLE_FACTORS - S00001181 Group:NAFLD | Visit:2 SUBJECT_SAMPLE_FACTORS - S00001188 Group:NAFLD | Visit:2 SUBJECT_SAMPLE_FACTORS - S00001195 Group:NAFLD | Visit:2 SUBJECT_SAMPLE_FACTORS - S00001168 Group:Control | Visit:3 SUBJECT_SAMPLE_FACTORS - S00001175 Group:Control | Visit:3 SUBJECT_SAMPLE_FACTORS - S00001182 Group:NAFLD | Visit:3 SUBJECT_SAMPLE_FACTORS - S00001189 Group:NAFLD | Visit:3 SUBJECT_SAMPLE_FACTORS - S00001196 Group:NAFLD | Visit:3 SUBJECT_SAMPLE_FACTORS - S00001169 Group:Control | Visit:4 SUBJECT_SAMPLE_FACTORS - S00001176 Group:Control | Visit:4 SUBJECT_SAMPLE_FACTORS - S00001183 Group:NAFLD | Visit:4 SUBJECT_SAMPLE_FACTORS - S00001190 Group:NAFLD | Visit:4 SUBJECT_SAMPLE_FACTORS - S00001197 Group:NAFLD | Visit:4 SUBJECT_SAMPLE_FACTORS - S00001170 Group:Control | Visit:5 SUBJECT_SAMPLE_FACTORS - S00001177 Group:Control | Visit:5 SUBJECT_SAMPLE_FACTORS - S00001184 Group:NAFLD | Visit:5 SUBJECT_SAMPLE_FACTORS - S00001191 Group:NAFLD | Visit:5 SUBJECT_SAMPLE_FACTORS - S00001198 Group:NAFLD | Visit:5 SUBJECT_SAMPLE_FACTORS - S00001171 Group:Control | Visit:6 SUBJECT_SAMPLE_FACTORS - S00001178 Group:Control | Visit:6 SUBJECT_SAMPLE_FACTORS - S00001185 Group:NAFLD | Visit:6 SUBJECT_SAMPLE_FACTORS - S00001192 Group:NAFLD | Visit:6 SUBJECT_SAMPLE_FACTORS - S00001199 Group:NAFLD | Visit:6 SUBJECT_SAMPLE_FACTORS - S00001172 Group:Control | Visit:7 SUBJECT_SAMPLE_FACTORS - S00001179 Group:Control | Visit:7 SUBJECT_SAMPLE_FACTORS - S00001186 Group:NAFLD | Visit:7 SUBJECT_SAMPLE_FACTORS - S00001193 Group:NAFLD | Visit:7 SUBJECT_SAMPLE_FACTORS - S00001200 Group:NAFLD | Visit:7 SUBJECT_SAMPLE_FACTORS - S00001173 Group:Control | Visit:1 #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Plasma #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Prep_Plasma_28OCT10_MeOH.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1200 CH:COLUMN_NAME Waters Acquity HSS T3 CH:METHODS_ID AQM003:AQM004 CH:METHODS_FILENAME Column1_jetstream_grad9.m.zip #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME MRC2 (University of Michigan) AN:ANALYSIS_PROTOCOL_FILE EX00051-Data_analysis_protocol.pdf AN:ACQUISITION_PARAMETERS_FILE Column1_solv2_jetstream_neg_grad9.m.zip AN:PROCESSING_PARAMETERS_FILE LCNegDataProcessing.m.zip #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples S00001166 S00001173 S00001167 S00001174 S00001168 S00001175 S00001169 S00001176 S00001170 S00001177 S00001171 S00001178 S00001172 S00001179 S00001180 S00001187 S00001181 S00001188 S00001195 S00001182 S00001189 S00001196 S00001183 S00001190 S00001197 S00001184 S00001191 S00001198 S00001185 S00001192 S00001199 S00001200 Factors Group:Control | Visit:1 Group:Control | Visit:1 Group:Control | Visit:2 Group:Control | Visit:2 Group:Control | Visit:3 Group:Control | Visit:3 Group:Control | Visit:4 Group:Control | Visit:4 Group:Control | Visit:5 Group:Control | Visit:5 Group:Control | Visit:6 Group:Control | Visit:6 Group:Control | Visit:7 Group:Control | Visit:7 Group:NAFLD | Visit:1 Group:NAFLD | Visit:1 Group:NAFLD | Visit:2 Group:NAFLD | Visit:2 Group:NAFLD | Visit:2 Group:NAFLD | Visit:3 Group:NAFLD | Visit:3 Group:NAFLD | Visit:3 Group:NAFLD | Visit:4 Group:NAFLD | Visit:4 Group:NAFLD | Visit:4 Group:NAFLD | Visit:5 Group:NAFLD | Visit:5 Group:NAFLD | Visit:5 Group:NAFLD | Visit:6 Group:NAFLD | Visit:6 Group:NAFLD | Visit:6 Group:NAFLD | Visit:7 11-BETA-HYDROXYANDROST-4-ENE-3_17-DIONE 20863.0000 51406.0000 39294.0000 22849.0000 19001.0000 27312.0000 16419.0000 17ALPHA-HYDROXYPROGESTERONE 18916.0000 31885.0000 27105.0000 30136.0000 17BETA-HYDROXYANDROSTAN-3-ONE 32482.0000 24772.0000 30077.0000 20191.0000 34076.0000 21236.0000 52144.0000 38221.0000 30097.0000 46320.0000 37195.0000 37746.0000 27745.0000 30217.0000 33652.0000 20009.0000 1-HYDROXY-2-NAPHTHOATE 16401.0000 39097.0000 35913.0000 23715.0000 20695.0000 38119.0000 17634.0000 26784.0000 11259.0000 2_3-DIPHOSPHO-D-GLYCERIC ACID 13139.0000 16494.0000 21630.0000 18388.0000 2`_4`-DIHYDROXYACETOPHENONE 15846.0000 38285.0000 (2-AMINOETHYL)PHOSPHONATE 34460.0000 29952.0000 46926.0000 49418.0000 2`-DEOXYADENOSINE 12867.0000 18301.0000 2`-DEOXYURIDINE 5`-TRIPHOSPHATE 16009.0000 2-HYDROXYBUTYRIC ACID 827012.0000 1367026.0000 638703.0000 1099074.0000 712569.0000 2704129.0000 1254995.0000 1231061.0000 850772.0000 412344.0000 827201.0000 533605.0000 1769469.0000 1915496.0000 1319527.0000 1840954.0000 1287815.0000 977959.0000 2041053.0000 1493900.0000 1190585.0000 1872532.0000 1478097.0000 1998233.0000 1351927.0000 1195858.0000 743453.0000 715073.0000 805662.0000 772064.0000 779962.0000 2-HYDROXYPHENYLACETIC ACID 28943.0000 34347.0000 28893.0000 54554.0000 37566.0000 32750.0000 47804.0000 22079.0000 2-HYDROXYQUINOLINE 56874.0000 18353.0000 36914.0000 30960.0000 46319.0000 30914.0000 40650.0000 41285.0000 19425.0000 25841.0000 36245.0000 48319.0000 19781.0000 36407.0000 36769.0000 24037.0000 27848.0000 39078.0000 30447.0000 23652.0000 41941.0000 19301.0000 23915.0000 20382.0000 21478.0000 23593.0000 38869.0000 23631.0000 24620.0000 2-METHYLMALEATE 26916.0000 84347.0000 38416.0000 148692.0000 20304.0000 138328.0000 26241.0000 24875.0000 44588.0000 27427.0000 15513.0000 51279.0000 52433.0000 19916.0000 38588.0000 40330.0000 47288.0000 26446.0000 26627.0000 22076.0000 20766.0000 18519.0000 3-(2-HYDROXYPHENYL)PROPANOATE 47072.0000 36790.0000 29840.0000 43861.0000 50355.0000 45497.0000 41842.0000 32260.0000 46146.0000 91584.0000 58303.0000 64986.0000 94514.0000 68379.0000 52776.0000 89588.0000 78483.0000 77984.0000 60797.0000 65679.0000 77753.0000 57545.0000 34800.0000 3_4-DIHYDROXYBENZOATE 16766.0000 21897.0000 19423.0000 22504.0000 15918.0000 22934.0000 14705.0000 3-(4-HYDROXYPHENYL)LACTATE 247857.0000 266006.0000 184680.0000 178606.0000 392150.0000 245242.0000 138994.0000 211927.0000 203464.0000 329454.0000 298563.0000 294058.0000 472582.0000 288292.0000 320262.0000 320459.0000 278878.0000 471417.0000 316311.0000 415375.0000 265809.0000 423533.0000 449678.0000 324348.0000 303250.0000 358836.0000 263961.0000 209030.0000 3ALPHA-HYDROXY-5BETA-CHOLANATE 20344.0000 15502.0000 109461.0000 64530.0000 76700.0000 31392.0000 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE 11491598.0000 11597147.0000 12333935.0000 15766346.0000 10705560.0000 17492435.0000 10697410.0000 14586128.0000 5066245.0000 11744340.0000 8493952.0000 14181260.0000 8942797.0000 14974068.0000 2936268.0000 11993325.0000 2983615.0000 3294104.0000 6755534.0000 2364732.0000 12835910.0000 7292174.0000 3264400.0000 12848679.0000 6280856.0000 11396235.0000 12195327.0000 6126173.0000 3559437.0000 11309438.0000 7280925.0000 6444855.0000 3-HYDROXY-3-METHYLGLUTARATE 379161.0000 339459.0000 312297.0000 216976.0000 235761.0000 256053.0000 311997.0000 232563.0000 220239.0000 361596.0000 255947.0000 268740.0000 289420.0000 303034.0000 348259.0000 419628.0000 357247.0000 305766.0000 243322.0000 292029.0000 281800.0000 304817.0000 381779.0000 360797.0000 289594.0000 318296.0000 420802.0000 304396.0000 251198.0000 273327.0000 318556.0000 308317.0000 3-HYDROXYBENZALDEHYDE 29051.0000 3-HYDROXYBENZYL ALCOHOL 45528.0000 30787.0000 44927.0000 31563.0000 61795.0000 33176.0000 60971.0000 22790.0000 47901.0000 66162.0000 39850.0000 38985.0000 56020.0000 3-METHOXY-L-TYROSINE 114909.0000 86535.0000 103783.0000 142785.0000 97726.0000 44409.0000 109015.0000 91573.0000 96751.0000 123575.0000 89422.0000 109518.0000 124504.0000 67333.0000 105208.0000 127412.0000 76927.0000 117135.0000 54731.0000 68619.0000 80747.0000 85657.0000 106696.0000 75777.0000 112247.0000 122452.0000 130327.0000 78725.0000 81023.0000 95625.0000 87336.0000 70064.0000 3-NITRO-L-TYROSINE 24752.0000 19571.0000 18680.0000 22779.0000 41618.0000 89977.0000 4-AMINOBENZOATE 132977.0000 158363.0000 163935.0000 110510.0000 142767.0000 144868.0000 154781.0000 133485.0000 146345.0000 160585.0000 135926.0000 108340.0000 162817.0000 116278.0000 170026.0000 140512.0000 146214.0000 105895.0000 143824.0000 176782.0000 158158.0000 166671.0000 159504.0000 156093.0000 140281.0000 154860.0000 135867.0000 138400.0000 156383.0000 131829.0000 112654.0000 129626.0000 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID 33044.0000 16845.0000 39711.0000 23714.0000 23131.0000 22086.0000 43320.0000 29861.0000 23300.0000 23801.0000 24413.0000 30100.0000 26095.0000 29703.0000 16997.0000 33921.0000 27433.0000 21070.0000 39348.0000 38764.0000 36860.0000 28879.0000 29362.0000 25928.0000 26511.0000 38793.0000 37854.0000 32145.0000 50916.0000 23985.0000 30191.0000 25827.0000 4-HYDROXYBENZALDEHYDE 32617.0000 15090.0000 4-HYDROXY-L-PHENYLGLYCINE 28620.0000 18318.0000 28726.0000 20258.0000 16802.0000 13963.0000 19970.0000 18570.0000 4-HYDROXYPHENYLACETATE 28932.0000 34347.0000 28891.0000 54557.0000 37571.0000 29296.0000 48054.0000 24293.0000 4-METHYL-2-OXO-PENTANOIC ACID 6302086.0000 6204706.0000 4464631.0000 7098687.0000 4135329.0000 9195533.0000 5404255.0000 8497326.0000 1571643.0000 4902584.0000 3256075.0000 7556894.0000 4188284.0000 6629932.0000 5059352.0000 6754094.0000 5179812.0000 4292253.0000 6773246.0000 6080968.0000 7793984.0000 6635946.0000 6651237.0000 6997827.0000 7483130.0000 7903972.0000 8110315.0000 6113307.0000 4606076.0000 6329868.0000 5517370.0000 4885178.0000 4-PYRIDOXATE 59693.0000 73769.0000 56571.0000 103818.0000 99681.0000 78422.0000 70333.0000 102069.0000 50922.0000 65360.0000 49541.0000 53621.0000 27652.0000 64876.0000 74236.0000 107117.0000 75618.0000 89222.0000 195938.0000 127394.0000 139174.0000 127966.0000 139197.0000 132201.0000 121319.0000 131127.0000 159313.0000 111475.0000 94679.0000 92510.0000 199584.0000 128837.0000 5_6-DIHYDROURACIL 1327077.0000 1190878.0000 1171167.0000 1214906.0000 1253042.0000 1273530.0000 1112489.0000 1151317.0000 680790.0000 1287079.0000 1037670.0000 1265204.0000 1073566.0000 1142759.0000 1341302.0000 1384644.0000 1316845.0000 1276423.0000 1481145.0000 1435696.0000 1363235.0000 1334449.0000 1364838.0000 1196338.0000 1374701.0000 1405974.0000 1540782.0000 1586869.0000 1342395.0000 1184834.0000 1257046.0000 1343200.0000 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5`-MONOPHOSPHATE 50864.0000 56181.0000 44019.0000 40234.0000 14948.0000 54047.0000 65786.0000 43851.0000 46194.0000 42235.0000 37432.0000 47503.0000 39498.0000 57024.0000 36939.0000 42982.0000 45559.0000 46730.0000 43387.0000 5-AMINOLEVULINIC ACID 130338.0000 83378.0000 42488.0000 128873.0000 90581.0000 93135.0000 83544.0000 123498.0000 68134.0000 27882.0000 73172.0000 84054.0000 112490.0000 80664.0000 89777.0000 104818.0000 83322.0000 89761.0000 88944.0000 5-HYDROXYINDOLE-3-ACETIC ACID 19284421.0000 18561705.0000 19987787.0000 21183406.0000 19247672.0000 21705879.0000 20948982.0000 18782773.0000 11065333.0000 19680753.0000 18049897.0000 20525695.0000 18884344.0000 19854539.0000 18262969.0000 20368902.0000 18943472.0000 17200695.0000 20200239.0000 18031092.0000 20505883.0000 18052797.0000 19008487.0000 17159151.0000 17197933.0000 19015454.0000 19615045.0000 20396544.0000 19032029.0000 16550187.0000 17155227.0000 17807875.0000 5-METHYLCYTOSINE 19951.0000 5-OXO-PROLINE 741661.0000 653539.0000 677866.0000 752831.0000 490562.0000 772202.0000 581428.0000 744170.0000 447453.0000 617302.0000 537219.0000 753315.0000 621857.0000 679364.0000 428976.0000 509459.0000 601708.0000 549423.0000 636315.0000 538707.0000 663521.0000 557271.0000 527078.0000 608192.0000 493123.0000 524023.0000 634855.0000 552713.0000 458532.0000 508669.0000 552642.0000 6-PHOSPHOGLUCONIC ACID 36840.0000 35825.0000 29830.0000 43731.0000 43366.0000 41350.0000 38915.0000 16174.0000 24686.0000 42311.0000 30958.0000 32489.0000 32406.0000 ADENOSINE 12881.0000 62148.0000 13878.0000 ADIPIC ACID 32432.0000 38587.0000 39201.0000 35375.0000 28362.0000 11386.0000 ALDOSTERONE 31454.0000 21317.0000 23014.0000 47874.0000 80784.0000 44091.0000 34514.0000 29717.0000 ALPHA-KETO-GLUTARATE 32761.0000 17288.0000 22035.0000 44964.0000 30543.0000 20259.0000 30634.0000 51476.0000 36631.0000 38256.0000 AMINOHEXANOIC ACID 5013322.0000 6429480.0000 7659693.0000 5170807.0000 8931785.0000 5971092.0000 7939239.0000 2864581.0000 5526263.0000 4652084.0000 8827230.0000 4875826.0000 5098296.0000 6294373.0000 5991866.0000 4940473.0000 6892036.0000 6106738.0000 8398442.0000 5963663.0000 7059778.0000 4976394.0000 6984085.0000 4652165.0000 5204505.0000 6546537.0000 4360057.0000 5565482.0000 AMINOHYDROXYBUTANOIC ACID 83405.0000 74991.0000 83934.0000 99178.0000 56021.0000 68024.0000 72209.0000 69994.0000 85644.0000 111624.0000 65732.0000 65479.0000 47989.0000 65413.0000 56002.0000 78384.0000 60719.0000 65557.0000 65567.0000 75668.0000 71067.0000 88583.0000 41629.0000 44368.0000 78292.0000 AMINOPENTANOIC ACID 3119070.0000 2836476.0000 3285523.0000 3639538.0000 2463026.0000 3750257.0000 3167369.0000 3405337.0000 1582424.0000 3064999.0000 2162982.0000 4274903.0000 2599691.0000 3006852.0000 3611445.0000 3301646.0000 3170751.0000 2692129.0000 3330220.0000 2963251.0000 4004868.0000 2657611.0000 2865493.0000 3337873.0000 3131389.0000 3786989.0000 3422962.0000 2681103.0000 2639883.0000 2786139.0000 3200224.0000 3174490.0000 ARACHIDIC ACID 115105.0000 115096.0000 97171.0000 36637.0000 137785.0000 73917.0000 20348.0000 109870.0000 147343.0000 ARACHIDONATE 26722.0000 ARGININE 214245.0000 210679.0000 263906.0000 217651.0000 217205.0000 249619.0000 212194.0000 183042.0000 183329.0000 245058.0000 191981.0000 231483.0000 214168.0000 194093.0000 224862.0000 163345.0000 189702.0000 163889.0000 164836.0000 160589.0000 169277.0000 148605.0000 109403.0000 ASPARAGINE 16937.0000 21069.0000 16844.0000 17456.0000 39663.0000 ASPARTATE 17939.0000 11730.0000 16869.0000 AZELAIC ACID 41638.0000 BEHENIC ACID 34641.0000 24531.0000 20582.0000 33426.0000 35898.0000 28980.0000 18360.0000 64323.0000 58627.0000 BENZOATE 79267.5000 65422.5000 46525.5000 30228.0000 48123.0000 BILIVERDIN 173456.0000 285473.0000 220441.0000 221712.0000 364333.0000 272595.0000 69473.0000 158879.0000 129645.0000 49704.0000 195080.0000 144072.0000 109065.0000 58670.0000 142580.0000 44675.0000 30806.0000 BIOTIN 29627.0000 15076.0000 BOC-ALA-OH 2019925.0000 1935777.0000 2025808.0000 2128098.0000 2107285.0000 2367104.0000 2048367.0000 1947695.0000 960054.0000 1840313.0000 1797788.0000 2072470.0000 1857032.0000 1837257.0000 2234601.0000 2510996.0000 2093897.0000 1663599.0000 2366664.0000 2258464.0000 2393999.0000 2279690.0000 1993119.0000 1933817.0000 2265392.0000 2169208.0000 2321566.0000 1921165.0000 1754624.0000 1635510.0000 1943209.0000 BOC-ASN 12214.0000 21243.0000 16511.0000 191096.0000 23847.0000 19936.0000 26274.0000 20463.0000 95066.0000 BOC-ASN-OH 8597147.0000 8010498.0000 8409699.0000 8203568.0000 8614324.0000 8122312.0000 7483021.0000 7926541.0000 4934544.0000 8752271.0000 7148585.0000 8745265.0000 7286745.0000 7540745.0000 7690268.0000 8334738.0000 7390135.0000 7219202.0000 8716402.0000 8233792.0000 7701330.0000 7837747.0000 8043112.0000 7064909.0000 7912405.0000 8336411.0000 8959843.0000 9477388.0000 7675470.0000 7198926.0000 7689106.0000 8264492.0000 BOC-ASP-OH 1068211.0000 1010116.0000 1188226.0000 1087499.0000 942662.0000 1008070.0000 951491.0000 1143039.0000 1008603.0000 1144709.0000 997386.0000 1043921.0000 1184901.0000 959239.0000 1036462.0000 BOC-HIS-OH 11313.0000 BOC-PHE-OH 11590237.0000 11745850.0000 12334570.0000 13758525.0000 12115244.0000 14423214.0000 13610880.0000 12028315.0000 6130345.0000 12516270.0000 11566771.0000 12830516.0000 11842256.0000 12177790.0000 11418286.0000 13129891.0000 12109374.0000 10186034.0000 12918723.0000 11625108.0000 13167039.0000 11292556.0000 12120035.0000 10840968.0000 10379178.0000 11955363.0000 12303301.0000 12977832.0000 11974905.0000 10206492.0000 10183978.0000 10745511.0000 BOC-PRO-OH 25926.0000 17131.0000 13362.0000 16684.0000 27504.0000 BUTANOATE 34514.0000 15791.0000 [C13] METHIONINE 439480.0000 423756.0000 458821.0000 374219.0000 434064.0000 395909.0000 411682.0000 381445.0000 245630.0000 437128.0000 417606.0000 407292.0000 479375.0000 417221.0000 527787.0000 432653.0000 452982.0000 477849.0000 446112.0000 502228.0000 468755.0000 424025.0000 449092.0000 430814.0000 444476.0000 458656.0000 436705.0000 460771.0000 463668.0000 383808.0000 459961.0000 458043.0000 [C13] PHENYLALANINE 2226694.0000 2918431.0000 2410228.0000 2615818.0000 2007818.0000 2890932.0000 2525953.0000 2389998.0000 1200037.0000 2235554.0000 2298630.0000 2612228.0000 2435474.0000 2480301.0000 2556933.0000 2866393.0000 3017396.0000 2898291.0000 2807032.0000 3195476.0000 3113082.0000 2723361.0000 3258782.0000 2846359.0000 2927011.0000 3080605.0000 2886434.0000 3058186.0000 3083061.0000 2501358.0000 2720370.0000 2669623.0000 [C13] TYROSINE 756233.0000 712598.0000 764879.0000 661227.0000 771829.0000 726994.0000 735198.0000 686822.0000 374820.0000 719603.0000 723296.0000 699461.0000 834171.0000 747832.0000 852404.0000 742778.0000 707062.0000 763803.0000 731722.0000 807910.0000 758766.0000 718075.0000 850259.0000 741391.0000 752558.0000 739194.0000 684387.0000 784053.0000 805190.0000 625915.0000 728657.0000 702890.0000 [C13] VALINE 765034.0000 706451.0000 825779.0000 643529.0000 680815.0000 744913.0000 731343.0000 715152.0000 438277.0000 789821.0000 744591.0000 716431.0000 866885.0000 796116.0000 1013693.0000 785162.0000 731143.0000 843755.0000 795586.0000 840956.0000 824222.0000 769730.0000 867894.0000 766598.0000 857823.0000 740987.0000 716078.0000 826783.0000 824457.0000 650839.0000 728562.0000 830405.0000 CAPRYLIC ACID 264089.0000 362069.0000 294578.0000 352279.0000 230905.0000 527407.0000 312733.0000 409411.0000 155106.0000 262680.0000 265934.0000 478314.0000 223306.0000 337090.0000 78545.0000 283287.0000 270946.0000 326092.0000 314970.0000 435877.0000 309925.0000 386436.0000 385588.0000 290902.0000 117832.0000 347955.0000 218009.0000 323550.0000 390409.0000 282586.0000 253850.0000 171394.0000 CATECHOL 15992.0000 CHENODEOXYCHOLATE 136854.0000 41219.0000 419792.0000 193488.0000 117755.0000 385285.0000 191090.0000 287030.0000 30759.0000 303589.0000 216510.0000 394205.0000 326927.0000 115267.0000 482490.0000 453244.0000 838378.0000 156831.0000 225953.0000 200997.0000 766963.0000 89622.0000 112471.0000 110812.0000 CHOLATE 80255.0000 165102.0000 99064.0000 188200.0000 227287.0000 120163.0000 87038.0000 180040.0000 110279.0000 140414.0000 155968.0000 339624.0000 372273.0000 109643.0000 CHOLESTEROL SULFATE 109872.0000 668281.0000 78240.0000 24411.0000 19351.0000 155565.0000 191321.0000 87662.0000 CHOLINE PHOSPHATE 22267.0000 CIS-11-EICOSENOIC ACID 1671621.0000 859641.0000 910939.0000 106040.0000 700609.0000 551002.0000 150897.0000 1135930.0000 1236034.0000 1068443.0000 119792.0000 CIS-7_10_13_16-DOCOSATETRAENOIC ACID 41315.0000 18310.0000 16785.0000 44971.0000 15153.0000 22060.0000 44366.0000 16404.0000 38263.0000 20942.0000 CITRATE 248840.0000 428337.0000 211481.0000 280131.0000 204247.0000 371740.0000 338325.0000 334065.0000 126416.0000 223703.0000 201518.0000 226445.0000 197583.0000 224768.0000 384231.0000 414521.0000 475916.0000 345120.0000 238745.0000 591110.0000 553503.0000 388421.0000 588830.0000 545011.0000 417824.0000 509244.0000 346746.0000 349225.0000 395123.0000 306647.0000 271564.0000 208836.0000 CITRULLINE 18502.0000 16814.0000 CORTICOSTERONE 29546.0000 42841.0000 46219.0000 28260.0000 24750.0000 43764.0000 22648.0000 45349.0000 17167.0000 29243.0000 23795.0000 16775.0000 24735.0000 16525.0000 32613.0000 27297.0000 CREATINE 45719.0000 CREATININE 999035.0000 800544.0000 863779.0000 975514.0000 753874.0000 1175166.0000 887371.0000 927038.0000 445811.0000 881586.0000 740017.0000 1101314.0000 843306.0000 1034684.0000 1039753.0000 1087156.0000 819873.0000 865912.0000 979808.0000 898376.0000 1136334.0000 951111.0000 923963.0000 1026569.0000 1008323.0000 1070385.0000 984821.0000 1039401.0000 823248.0000 915438.0000 874523.0000 883580.0000 CYCLOHEPTANECARBOXYLIC ACID 130347.0000 187473.0000 123737.0000 239504.0000 122331.0000 243429.0000 152912.0000 174104.0000 51997.0000 143259.0000 149665.0000 193494.0000 94533.0000 114304.0000 130525.0000 416006.0000 206666.0000 81092.0000 129701.0000 223781.0000 316344.0000 145200.0000 68912.0000 188330.0000 108284.0000 342474.0000 128273.0000 79428.0000 136734.0000 92604.0000 42840.0000 40586.0000 CYS-GLY 17041.0000 14622.0000 16653.0000 13893.0000 CYSTEIC ACID 240236.0000 151436.0000 572152.0000 451231.0000 639678.0000 245112.0000 602552.0000 1154440.0000 368589.0000 179040.0000 465908.0000 145861.0000 254421.0000 559590.0000 398724.0000 143642.0000 474391.0000 513056.0000 281095.0000 219101.0000 249953.0000 271541.0000 150961.0000 1016512.0000 209456.0000 307519.0000 243817.0000 301791.0000 162280.0000 201624.0000 CYSTINE 13983.0000 10922.0000 15694.0000 17134.0000 13886.0000 18426.0000 17545.0000 11745.0000 11012.0000 14907.0000 12223.0000 14820.0000 12596.0000 CYTIDINE 5`-DIPHOSPHATE 19653.0000 18560.0000 17333.0000 15671.0000 DECANOATE 399770.0000 67256.0000 354117.0000 654433.0000 361461.0000 1234425.0000 461078.0000 835805.0000 201113.0000 376458.0000 96586.0000 886284.0000 51522.0000 739556.0000 603452.0000 78598.0000 809212.0000 91085.0000 61471.0000 826487.0000 99381.0000 497953.0000 756233.0000 48347.0000 100552.0000 56574.0000 409027.0000 589019.0000 348501.0000 54577.0000 254269.0000 DEHYDROASCORBATE 38873.0000 52819.0000 41018.0000 37442.0000 32492.0000 58695.0000 61900.0000 28223.0000 15608.0000 37394.0000 22757.0000 31402.0000 33107.0000 31505.0000 48248.0000 73503.0000 63641.0000 48304.0000 27632.0000 67887.0000 78089.0000 41999.0000 61403.0000 45404.0000 78522.0000 44379.0000 33192.0000 45474.0000 31279.0000 32674.0000 20196.0000 DEOXYCORTICOSTERONE ACETATE 12881.0000 20538.0000 DEOXYRIBOSE 24318.0000 21215.0000 31332.0000 29349.0000 20329.0000 21243.0000 27895.0000 32298.0000 24781.0000 20099.0000 26622.0000 22375.0000 20971.0000 33865.0000 33253.0000 33027.0000 29025.0000 25437.0000 42576.0000 25681.0000 31059.0000 30661.0000 31324.0000 60361.0000 30789.0000 40846.0000 34752.0000 32079.0000 DETHIOBIOTIN 37303.0000 30214.0000 14433.0000 DIETHYLSTILBESTROL 50817.0000 63403.0000 60118.0000 38256.0000 40009.0000 DIHEXOSE 18146.0000 19551.0000 15689.0000 26398.0000 16234.0000 24938.0000 30284.0000 33627.0000 34464.0000 27468.0000 20950.0000 27529.0000 21874.0000 23676.0000 42002.0000 20916.0000 DIMETHYLXANTHINE 25836.0000 24469.0000 37959.0000 DOCOSAHEXAENOIC ACID 33079.0000 23044.0000 21290.0000 30333.0000 26869.0000 ESTRONE 44324.0000 FERULATE 17440.0000 13701.0000 FORMYL-L-METHIONINE 22446.0000 26136.0000 47480.0000 21075.0000 46305.0000 22110.0000 34860.0000 30835.0000 45357.0000 66439.0000 33657.0000 31905.0000 36129.0000 49858.0000 FUMARIC ACID 18723.0000 16197.0000 16671.0000 11376.0000 18040.0000 19311.0000 12686.0000 18856.0000 13097.0000 20990.0000 21179.0000 17851.0000 13655.0000 18698.0000 16516.0000 12292.0000 GLUCARIC ACID 48710.0000 46592.0000 54920.0000 66245.0000 55696.0000 44413.0000 55324.0000 57518.0000 58788.0000 55457.0000 82842.0000 52357.0000 59837.0000 18596.0000 63072.0000 25876.0000 69743.0000 56660.0000 60609.0000 57971.0000 52560.0000 49406.0000 60686.0000 GLUCURONOLACTONE 13576.0000 18019.0000 18863.0000 14402.0000 16299.0000 GLUTAMIC ACID 62321.0000 19864.0000 65758.0000 45251.0000 81456.0000 58285.0000 97837.0000 88202.0000 64482.0000 70961.0000 140189.0000 74546.0000 29372.0000 83546.0000 58596.0000 98418.0000 21824.0000 36141.0000 103075.0000 24360.0000 109566.0000 42077.0000 37929.0000 94472.0000 48139.0000 34774.0000 GLUTAMINE 323494.0000 272577.0000 280700.0000 314879.0000 213273.0000 316535.0000 236621.0000 310111.0000 209719.0000 345856.0000 253319.0000 334589.0000 243235.0000 309407.0000 311223.0000 249929.0000 265175.0000 250800.0000 250371.0000 276910.0000 232051.0000 263107.0000 264335.0000 204740.0000 314303.0000 205015.0000 253169.0000 298208.0000 216797.0000 174035.0000 259156.0000 271612.0000 GLUTARATE 94057.0000 84979.0000 66405.0000 76032.0000 71839.0000 74573.0000 79887.0000 69743.0000 84429.0000 85099.0000 63667.0000 66776.0000 90348.0000 81305.0000 132021.0000 120096.0000 78288.0000 102621.0000 79239.0000 83361.0000 97618.0000 90095.0000 96361.0000 92956.0000 76206.0000 91948.0000 116964.0000 85924.0000 68282.0000 86467.0000 94261.0000 81234.0000 GLYCERIC ACID 21554.0000 35528.0000 GLYCOCHOLATE 96765.0000 40578.0000 43233.0000 143111.0000 71287.0000 154940.0000 66854.0000 87880.0000 25015.0000 27872.0000 91292.0000 206363.0000 39134.0000 41240.0000 129777.0000 56438.0000 191271.0000 136317.0000 119405.0000 389805.0000 118602.0000 110441.0000 294333.0000 83146.0000 170859.0000 75228.0000 61159.0000 53743.0000 88851.0000 33409.0000 149472.0000 79870.0000 GUANIDINOACETATE 48793.0000 35016.0000 GUANOSINE 51969.0000 20475.0000 151204.0000 30736.0000 206988.0000 17442.0000 191591.0000 77335.0000 125582.0000 98355.0000 62366.0000 45092.0000 60038.0000 23279.0000 28071.0000 30943.0000 17962.0000 23877.0000 32275.0000 22011.0000 51522.0000 24352.0000 80833.0000 36970.0000 15948.0000 HEPTANOIC ACID 111044.0000 123138.0000 127538.0000 89077.0000 124654.0000 103716.0000 128018.0000 92953.0000 92976.0000 97830.0000 78786.0000 HEXACOSANOIC ACID 43751.0000 39457.0000 17528.0000 13329.0000 21655.0000 38425.0000 HEXANOATE 151297.0000 201313.0000 27120.0000 249757.0000 205022.0000 17546.0000 124106.0000 243878.0000 261329.0000 18172.0000 179615.0000 215299.0000 180935.0000 HEXURONIC ACID 18477.0000 21621.0000 21392.0000 25098.0000 16327.0000 32175.0000 15844.0000 11579.0000 HIPPURATE 2023234.0000 162059.0000 1785228.0000 707425.0000 3055657.0000 400188.0000 3132949.0000 585909.0000 1576450.0000 776302.0000 2882743.0000 653200.0000 100695.0000 114007.0000 1262693.0000 7020512.0000 626864.0000 778265.0000 4584348.0000 764346.0000 2558573.0000 2001013.0000 611383.0000 2133017.0000 2518708.0000 4239165.0000 3900882.0000 1189219.0000 857511.0000 2411925.0000 1616204.0000 1389167.0000 HISTIDINE 424671.0000 310645.0000 402572.0000 373275.0000 324776.0000 379273.0000 339176.0000 232570.0000 332104.0000 294218.0000 373813.0000 327347.0000 354401.0000 298580.0000 309531.0000 334533.0000 347297.0000 293730.0000 318016.0000 329519.0000 302461.0000 269853.0000 382817.0000 273375.0000 308260.0000 358380.0000 321313.0000 267744.0000 362895.0000 345176.0000 HOMOCYSTEINE 43119.0000 46485.0000 INDICAN 1831954.0000 1111592.0000 2403776.0000 1605168.0000 2336641.0000 1252984.0000 2934469.0000 1593627.0000 1534363.0000 708730.0000 4647008.0000 2226884.0000 6954947.0000 2260042.0000 3408603.0000 2820913.0000 3738091.0000 2480739.0000 2820493.0000 3082041.0000 5350535.0000 2633117.0000 3718636.0000 4838627.0000 3165026.0000 2754437.0000 2028463.0000 1770715.0000 3031359.0000 2041258.0000 1753456.0000 2219914.0000 INDOLE-3-ACETIC ACID 242255.0000 305294.0000 206941.0000 268559.0000 194946.0000 103602.0000 184738.0000 163339.0000 180564.0000 25568.0000 397335.0000 347312.0000 156910.0000 305214.0000 15386.0000 343849.0000 153035.0000 17311.0000 218543.0000 12832.0000 404797.0000 715712.0000 317895.0000 349899.0000 188350.0000 154597.0000 INOSINE 82275.0000 114420.0000 382400.0000 270719.0000 878464.0000 256897.0000 479672.0000 673968.0000 196354.0000 365407.0000 507648.0000 184831.0000 207778.0000 216851.0000 171874.0000 167162.0000 275895.0000 181778.0000 110642.0000 161887.0000 596275.0000 139459.0000 268539.0000 142753.0000 ISOLEUCINE 6445869.0000 5635112.0000 6409681.0000 7590591.0000 5184186.0000 8880819.0000 5954751.0000 7895045.0000 2875470.0000 1269259.0000 4642479.0000 2230097.0000 4867718.0000 6500663.0000 6264981.0000 6929063.0000 5962222.0000 4906365.0000 1664675.0000 6063541.0000 8356581.0000 5684822.0000 5925236.0000 7031233.0000 6462867.0000 7894262.0000 6956352.0000 5913578.0000 5189229.0000 6508817.0000 5721716.0000 5551503.0000 KYNURENINE 85403.0000 33132.0000 62421.0000 50270.0000 58851.0000 48589.0000 53484.0000 45897.0000 19090.0000 30497.0000 47261.0000 61419.0000 44487.0000 91623.0000 65870.0000 42943.0000 53469.0000 68370.0000 64997.0000 64464.0000 49700.0000 58319.0000 83159.0000 44921.0000 67534.0000 58960.0000 51912.0000 61743.0000 74755.0000 37167.0000 67426.0000 48520.0000 LAURIC ACID 18607.0000 20882.0000 19219.0000 LAUROYLCARNITINE 27984.0000 47252.0000 45856.0000 16869.0000 36361.0000 28973.0000 28052.0000 54598.0000 25277.0000 37009.0000 34936.0000 24663.0000 17566.0000 21598.0000 18886.0000 15360.0000 23804.0000 33132.0000 LIGNOCERIC ACID 14096.0000 15072.0000 25433.0000 14307.0000 27986.0000 17780.0000 LINOLEATE 83597.0000 42203.0000 38557.0000 30044.0000 20390.0000 43493.0000 57566.0000 MALATE 58845.0000 73799.0000 40780.0000 55387.0000 50754.0000 55732.0000 62082.0000 64674.0000 33361.0000 34056.0000 45666.0000 39973.0000 56125.0000 40217.0000 47235.0000 73776.0000 60891.0000 50018.0000 46101.0000 59551.0000 81797.0000 70811.0000 82311.0000 72079.0000 63343.0000 68711.0000 67110.0000 61122.0000 53982.0000 58070.0000 44285.0000 40110.0000 MELATONIN 120950.0000 141920.0000 93926.0000 139684.0000 66760.0000 126139.0000 125308.0000 180837.0000 96227.0000 103124.0000 89907.0000 116532.0000 121079.0000 58352.0000 57607.0000 77956.0000 49934.0000 24468.0000 MENAQUINONE 31218.0000 METHIONINE 889020.0000 793654.0000 877491.0000 1028357.0000 592517.0000 983346.0000 742381.0000 992945.0000 374151.0000 932073.0000 585903.0000 1233500.0000 750415.0000 821455.0000 661834.0000 720712.0000 717089.0000 708434.0000 836239.0000 689024.0000 1039148.0000 694181.0000 713559.0000 777085.0000 760795.0000 752282.0000 838478.0000 823840.0000 627419.0000 683323.0000 736328.0000 665038.0000 METHYL BETA-D-GALACTOSIDE 84544.0000 66450.0000 69931.0000 78883.0000 METHYL INDOLE-3-ACETATE 18923.0000 METHYL VANILLATE 25109.0000 30174.0000 37477.0000 MYO-INOSITOL 1850465.0000 1992919.0000 1785633.0000 1681111.0000 1725522.0000 2132321.0000 2118484.0000 2079138.0000 1692728.0000 1999517.0000 1749644.0000 1850062.0000 1761838.0000 1770607.0000 2484607.0000 2370895.0000 1997487.0000 1656874.0000 1991920.0000 2281566.0000 2289122.0000 2056640.0000 1943743.0000 2035337.0000 2020387.0000 2124311.0000 2115926.0000 1875589.0000 1794010.0000 1811516.0000 1701878.0000 1870966.0000 MYRISTIC ACID 71286.0000 35273.0000 57839.0000 60565.0000 24995.0000 65835.0000 29944.0000 42264.0000 42641.0000 23716.0000 42010.0000 17828.0000 34043.0000 27445.0000 49809.0000 28622.0000 42228.0000 N-ACETYL-DL-GLUTAMIC ACID 111861.0000 51178.0000 85435.0000 98715.0000 82936.0000 96928.0000 31336.0000 64606.0000 38239.0000 N-ACETYL-DL-METHIONINE 35156.0000 54488.0000 27836.0000 N-ACETYL-L-ASPARTIC ACID 42173.0000 22879.0000 19644.0000 23849.0000 26724.0000 34025.0000 N-ACETYL-L-LEUCINE 218920.0000 243147.0000 239965.0000 185336.0000 185400.0000 235932.0000 213500.0000 198849.0000 113633.0000 199521.0000 207116.0000 253019.0000 244216.0000 208113.0000 211852.0000 251347.0000 249253.0000 258630.0000 297591.0000 14821.0000 284557.0000 251843.0000 287954.0000 254784.0000 273407.0000 273144.0000 260216.0000 297237.0000 250304.0000 232725.0000 283124.0000 260267.0000 N-ACETYL-L-PHENYLALANINE 27751.0000 19111.0000 25564.0000 17315.0000 30080.0000 35532.0000 20920.0000 16325.0000 26512.0000 33639.0000 24102.0000 21363.0000 22196.0000 30210.0000 18574.0000 21564.0000 25945.0000 19005.0000 20056.0000 29804.0000 14519.0000 25847.0000 31230.0000 24892.0000 19780.0000 21204.0000 26290.0000 23702.0000 N-ACETYLNEURAMINATE 39770.0000 33764.0000 32074.0000 41802.0000 53757.0000 22232.0000 12911.0000 14666.0000 46424.0000 32906.0000 27414.0000 18456.0000 27064.0000 38138.0000 12567.0000 38903.0000 15317.0000 13920.0000 16922.0000 15067.0000 32040.0000 33199.0000 35026.0000 26846.0000 N-ACETYLSEROTONIN 48666.0000 N-ALPHA-ACETYL-L-LYSINE 21306.0000 25889.0000 22737.0000 39969.0000 48632.0000 49415.0000 30914.0000 39752.0000 38653.0000 35242.0000 35204.0000 29970.0000 14473.0000 31694.0000 N-AMIDINO-L-ASPARTATE 118946.0000 100194.0000 104786.0000 113029.0000 N-BENZYLOXYCARBONYLGLYCINE 47240.0000 73753.0000 NERVONIC ACID 20388.0000 96583.0000 28091.0000 23911.0000 N-FORMYLGLYCINE 78604.0000 NONANOATE 720174.0000 1036080.0000 931151.0000 955872.0000 658545.0000 1161464.0000 933051.0000 1017309.0000 262093.0000 496515.0000 795993.0000 1107575.0000 659958.0000 980704.0000 368780.0000 597041.0000 667699.0000 696811.0000 659509.0000 1171483.0000 640480.0000 759846.0000 773236.0000 1034061.0000 853530.0000 1020353.0000 502525.0000 900789.0000 838855.0000 741897.0000 641561.0000 335987.0000 NORADRENALINE 17486.0000 36627.0000 N(PAI)-METHYL-L-HISTIDINE 38102.0000 51883.0000 43878.0000 OLEATE 34900.0000 40617.0000 29911.0000 16769.0000 37784.0000 23619.0000 49176.0000 18630.0000 14974.0000 45902.0000 29223.0000 36482.0000 32933.0000 23730.0000 25918.0000 19615.0000 25560.0000 35736.0000 40504.0000 21603.0000 38418.0000 49311.0000 28434.0000 57673.0000 26037.0000 27761.0000 37753.0000 OROTIDINE 5`-MONOPHOSPHATE 14824.0000 OXALATE 71487.0000 69462.0000 58425.0000 92709.0000 88902.0000 102532.0000 75860.0000 81282.0000 48051.0000 77758.0000 54175.0000 56469.0000 49281.0000 43296.0000 59755.0000 24276.0000 57204.0000 67374.0000 46523.0000 PALMITIC ACID 55055.0000 52573.0000 78478.0000 49736.0000 99706.0000 40406.0000 34304.0000 44178.0000 69191.0000 58837.0000 47910.0000 42521.0000 42057.0000 43229.0000 39779.0000 19763.0000 34995.0000 57061.0000 53705.0000 51563.0000 54250.0000 PALMITOLEIC ACID 27690.0000 14104.0000 20192.0000 12751.0000 13253.0000 PANTOTHENIC ACID 72528.0000 54927.0000 43130.0000 59790.0000 38434.0000 83386.0000 55764.0000 64075.0000 55846.0000 74435.0000 51377.0000 P-BROMO-DL-PHENYLALANINE 672075.0000 670404.0000 730757.0000 643526.0000 652736.0000 572122.0000 437996.0000 655388.0000 747918.0000 808009.0000 583291.0000 942240.0000 825617.0000 592412.0000 595626.0000 584938.0000 647100.0000 364758.0000 1177580.0000 443250.0000 557227.0000 944985.0000 206075.0000 661878.0000 729152.0000 791594.0000 578875.0000 707175.0000 PENTANOATE 33001.0000 PENTITOL 75075.0000 129589.0000 109659.0000 67876.0000 97474.0000 103203.0000 100735.0000 102551.0000 75184.0000 102094.0000 95640.0000 80426.0000 125147.0000 88363.0000 106951.0000 101909.0000 89148.0000 18192.0000 106870.0000 106770.0000 121452.0000 122564.0000 129219.0000 97788.0000 103582.0000 125342.0000 94721.0000 105311.0000 104157.0000 98463.0000 77178.0000 94998.0000 PHENYLACETALDEHYDE 21078.0000 PHENYLACETIC ACID 62108.0000 72761.0000 73019.0000 80082.0000 51522.0000 69725.0000 62709.0000 61955.0000 53307.0000 80172.0000 87547.0000 95622.0000 64561.0000 84644.0000 61816.0000 71326.0000 77251.0000 89415.0000 87390.0000 66870.0000 81815.0000 81761.0000 55086.0000 81150.0000 75386.0000 72223.0000 74350.0000 54328.0000 65977.0000 68316.0000 PHENYLALANINE 3457549.0000 3079844.0000 2903741.0000 3472379.0000 2368486.0000 3614830.0000 2745572.0000 4136375.0000 1277552.0000 2852147.0000 1998454.0000 3994535.0000 2596586.0000 3115988.0000 2622710.0000 3695315.0000 3363858.0000 3378785.0000 3884326.0000 3628374.0000 4427176.0000 3635870.0000 3766008.0000 3751918.0000 3426955.0000 4316629.0000 4278081.0000 3939214.0000 3202451.0000 4035911.0000 3462654.0000 3113771.0000 PHENYLPYRUVATE 17811.0000 19691.0000 PHOSPHATE 548465.0000 35168.0000 813476.0000 32591.0000 PIPECOLATE 70505.0000 69371.0000 48437.0000 61887.0000 95016.0000 131111.0000 98846.0000 91464.0000 78588.0000 61652.0000 82104.0000 143068.0000 63264.0000 105672.0000 69065.0000 PREGNENOLONE 43274.0000 32608.0000 15488.0000 27186.0000 27038.0000 17304.0000 19293.0000 PROGESTERONE 30340.0000 37104.0000 PROLINE 747692.0000 526834.0000 605669.0000 598019.0000 438281.0000 556362.0000 543198.0000 614248.0000 339015.0000 630043.0000 797301.0000 587676.0000 500655.0000 621410.0000 666472.0000 465874.0000 474944.0000 628645.0000 452231.0000 837046.0000 516613.0000 449712.0000 726909.0000 551804.0000 668354.0000 831654.0000 643842.0000 520990.0000 711382.0000 641023.0000 680231.0000 PURINE 16357.0000 16140.0000 PYRIDINE-2_3-DICARBOXYLATE 33502.0000 17556.0000 14421.0000 20953.0000 13406.0000 19341.0000 11973.0000 26865.0000 18486.0000 24821.0000 26486.0000 14552.0000 19468.0000 24448.0000 15409.0000 24562.0000 19851.0000 33720.0000 27803.0000 PYRIDOXAL 22101.0000 PYRUVATE 47281.0000 41264.0000 57767.0000 37552.0000 48078.0000 47484.0000 70110.0000 43066.0000 31191.0000 38767.0000 36384.0000 28545.0000 34714.0000 86035.0000 11623.0000 35496.0000 43975.0000 41046.0000 35735.0000 79971.0000 28868.0000 36460.0000 70025.0000 33322.0000 94782.0000 93166.0000 38792.0000 34484.0000 55685.0000 43534.0000 51064.0000 RAFFINOSE 27143.0000 51027.0000 30266.5000 RETINOATE 19966.0000 16800.0000 21780.0000 26997.0000 37999.0000 17404.0000 20229.0000 23873.0000 RIBOFLAVIN 32396.0000 27071.0000 13453.0000 RIBOSE 5-PHOSPHATE 13424.0000 10065.0000 ROSMARINIC ACID 24681.0000 SALICYLAMIDE 21387.0000 SALICYLIC ACID 83005.0000 92993.0000 23884.0000 23492.0000 108199.0000 30173.0000 46535.0000 16265.0000 15461.0000 21579.0000 21303.0000 94988.0000 25000.0000 30051.0000 38271.0000 21122.0000 31716.0000 29080.0000 17968.0000 36467.0000 67118.0000 31561.0000 24804.0000 25145.0000 18998.0000 S-CARBOXYMETHYL-L-CYSTEINE 34075.0000 (S)-DIHYDROOROTATE 18437.0000 SELENOMETHIONINE 12613.0000 SERINE 47964.0000 24244.0000 15477.0000 (S)-LACTATE 5416190.0000 3178253.0000 7848898.0000 3098901.0000 3094364.0000 2368490.0000 3836247.0000 4558653.0000 3078434.0000 3181089.0000 4262604.0000 2599677.0000 2994472.0000 3208906.0000 3336813.0000 3639435.0000 2338014.0000 2846879.0000 2549401.0000 2334698.0000 3024773.0000 2837024.0000 3120585.0000 3275804.0000 2190319.0000 3408985.0000 3773426.0000 3542391.0000 2391072.0000 2624837.0000 2496702.0000 3686631.0000 STEARATE 37196.0000 27282.0000 30197.0000 16012.0000 48318.0000 25617.0000 29459.0000 36723.0000 12914.0000 25820.0000 29080.0000 36260.0000 30705.0000 58513.0000 64302.0000 25918.0000 10210.0000 29830.0000 17304.0000 24495.0000 17524.0000 SUCCINATE 46279.0000 47439.0000 57478.0000 37402.0000 43980.0000 53825.0000 45231.0000 53094.0000 27996.0000 42656.0000 52555.0000 59151.0000 57845.0000 43119.0000 62566.0000 54861.0000 44291.0000 40195.0000 41682.0000 55411.0000 50449.0000 64531.0000 59037.0000 48584.0000 49774.0000 51289.0000 55589.0000 49269.0000 65121.0000 45387.0000 39926.0000 47845.0000 TAURINE 51995.0000 69329.0000 54111.0000 32952.0000 58821.0000 20805.0000 74560.0000 87535.0000 36213.0000 22177.0000 42982.0000 25216.0000 42410.0000 35544.0000 52251.0000 44926.0000 40046.0000 38010.0000 40227.0000 19063.0000 26674.0000 55015.0000 56684.0000 42136.0000 22752.0000 18188.0000 55414.0000 19605.0000 TESTOSTERONE 28066.0000 25012.0000 THYROTROPIN RELEASING HORMONE 16836.0000 17990.0000 99164.0000 67256.0000 94329.0000 66497.0000 50304.0000 THYROXINE 34732.0000 45025.0000 37784.0000 32869.0000 46354.0000 38950.0000 40183.0000 43909.0000 18875.0000 24031.0000 37659.0000 36362.0000 35910.0000 33222.0000 28765.0000 49176.0000 45526.0000 37758.0000 36061.0000 63145.0000 53277.0000 45139.0000 62815.0000 46124.0000 47380.0000 51899.0000 45422.0000 35149.0000 51103.0000 40105.0000 32733.0000 25194.0000 TRICOSANOIC ACID 32935.0000 50525.0000 24082.0000 58133.0000 28386.0000 23151.0000 28988.0000 28936.0000 39493.0000 TRYPTOPHAN 6022337.0000 4895089.0000 5806921.0000 6322048.0000 4706914.0000 5917128.0000 5558703.0000 6848586.0000 2909384.0000 4902763.0000 5177143.0000 7016986.0000 5458525.0000 4659800.0000 4394402.0000 4978013.0000 4631186.0000 4365726.0000 5665147.0000 5343451.0000 6051390.0000 5279435.0000 5188214.0000 4873289.0000 5244765.0000 5710024.0000 5910795.0000 5715687.0000 4550623.0000 5185174.0000 4973108.0000 4471397.0000 TRYPTOPHANAMIDE 21009.0000 20391.0000 19283.0000 URACIL 195116.0000 URATE 4084884.0000 4215258.0000 4496807.0000 5280496.0000 4046645.0000 5299752.0000 4305301.0000 4664197.0000 2090215.0000 4954665.0000 3289935.0000 5146654.0000 3845849.0000 5597734.0000 3615231.0000 3522331.0000 4146974.0000 4533342.0000 4583838.0000 3660641.0000 3634428.0000 4179264.0000 3675558.0000 3381295.0000 5037462.0000 3336486.0000 3759502.0000 4229865.0000 3607507.0000 2842122.0000 4536853.0000 4975710.0000 URSODIOL 284253.0000 417952.0000 716492.0000 429642.0000 384049.0000 583237.0000 586782.0000 49610.0000 117219.0000 266915.0000 144952.0000 471331.0000 35224.0000 92429.0000 99049.0000 89791.0000 81928.0000 XANTHINE 50013.0000 24979.0000 38787.0000 50634.0000 31304.0000 24499.0000 31395.0000 28552.0000 38044.0000 53636.0000 36111.0000 43579.0000 43547.0000 13050.0000 39408.0000 22865.0000 33931.0000 40825.0000 25710.0000 38543.0000 28634.0000 30905.0000 40303.0000 22695.0000 29920.0000 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 422995 29919 35185 113743 52626 158181 1-METHYLADENOSINE 261719 196891 327762 165930 360480 339742 289029 252219 191907 215748 288932 286501 194969 261459 248581 298630 177687 206444 202248 282465 204472 176194 249971 235563 251555 219473 200777 214567 192262 195717 162881 1-OLEOYL-RAC-GLYCEROL 342079 117996 1227069 357630 760599 388384 1516368 468265 315448 123218 802676 445984 1764995 1326265 136110 1695331 1264764 1349120 165192 544180 631422 601771 1184012 1071394 1329276 2308145 1422336 2270229 1345270 10-HYDROXYDECANOATE 555500 644359 399563 690699 439059 315207 570618 289917 285455 134038 593095 1384015 562889 1029829 1540996 1279293 883280 496890 675214 670575 828348 378736 1030435 1204700 1332023 11-BETA-HYDROXYANDROST-4-ENE-3,17-DIONE 380368 376785 11-BETA-HYDROXYANDROST-4-ENE-3,17-DIONE_2 720874 539964 401279 655872 11-BETA-HYDROXYANDROST-4-ENE-3,17-DIONE_3 138670 109737 105072 405319 167368 295149 97491 12-HYDROXY-DODECANOIC ACID 950770 1236302 1131461 1217414 1499046 1256485 1495141 1211885 1431323 1507408 1077596 1134280 1187126 1442150 1246522 1152085 1498755 1635767 1476630 1284452 1533003 1098640 1437382 1592548 1426214 1516488 318147 2,3-DIAMINOPROPIONIC ACID 14729 27112 14425 17482 20682 2,3-DIAMINOPROPIONIC ACID_2 58473 86524 107900 166985 106730 145390 84099 69263 74191 2,4-DIHYDROXYPTERIDINE 480393 265727 414385 306809 350143 2,5-DIMETHYLPYRAZINE 36452 10142 18933 22057 37091 27181 18348 40128 36587 51071 2,6-DIHYDROXYPYRIDINE 29255 91088 135904 20019 121419 80179 39687 157539 32497 156981 150818 40866 110674 29004 19498 23873 37966 138044 142087 170522 103212 75580 14806 63951 193107 117990 66531 54407 19452 26521 113325 2,6-DIHYDROXYPYRIDINE_2 21752 2-AMINO-2-DEOXYHEXOPYRANOSE 11462 28955 15647 20100 17791 16255 23549 34855 2-AMINO-2-DEOXYHEXOPYRANOSE_2 65197 61093 33184 93863 95247 161826 89284 87459 115486 76987 102745 113338 96959 119012 2-AMINOPHENOL 72604 74719 87632 101947 121746 40453 13892 64793 84735 83406 20126 82662 109230 98363 79898 81365 116314 89984 78340 87050 2-DEOXY-D-GLUCOSE 10399252 14296072 12387157 12850060 13590251 17717740 13798076 15860788 10765101 15472820 14709507 14088197 13396818 11487953 15926601 12318988 12283428 14131135 12775193 13222479 15001890 10496624 13054343 11166258 17449885 12304295 12539187 13472267 15288566 11150155 13077868 2-HYDROXYPYRIDINE 23939 2-METHYLGLUTARIC ACID 29658 19437 41315 26002 51441 37103 144653 168356 340677 2-QUINOLINECARBOXYLIC ACID 24845 11500 2-QUINOLINECARBOXYLIC ACID_2 14642 24999 13304 54461 11412 17834 22291 25-HYDROXYCHOLESTEROL 146398 183173 256643 99024 45778 47152 2`-DEOXYADENOSINE 5`-DIPHOSPHATE 53479 65605 46199 48310 125956 23332 85706 25747 85171 100560 88848 2`-DEOXYADENOSINE 5`-MONOPHOSPHATE 54075 22577 28950 2`-DEOXYADENOSINE 5`-MONOPHOSPHATE_2 19742 16862 2`-DEOXYCYTIDINE 32282 106274 21679 81992 56247 120030 76378 95970 23656 36467 86979 136810 39543 78985 72199 119847 69181 73282 113772 74313 41475 24921 65713 24624 88592 70656 68506 2`-DEOXYCYTIDINE 5`-DIPHOSPHATE 32208 18958 89842 68043 61569 47791 93019 173126 43453 15664 22229 2`-DEOXYCYTIDINE 5`-DIPHOSPHATE_2 25084 56334 19515 42194 49666 17846 24365 20096 34425 13725 58619 35216 34365 65296 42802 68142 44727 47043 34091 2`-DEOXYCYTIDINE 5`-MONOPHOSPHATE 16127 2`-DEOXYGUANOSINE 14192 129782 107227 165995 116767 111103 103049 89780 157753 90647 96294 104878 196929 180990 162329 180665 205147 215281 640046 202946 147015 672601 216957 907102 218504 78998 182351 278599 118230 157748 2`-DEOXYGUANOSINE_2 383720 143036 908054 193990 1709187 147156 169286 209764 1190696 559357 970453 707909 459169 132569 358746 445258 176381 201073 199940 107887 102571 181278 336544 102774 136931 523472 113881 30401 171795 2`-DEOXYGUANOSINE_3 57103 83905 81848 75421 114684 101867 125762 70735 61208 97795 72212 79579 58411 79960 87784 81473 101027 93875 70390 79805 64624 118804 120230 72204 72579 83383 69229 2`-DEOXYGUANOSINE 5`-DIPHOSPHATE 2`-DEOXYGUANOSINE 5`-MONOPHOSPHATE 16589 35209 30999 2`-DEOXYGUANOSINE 5`-MONOPHOSPHATE_2 19346 27489 33603 35616 28333 20069 29834 22625 35420 33529 36357 3,3`,5-TRIIODO-L-THYRONINE 27004 27021 49665 25572 3,3`,5-TRIIODO-L-THYRONINE_2 27889 33836 27148 31839 37762 26316 24068 36335 24393 37797 20937 18225 15562 3,3`-DITHIODIVALINE 14709 35107 18940 25314 3,3`-DITHIODIVALINE_2 30780 46805 44672 95350 18863 76665 29042 3,4-DIHYDROXY-L-PHENYLALANINE 229245 46710 40854 3,4-DIHYDROXYBENZOATE 26863 39626 24447 20606 30438 20208 48368 24623 3,4-DIHYDROXYBENZOATE_2 31599 28713 20667 55674 16277 77889 3,4-DIHYDROXYPHENYL GLYCOL 17222 10185 13066 26096 25759 3,4-DIHYDROXYPHENYLACETATE 27649 11559 25661 15938 17865 13956 21973 16267 3,5-DIIODO-L-THYRONINE 29017 25755 19004 3,5-DIIODO-L-TYROSINE 14193 3-(4-HYDROXYPHENYL)PYRUVATE 205735 303734 214471 232078 198707 134478 206653 324810 201001 156317 3-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE 427946 410294 403982 274689 3-DEHYDROCARNITINE 44187 47216 69397 58453 121400 40162 18181 24661 68150 104106 89103 48474 3-HYDROXY-DL-KYNURENINE 43436 9914 3-HYDROXYBUTANOIC ACID 27224 3-METHOXYTYRAMINE 212963 269007 39871 3-METHYL-2-OXINDOLE 12817 18979 10812 49420 29731 3-METHYLADENINE 11459 15581 3-PHOSPHOGLYCERIC ACID 21356 3-UREIDOPROPIONIC ACID 11981 37857 9662 16226 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE 125844 211435 89148 203828 141213 81454 283486 74868 3`-CMP 9980 27685 22516 24237 20487 28415 24358 24085 25642 41072 13819 36505 40556 43043 3`-DEPHOSPHO COA 59396 64231 80383 84905 106448 50877 71535 45019 71316 32036 23921 77690 72175 67779 29034 54833 78882 4-ACETAMIDOBUTANOATE 24148 29243 194914 156917 124405 186175 184161 37149 4-ACETAMIDOBUTANOATE_2 68735 56229 53922 62562 4-AMINOBENZOYLGLUTAMIC ACID 69200 35344 102220 87194 71087 152811 81763 87671 96245 72384 76087 4-GUANIDINOBUTANOIC ACID 84142 100962 112963 84168 134066 76276 126741 55186 172533 63992 41089 126835 156533 75014 4-HYDROXY-3-METHOXYMANDELIC 115863 178943 124001 4-HYDROXY-3-METHOXYPHENYLGLYCOL 29526 15321 4-IMIDAZOLEACETIC ACID 140279 130654 117909 172590 85141 70023 64339 75935 4-METHYL-2-OXOPENTANOATE 2621691 1552460 2912617 1678950 5167492 2267785 4131807 1966092 2706329 1664322 3644980 2840318 2697497 2464407 2749294 2540350 1469041 2884470 1585624 3158967 4100600 1142830 3357049 2837547 2170061 3127466 2699258 1478751 3380604 3048711 1672856 4-METHYLCATECHOL 29191 4-NITROCATECHOL 14728 32132 20111 5-HYDROXY-L-TRYPTOPHAN 18520 32578 13422 48682 72235 111550 70511 5-HYDROXY-L-TRYPTOPHAN_2 45730 10667 56926 17974 13604 5-HYDROXYMETHYLURACIL 13470 12917 27669 5-HYDROXYPENTANOIC ACID 364927 300770 449492 308995 755374 628120 521521 396666 332863 293862 572189 580821 501978 330708 462426 403590 555348 617882 476328 322441 534570 267509 775892 483750 237247 479546 357583 472380 5-VALEROLACTONE 189994 91263 128086 93267 199198 182721 182110 119237 68386 133930 115588 112863 64598 90826 185203 99627 103327 97933 96270 129331 141826 107384 117154 118314 220240 137850 157023 81404 185527 213721 184842 5ALPHA-PREGNANE-3,20-DIONE 138399 57809 210624 5`-DEOXYADENOSINE 28778 79925 36612 5`-DEOXYADENOSINE_2 20460 13861 24683 15858 12167 18803 19874 14816 5`-METHYLTHIOADENOSINE 89977 80582 107348 64130 103098 105010 71508 114370 69479 96545 89803 73936 122370 91833 103217 112808 83089 88546 95401 66590 86841 76950 67835 97792 73621 89615 75026 6,7-DIHYDROBIOPTERIN 33450 41274 46058 11574 26537 39025 22617 35219 16374 6-HYDROXYDOPAMINE 319422 238962 334032 153903 367791 397279 265344 215168 182916 387316 206738 237625 303009 353937 337192 247696 327579 348122 450059 254304 339565 466785 257322 591024 276540 240036 281547 390642 262512 275095 7-AMINOCEPHALOSPORANIC ACID 25237 ACETOACETATE 31580 34389 39185 29783 164287 65256 77959 280703 366060 444956 55257 285812 343181 348306 280383 32731 88183 309543 130491 70390 ADENINE 28471 32918 92288 45663 61990 70152 131638 60978 82852 94531 77309 10248 49175 ADENOSINE 2`,3`-CYCLIC MONOPHOSPHATE 32838 15738 21443 13766 24216 16880 ADENOSINE 3`,5`-CYCLIC MONOPHOSPHATE 29588 34405 36618 36585 75086 25101 22263 25487 34578 36721 54081 43259 34831 21731 13834 32904 14703 35522 17953 ADENOSINE 5`-MONOPHOSPHATE 39067 28428 21209 25476 35255 ADENOSINE 5`-TRIPHOSPHATE 16978 ADENOSINE DIPHOSPHATE 51514 31873 52277 56045 48372 46834 55907 19857 36274 32768 32091 51474 ADP-RIBOSE 19536 21346 ADP-RIBOSE_2 14882 18935 ADPGLUCOSE 19424 ADPGLUCOSE_2 15107 ALANINE 449072 576765 743304 342342 815183 1095884 1021581 931484 685829 809895 859410 791604 726850 818924 1259471 956144 664509 768509 965039 989559 720989 395061 1040227 427304 1188914 626019 753559 1075950 1300052 548175 970280 ALLANTOIN 258366 270725 130338 166410 136036 43561 428493 197221 27144 325499 262195 249178 23316 20226 ALPHA-TOCOPHEROL 36011 22472 28346 23304 47974 48691 94253 77689 53295 75325 61226 119916 104704 31324 57782 51464 ALPHA-TOCOPHEROL_2 510406 69389 50506 681080 68512 94371 59709 58023 175662 59886 289298 1075075 62766 978624 813013 70417 1030606 824367 1099679 104436 1071040 58829 84738 845722 717321 AMINOBUTANOIC ACID 61457 21587 15664 39388 38741 52426 30220 49579 45773 39822 38874 22549 13927 77217 49192 54735 66814 41388 39645 17566 AMINOHYDROXYBENZOIC ACID 503506 1021976 650585 688864 466989 592145 753940 768752 186055 397875 227215 303577 411023 364768 295203 356301 326306 421258 327222 512296 379824 ANILINE 74471 16467 93246 85299 126260 ANTHRANILATE 9888 17382 12173 17583 13120 67012 27923 35758 29535 65819 20475 65532 69526 32562 49607 11794 40670 22519 ARG-VAL-TRP 45769192 11373476 16957787 24508741 16034977 13454680 20279188 17797771 19891708 11695195 15168061 13325821 15464522 12032107 14422900 10974434 14966947 9874614 12844298 12071838 23041700 12484506 14762183 19944842 14597431 13943862 10068020 15099556 24057448 10306287 13046104 ASCORBATE 19200 17532 189166 48158 59885 54377 65306 71286 ASCORBATE_2 15622 B-ALANYL-N(PAI)-METHYL-L-HISTIDINE 21842 19650 BENZOIN 50724 105106 BETAINE 9148 19993 25756 56947 33318 105190 104185 126619 78675 92389 BIS(2-ETHYLHEXYL)PHTHALATE 1259770 1115545 1686652 787073 1500169 3664382 1185995 3223184 1417875 1676198 1104875 1307732 1791489 3975752 1135213 1387957 1061810 2817670 880013 574989 1025884 1292609 667473 866648 930328 860306 1229450 10173109 1645924 2244233 917795 BIS(2-ETHYLHEXYL)PHTHALATE_2 680142 737791 1075494 484201 869819 2535907 592607 1531878 1125793 1352920 214915 630882 232488 51461 604178 4230002 661953 BIS(2-ETHYLHEXYL)PHTHALATE_3 5434860 BISPHOSPHOGLYCERATE 27622 25172 13663 72415 51715 47436 32213 41024 40519 30688 41286 29564 22335 51885 38169 BISPHOSPHOGLYCERATE_2 32001 9606 32383 11534 18081 57278 21637 42333 49289 21593 56420 42301 57450 BISPHOSPHOGLYCERATE_3 26154 18950 25550 21958 32180 26978 44033 41381 BIURET 11643 13123 BOC-GLY-OH 14383 15756 10952 BOC-LYS-OH 46255 42964 37582 68997 32060 103256 37592 60689 39251 77980 31453 35883 27601 36913 BOC-LYS-OH_2 826153 630357 843250 582024 406048 869174 2339534 933856 39413 527386 690156 633624 629351 567959 333581 564838 738468 548004 BOC-LYS-OH_3 26000 37834 CAFFEIC ACID 162983 75022 85934 17499 35516 171761 185298 47663 CAFFEINE 513982 740094 1096717 1123407 535511 345369 767925 1937537 1195165 1114871 2734347 2298236 463814 1309131 629273 1043013 625512 856026 5570055 2007074 CAFFEINE_2 80422 174029 195161 42492 361772 240231 82513 283530 115460 198675 177184 135690 778320 CAPECITABINE CAPECITABINE_2 133208 201372 75182 145044 193758 196505 168831 159192 104490 268214 429007 CAPECITABINE_3 43870 CARNOSINE 1958960 CHOLESTA-5,7-DIEN-3BETA-OL 12554 28788 49539 18730 CHOLESTA-5,7-DIEN-3BETA-OL_2 15089 CHOLESTEROL 18496 38837 16090 16481 11250 CHOLIC ACID 1088299 6229817 1184756 26016 3772499 2335982 110901 139844 CIS-7,10,13,16-DOCOSATETRAENOIC ACID 912025 311721 CITRAMALATE 11913 CITRAMALATE_2 14556 55803 21334 13817 10185 16404 54706 37289 11152 24265 19915 49412 43463 36919 28066 19249 26982 CORTISOL 1100920 1565978 2069989 761154 2647826 3275093 3046265 1197569 2109532 3109598 2028935 1725165 1200938 814552 1249163 1211345 1091687 1396049 2316536 1314605 968112 828827 1383433 1229315 1290389 1864514 1318746 1407210 1331735 CORTISOL_2 487199 385182 379092 442577 604607 329566 461186 422054 604613 43279 CORTISOL_3 887040 80235 1150132 1643739 1350736 1526010 890894 891013 1142164 1530356 1520713 152159 1015889 1299340 902238 1219909 788316 1459572 728464 972393 300534 167279 1171600 212753 780243 959071 CORTISOL 21-ACETATE 77553 62332 109752 45584 87610 123879 156084 188119 167719 103007 181188 202988 169339 163239 90679 68539 CORTISOL 21-ACETATE_2 449582 673101 399762 80431 93655 56547 45548 CORTISONE 556572 354206 577801 197254 376015 202731 410176 143191 CORTISONE_2 278419 316261 CORTISONE_3 73655 218407 284090 236870 320380 45276 43833 65770 49133 271333 322818 270371 299641 28251 CREATININE FROM COMPLEX 2187396 1832821 2108072 1642427 2802452 2076292 2030758 1558627 919700 1351796 1316402 2066464 2736077 1989344 3816390 1666127 1299210 2418657 2358197 2667210 3077428 1725538 2723193 1671551 3123900 1385270 2052748 2265758 3589280 1722402 1939243 CYCLOHEX-1-ENECARBOXYLIC ACID 31711 22630 28996 22254 37252 21122 88064 35755 CYCLOHEXANE-1,3-DIONE 14211 48756 32216 CYCLOHEXANE-1,3-DIONE_2 560112 335964 600788 438390 1239908 550550 957528 26685 615227 431367 934650 506217 594320 589768 548262 506528 518642 600201 58790 624662 995632 475293 686593 601511 786717 649523 543784 654325 696131 734854 67092 CYCLOHEXYLAMINE 102108 45773 69206 59558 29347 24475 39257 66052 40653 57647 82523 62189 CYS-GLY, OXIDIZED 28812 25673 16478 11585 24105 CYSTAMINE 10334 10304 15903 11757 11786 18033 12141 11267 CYSTATHIONINE 17937 30599 CYTIDINE 2`,3`-CYCLIC MONOPHOSPHATE (CCMP) 28074 CYTIDINE 2`,3`-CYCLIC MONOPHOSPHATE (CCMP)_2 10529 11564 12989 CYTIDINE 5`-DIPHOSPHOCHOLINE 27746 22996 34503 CYTIDINE 5`-DIPHOSPHOCHOLINE_2 10908 20981 CYTIDINE 5`-MONOPHOSPHATE 27785 12701 21253 21716 28724 24366 26047 24078 41158 13985 36539 40522 43122 CYTIDINE 5`-MONOPHOSPHATE_2 12692 21256 21788 14824 23399 13665 38128 43052 CYTIDINE 5`-TRIPHOSPHATE 13642 CYTOSINE 113959 171262 184202 139340 133778 128190 184851 193050 197929 221324 141389 189035 157968 108364 187363 143765 156021 163980 CYTOSINE_2 14390 19068 20512 14176 28256 DEOXYCARNITINE 70605 26812 56863 132678 99831 105605 166403 102742 114707 103749 115275 47812 29787 138521 100014 DEOXYCHOLATE 1837355 1886466 2446199 1483374 2103932 1304538 2497169 13197122 1539149 2891019 5617634 1652602 2180486 7787458 8737479 5054373 4005866 1947529 10435452 14595041 3591390 5113327 9413174 3566307 2044024 4698857 2416305 5003621 4313028 4267809 4717678 DEOXYCHOLATE_2 2752680 4392746 4015730 5051523 5228355 2307486 3249256 1118559 2297729 619462 578643 284880 DEOXYCORTICOSTERONE 176030 695720 572493 447757 451857 403513 363415 474839 441659 137401 72651 221998 54826 DEOXYCORTICOSTERONE_2 162202 90921 39370 45374 118676 253497 144601 116403 48168 69941 117555 72971 12411 DEOXYCORTICOSTERONE_3 99804 170803 DEOXYURIDINE 19398 26631 63246 23404 27057 DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE (POSSIBLY) 8619214 8788723 13145207 343467 301115 419705 DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE (PROBABLY) 1083596 DIACYL-GLYCEROPHOSPHOCHOLINE (C50H82NO8P PROBABLY) 262414 299924 1026935 DIACYL-PHOSPHATIDYLCHOLINE 1002675 1999151 419965 609508 725428 804363 DIACYLGLYCEROPHOSPHOGLYCEROL (POSSIBLY) 4725149 9279374 4154265 36175984 4515287 2705843 14744866 7445144 6000442 11773616 DIETHANOLAMINE 105357 192196 45630 146859 43935 37173 49013 83742 28286 57700 46550 40456 45267 DIETHYL AMINOMALONATE 47281 18733 19916 31983 34963 20137 45174 65785 20213 24492 22018 37260 DIHYDROFOLATE 15149 33324 46350 13601 18341 28942 33889 22486 DIHYDROFOLATE_2 17021 18735 28464 22675 36087 34240 35124 DIHYDROFOLATE_3 35140 30028 DIHYDROOROTATE 198664 246198 308079 39002 309515 24034 280103 52350 17865 252736 21164 18306 13537 22317 161287 284896 DIHYDROOROTATE_2 195832 246108 308068 288746 306211 280139 199587 279913 252739 187765 18265 13529 21953 17850 161278 284952 DIHYDROOROTATE_3 42662 17321 47043 35754 33595 DIHYDROOROTATE_4 42648 17321 25248 74925 47010 33615 DIMETHYL MALEATE 107596 147575 117398 131334 100089 96922 74280 78132 91811 83368 122970 108444 123856 91865 DIMETHYL MALEATE_2 45614 18732 69024 35204 32117 DIMETHYLBENZIMIDAZOLE 55129 52613 21157 47245 66809 14647 14790 28144 48616 23913 19475 20694 50377 32810 63608 20770 10675 98504 26272 19626 DIMETHYLBENZIMIDAZOLE_2 53354 105527 94301 48151 42377 128803 47833 120792 51642 DIOLEOYLPHOSPHATIDYLCHOLINE 2936076 1468488 1867260 1625532 1847813 1428488 1738105 926642 900811 2461110 DOPAMINE 18866 13938 10913 13225 16113 13670 ENKEPHALINE, (D-ALA)2-LEU 104070 210892 165708 217084 108136 190202 144824 112263 230735 EPINEPHRINE 777769 1492333 914133 1136235 1556956 1625661 1086273 1430460 782372 1628879 1194748 1285084 1218802 985326 1039413 1233683 1627764 936120 1461896 1123642 1066019 1420270 1174079 877736 1190920 783706 949122 1705188 1062401 809108 965190 ERYTHRITOL 239919 160219 181236 249401 160638 152627 109542 91329 98907 99127 117969 100114 106233 150132 172117 133015 116944 173522 142103 126733 99982 104348 128154 80575 148054 158891 162913 92522 127237 ESTRADIOL 17 ALPHA 720612 404579 510682 96511 129787 ETHANOLAMINE 32825 34838 48762 47403 49134 73993 26148 15751 39470 17114 ETHYL 3-INDOLE ACETATE 56437 ETHYL 3-INDOLE ACETATE_2 236268 261773 ETHYL 4-OXOCYCLOHEXANECARBOXYLATE 47532 53950 65257 64857 57791 55760 79663 57542 98455 59063 16519 81084 155773 99119 61966 32091 173311 42234 ETHYL 4-OXOCYCLOHEXANECARBOXYLATE_2 141323 219825 240762 24707 187106 181704 51852 198077 306311 180755 101578 159079 68243 148996 148209 249766 141074 112955 229901 271862 152482 FLAVIN ADENINE DINUCLEOTIDE 16868 29472 21040 35925 65661 51204 24423 24150 22905 36280 48763 44526 22535 40892 32622 52462 FOLIC ACID 101375 50471 FRUCTOSE 1,6-BIPHOSPHATE 10178 24422 47592 FRUCTOSE 1,6-BIPHOSPHATE_2 45672 41313 GAMMA-BUTYROLACTONE 158993 64017 39263 16048 57165 31694 75025 47423 54290 15074 191706 15188 148466 20013 22094 22211 GLUCARIC/GULARIC/SACCHARIC ACID 20527 15598 21460 15736 14279 16258 22090 GLUCONIC ACID 155084 22005 59562 162118 271891 47203 179179 44853 11592 22328 22058 GLUCOSAMINATE 34691 15309 24822 17986 GLUCOSAMINE 6-PHOSPHATE 12810 15064 16977 16636 GLUTATHIONE 45586 38365 77158 GLUTATHIONE_2 21504 18030 16151 GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL 27028 GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL_2 32706 57483 26011 42640 29071 23626 GLYCEROL PHOSPHATE 21299 16622 30635 GLYCEROL PHOSPHATE_2 12071 46931 35372 42473 35682 25298 32577 GLYCINE 17709 GLYCINE_2 24792 17169 40813 65108 88196 65270 70029 31666 38740 48491 49654 100597 52841 89110 35260 39679 28817 12630 34665 47172 17814 50284 13247 GLYCOLITHOCHOLIC ACID ETHYL ESTER 72533 52103 61653 GLYCOLITHOCHOLIC ACID ETHYL ESTER_2 33149 16234 23824 GLYCOLITHOCHOLIC ACID ETHYL ESTER_3 576976 811947 478954 977729 721106 430902 595349 757432 806244 682564 450721 421044 654311 352362 347844 306448 423341 309597 441866 565693 679095 558344 504015 GUANINE 1539220 1466424 2106478 988902 1843110 1968425 2335114 1726316 1702822 1518864 2927490 1544013 1510473 1354236 1488108 1494770 1390755 1630821 1309082 1947997 1423185 1201573 1720787 1261010 1788498 1366147 1748650 1593212 1721404 1358826 1456203 GUANOSINE 5`-DIPHOSPHATE 26115 36812 15072 27743 GULONO-1,4-LACTONE 19005 35026 20892 26302 24521 13353 44838 HEXITOL 1057419 HEXOSE 79452787 80058626 85501172 75575966 97659602 110544817 97193465 85800207 85318545 91299332 109905468 84936529 98972627 87637418 99533317 94284626 88518525 94792448 97302121 91399398 97541018 84654659 94225486 87473530 108548357 98980315 92182329 98336736 102987405 88309986 96476948 HISTIDINOL 15048 HISTIDINOL_2 13870 14424 17910 15235 HOMOCYSTEINE THIOLACTONE 33091 30154 24740 22591 34237 HOMOCYSTINE 476620 30980 HOMOGENTISATE 53316 19662 79199 73735 10523 16618 61087 34361 39563 31559 103591 93554 48198 HOMOGENTISATE_2 11572 HOMOSERINE 441955 224477 524280 129354 495704 443300 286120 610022 164831 158835 542377 204798 116148 271876 187668 211777 259994 HYDROQUINONE 21556 10994 HYDROXYBENZOIC ACID 10383 64395 70584 150828 10514 HYDROXYBENZOIC ACID_2 13120 11027 HYDROXYPHENYLACETIC / MANDELIC ACID 1126971 451149 971140 1966060 435651 1450851 552371 1203429 1367905 1493792 563265 285659 524758 665136 681008 717004 333612 799236 1514156 555641 974240 750878 912617 909807 917251 786457 851930 992125 996334 HYPOXANTHINE 4656435 4331306 5779555 5491742 7752651 12369766 10854416 7958280 4450285 5148232 7148825 5205645 6557532 3018905 3723455 2283152 2849065 3292465 2595608 3802651 4565317 1822159 6355291 2533523 6316022 2303191 4623676 3004693 4060013 3116890 5489865 HYPOXANTHINE_2 99568 107045 134196 189449 227396 427987 319499 204164 89297 84007 119634 107691 205691 42912 43979 21565 89180 28439 173967 74939 33643 49019 94289 INDOLE-3-ACETAMIDE 57297 20597 65549 90978 169401 INDOLE-3-ACETAMIDE_2 16754 10841 19245 INDOLE-3-ETHANOL 14742 21453 INDOXYL 1121800 462269 1357425 INOSINE 5`-DIPHOSPHATE 109518 22819 126597 22523 107035 89971 65724 42945 48550 114280 53718 54785 134191 80597 150172 32139 26061 87882 130678 39037 118549 133241 207563 82183 66460 123051 102102 46839 78391 INOSINE 5`-MONOPHOSPHATE 54527 ISOCITRIC ACID 19895 18222 53687 KYNURENIC ACID 76207 115463 102541 123721 133699 127881 123433 137317 85815 203589 92884 124199 104503 LEUCENOL 163654 11639 235927 13369 LEUCINE 62758730 63611264 319082077 48476203 110490466 75211691 115742303 65548718 61303553 62608968 462010731 249193132 68771927 62866168 90359547 67986740 62840936 91317697 76335054 330379955 92482905 54948705 263965028 69776424 120285157 77688689 66160839 69056773 95772080 74413020 83214182 LL-2,6-DIAMINOHEPTANEDIOATE 17487 LUMICHROME 244081 173010 LUMICHROME_2 20428 LYSINE 549290 700637 722081 474028 661184 825160 660421 826007 720603 549559 869261 566876 570864 521512 746600 650489 604177 867320 645269 739416 702224 512929 712522 556013 835893 578141 802219 664005 721007 597250 799867 MALTOSE 20108 46438 30081 20697 34481 13365 14716 20666 22551 MANNOSE-6-PHOSPHATE 32094 MANNOSE-6-PHOSPHATE_2 14623 57386 METHIONINE SULFOXIMINE 15645 METHYL ACETOACETATE 13513 19853 60966 26271 28044 31712 18416 23658 41954 METHYL JASMONATE 2621952 2545468 2819218 3241124 3017168 3232292 3206205 3460311 3134681 2911706 2941631 3597237 2641564 3317106 2881440 3402342 2993444 3282301 3117283 3031023 3013494 2779583 3191237 2920389 3013621 2599778 3353391 3328247 3047449 3176200 3230650 METHYL JASMONATE_2 3759132 3386393 3495048 3862049 4359049 3840455 4249419 4568146 4103533 3970638 4174988 4380623 3535994 4980954 3732066 4486979 4742672 4205923 4958712 4049688 4781970 3752398 4098126 3790595 4115948 3559564 4190294 4646225 4562670 4424975 4569276 METHYL PARABEN 38825 95263 285060 367813 286507 287533 369475 321285 391684 245321 318916 432260 MEVALOLACTONE 21187 26218 17864 MONO-METHYL GLUTARATE 29922 29898 31985 18242 18444 24970 25092 34164 N,N,N-TRIMETHYLLYSINE 59495 114049 108834 50642 79014 149686 53387 118495 82742 71624 165563 90085 61913 53070 91216 44578 86500 128167 49665 145805 53302 53245 163785 49771 117659 109193 62545 55788 76699 95452 118628 N,N-DIMETHYL-1,4-PHENYLENEDIAMINE 13666 19695 16831 49179 18366 18636 N-ACETYL-D-GALACTOSAMINE 10510 9728 27114 28597 29079 29394 N-ACETYL-D-HEXOSAMINE 19804 20616 28635 22625 N-ACETYL-D-TRYPTOPHAN 215565 275663 671346 248676 187351 568793 284488 318325 288882 319462 153414 289553 290148 260996 163466 205040 475201 89834 192957 N-ACETYL-L-ALANINE 159188 212342 255641 218846 429443 368850 328966 256491 129930 267814 301294 257041 252362 89286 125121 143095 403025 69339 285318 342004 197761 260514 142935 306749 228460 175299 225379 N-ACETYL-L-CYSTEINE 11866 N-ACETYL-L-CYSTEINE_2 24418 121798 89042 103905 83370 49405 N-ACETYLPUTRESCINE 18154 16744 N-ALPHA-ACETYL-L-ASPARAGINE 17837 15569 N-ALPHA-ACETYL-L-ASPARAGINE_2 19853 17507 101996 89167 53925 113097 104741 68674 106602 N-CYCLOHEXYLFORMAMIDE 25065 14295 55602 N-CYCLOHEXYLFORMAMIDE_2 34856 42510 61466 63250 94537 231580 94246 75556 29358 95230 134580 N-CYCLOHEXYLSULFAMIC ACID 2410411 6331610 4760379 5453120 13162942 6725605 983708 3454150 3047341 6675583 5499900 4191411 2478960 N-CYCLOHEXYLSULFAMIC ACID_2 241680 38265 136323 N-ETHYLMALEIMIDE 43774 33624 25693 23636 47766 29213 30198 25356 44832 76580 82902 30353 92787 49217 59990 N-METHYLANILINE 25257 31914 66387 26036 N-NITROSODIETHANOLAMINE 251323 168513 165702 N-NITROSODIETHANOLAMINE_2 11432 N-OLEOYLGLYCINE 62400 36960 N-OLEOYLGLYCINE_2 71347 22968 124792 111624 56965 96375 69586 82475 30963 51335 52535 N1-ACETYLSPERMINE 10723 N6-(DELTA2-ISOPENTENYL)-ADENINE 49634 35382 63642 72777 62532 102589 N6-(DELTA2-ISOPENTENYL)-ADENINE_2 239362 208040 85840 75584 89111 N6-(DELTA2-ISOPENTENYL)-ADENINE_3 NICOTINAMIDE 71339 446788 178486 450684 247009 573926 363302 552999 142313 217963 134984 433427 322135 370836 361817 310578 456110 424991 411484 309763 851292 232364 346074 117264 652281 204215 213570 291354 568614 434321 789623 NICOTINAMIDE ADENINE DINUCLEOTIDE 24949 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE 24870 38504 36385 31645 27339 NICOTINAMIDE MONONUCLEOTIDE 11806 22208 25523 20221 22160 11139 NICOTINAMIDE MONONUCLEOTIDE_2 27926 49802 31230 24070 17564 38210 22342 26309 64865 29757 32599 NICOTINAMIDE MONONUCLEOTIDE_3 28016 49892 31276 38365 22144 26442 29755 32765 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE 24874 38510 36388 31634 27397 NORMETANEPHRINE 249147 196765 170498 847082 326433 191569 187292 299249 679139 191751 117970 157108 472935 103604 142965 119843 153576 169832 378046 218537 162148 104865 180576 206577 942944 152351 166440 O-ACETYL-L-CARNITINE 408776 382735 362462 216787 1785848 634780 717172 304936 358023 382124 525558 208892 810181 1341180 561658 1327112 933099 467627 2603209 423118 1238645 2028121 514727 1251947 1059561 481931 371456 797185 742642 487200 415918 O-ACETYL-L-CARNITINE_2 23184573 21446064 23583788 20552534 45202037 32102742 31518953 22723585 20255813 23217205 32362388 18404288 31408076 38060646 27506784 34500299 40094651 24625069 55022739 23991964 40863516 40952925 26049278 34414991 37657223 24952347 22745893 35493492 32834140 24509304 26272658 O-PHOSPHO-DL-SERINE 10907 O-PHOSPHO-DL-SERINE_2 58395 O-SUCCINYL-L-HOMOSERINE 14089 55164 OCTOPAMINE 15111 25040 10221 OLEAMIDE 34015 84106 6779379 2959629 42615 2229832 53931 3264307 2651088 2810092 203940 62914 68944 66290 101631 82363 OLEAMIDE_2 97548 2141353 692705 16696 30444 40390 OLEAMIDE_3 584922 645605 710069 650559 441644 9602511 379964 406989 3330495 557557 907993 587428 4148328 3926483 1178838 569556 632086 649445 562901 1114844 813333 943688 OPHTHALMIC ACID 27188 29355 59244 52093 28295 56454 69060 ORNITHINE 125024 91881 126773 93566 131233 101855 91306 196031 111499 92032 170269 93784 145070 98023 102247 ORNITHINE_2 211632 223107 237772 139373 243820 280768 329115 319014 205647 197547 341594 194088 238075 226798 281032 294200 225504 323335 271718 313348 321130 159976 294746 194968 369442 164104 332131 200584 255210 198603 374696 OROTATE 28558 65538 163301 120375 97008 118635 75697 OXOMALONATE 25737 66678 59107 76778 112420 21064 81852 89214 PANTOLACTONE 17974 47540 25878 142632 57635 75926 35048 21949 59136 48693 88362 47569 44058 23188 33645 25655 18003 49239 48941 46289 PANTOLACTONE_2 2628589 777472 2932001 1678916 5286964 2267783 4131813 1966024 2705995 1643626 3630894 2840335 2700187 2464412 2749282 2577818 943978 2884492 1273774 3158963 4100589 2353913 3357058 2850984 1685621 3127474 2699249 1311855 1342840 3048723 3034110 PARAOXON-METHYL 9660 PENICILLAMINE 74036 30955 243950 46340 104922 134902 74189 72761 143459 161931 160422 86889 PENTOPYRANOSE 167508 246298 306616 463154 360536 213989 217997 261772 273547 350242 228647 238136 283596 214598 266306 240943 251869 174117 406610 371002 272964 341271 399782 402039 PHENETHYLAMINE 255540 160082 168223 166437 119759 43657 191886 116497 233609 236762 PHENYLETHANOLAMINE 27153 23251 PHENYLHYDRAZINE 34957 16046 19936 20656 27832 46841 69095 36113 47114 37900 28098 14819 28004 40128 36412 47990 PHOSPHOCREATINE 17146 21376 15583 22446 PHOSPHOGLYCERIC ACID 26663 PHOSPHONOACETATE 63650 27095 42008 12672 42018 42215 17774 21683 PHOSPHONOACETATE_2 31303 PHTHALATE 13598 20510 18461 37344 14805 31517 17336 12246 66730 38023 29386 22475 16779 19420 PIPECOLIC ACID 5433861 4144912 8510144 3432582 9807725 7635895 14293325 6392320 7046906 6102608 10093392 5840033 6111336 8265216 6820509 8806636 11104033 4924653 9166219 7816312 4785576 6626711 7226005 4482043 9064693 9869582 6825544 12903712 12056522 6379222 7362711 POSSIBLE L-LEUCYL-L-LEUCINE 214032 823682 834597 854390 294393 879387 112998 56749 86366 116084 125625 189152 132387 PROMETRYN 98068 32454 26047 16049 31012 11274 53397 PROMETRYN_2 35751 33030 14947 20102 47391 91126 26142 PTERIN 19258 22935 22811 12981 20989 19451 PTERIN_2 19253 12969 34540 18607 PUTRESCINE 34849 11978 PYRIDINE CARBOXYLIC ACID 10783 PYRIDINE-2,3-DICARBOXYLATE 35842 18235 40572 15435 18231 28364 13212 37794 21458 84319 51183 67713 12353 33068 27327 55740 PYRIDOXAMINE 133747 130988 190508 197147 203143 160018 236502 148802 164128 191474 12919 173635 268912 177473 237869 125300 210292 171646 216596 215253 PYRIDOXINE 16791 64500 QUINATE 15150 13797 36637 16758 18335 9945 QUINATE_2 11430 17663 18344 23463 QUINATE_3 21906 103283 35379 84990 165621 41061 48361 32030 16455 15033 25744 18034 QUINOLIN-2-OL 10647 QUINOLIN-2-OL_2 779932 767245 187864 165787 137003 237817 161734 RETINAL 39864 RETINAL_2 429223 376955 325635 426530 233913 451389 380700 499878 420880 267953 491838 315811 645464 355388 202975 633792 181527 437723 475749 299051 294197 418447 484404 785367 464404 759637 584253 RETINOL 1387797 953013 802418 1142400 1061220 969591 1076936 1060141 1108281 974228 727690 1181865 1027537 1627307 1128579 1374941 1047064 1733843 1832866 409049 1074656 984937 1095547 969053 1276088 1128206 1408365 2310718 1314493 2106502 1779756 RIBULOSE 1,5-BISPHOSPHATE 18799 20737 29299 15744 22408 S-ADENOSYL METHIONINE 336883 309258 367738 373720 430913 286964 358710 334692 470107 351937 259776 490032 267894 318649 310893 466588 314075 373008 463257 S-ADENOSYL-L-HOMOCYSTEINE 45567 112923 S-CARBOXYMETHYL-CYSTEINE 77577 17846 86202 41903 40157 S-HEXYL-GLUTATHIONE 67618 109854 37229 41049 29421 42492 53921 39840 54144 S-HEXYL-GLUTATHIONE_2 140985 47208 23388 37387 100951 SALSOLINOL 33694 35033 54620 SALSOLINOL_2 52975 105433 82066 128788 53231 96539 96974 149832 111210 47153 149260 47372 116781 126374 62037 103180 SEROTONIN 606407 968360 320641 335986 646564 SHIKIMATE 15170 18973 17744 35273 SN-GLYCERO-3-PHOSPHOCHOLINE 40291 12427 35133 11348 28494 38007 SPERMIDINE 87256 61701 108939 116901 119226 96141 135937 113956 133616 75293 133298 91589 65658 58884 101390 55983 67812 98396 88045 87547 162785 47382 111238 93859 95035 149493 74259 119048 93088 99726 SPERMINE 1334731 1384844 1345020 1708756 1659124 1558540 1506640 1685184 1573649 1996744 SPHINGANINE 477833 147170 SPHINGOMYELIN 21275166 18042804 11778234 18403118 SPHINGOMYELIN (CATION) 5579027 8581837 4522701 6726286 8145873 6774431 4096630 5583762 3142756 6473121 4318449 4350298 3430986 SQUALENE 31718 96752 69819 43582 21202 144127 STACHYOSE 11528 61482 21075 22962 75867 75274 58030 20014 79956 21761 85487 69265 146320 181905 91074 121618 155228 150001 383736 167512 89854 466024 171206 569464 156100 14785 81607 170701 15176 153253 SUBERIC ACID 144441 52208 70272 72442 102514 34834 41800 162275 36077 37546 THEOPHYLLINE 473826 465671 61133 93420 28754 170540 248231 299709 442031 339714 172311 146849 THIAMINE MONOPHOSPHATE 19572 18410 42133 19984 23593 20032 20303 32634 THIAMINE MONOPHOSPHATE_2 24089 22136 49335 15993 19486 34998 29687 10959 THIAMINE PYROPHOSPHATE 49564 35016 39720 55330 THIOPURINE S-METHYLETHER 18539 75149 59428 59072 34059 THIOPURINE S-METHYLETHER_2 44221 25186 98722 13752 66739 45433 56627 19426 THYMIDINE 15057 20658 29169 13047 THYMIDINE-5`-DIPHOSPHO-GLUCOSE 18300 THYMINE 121486 TRANS-CYCLOHEXANE-1,2-DIOL 37113 45961 110362 TRIGONELLINE 2950781 3358928 4286117 3478248 5510625 3541376 2640605 4112661 2679059 3021956 3680447 3052509 4186674 4231261 2296051 4191558 4057798 3785352 3466680 6102297 4655170 TRIGONELLINE_2 26224 11745 29939 TRIMETHYLAMINE 59004 64157 397391 354900 456625 393784 397515 494445 1052581 222843 1920331 59559 403693 494283 497795 423021 672344 476985 440200 242036 383872 322445 409776 366080 505158 836379 407622 461361 401012 200432 445155 TRYPTAMINE 24710 13619 25930 22368 TYROSINE 85506278 78180578 114854905 66463040 111513061 103810966 150717891 91675106 87407742 88449546 149840348 84090958 88729333 92452318 109020185 111189818 101244807 106502242 110674638 127146523 121893547 88477216 102989246 90618037 122540800 102359462 102544620 120729837 113363580 92959700 101686402 URDINE 5`-DIPHOSPHO-N-ACETYLGALACTOSAMINE 37216 10561 20361 UREA 1032228 1929730 3745319 745982 6347824 11973986 5029573 6729317 3430135 4454860 7806323 2806118 3095910 3078742 3799672 3475662 6740312 3891522 6929688 4764270 6318345 690385 3674975 761406 6653035 870067 2660932 5379097 5949421 2271138 5428204 UREA_2 755782 598678 2436262 534357 3844432 5955321 2530389 5111173 3506255 2605270 5249785 1884285 1809142 4098212 4681897 4168969 2566429 5588248 4043302 4799918 2883688 454383 3998503 665258 5268274 631400 2626754 5548184 3494221 1991511 4321149 URIDINE 794034 643973 753184 1264056 851908 700749 927810 758015 845074 439090 962052 737713 616405 654455 741536 794044 URIDINE_2 4383050 3822168 5655266 4095517 8513656 5398452 7187165 4498757 4050570 3406603 4799177 3270294 3351784 3729092 3888808 5307063 3963263 3435622 4463382 3265503 5348156 4173631 4236892 4764681 5601535 3706609 4436694 4087581 4378575 4090564 3967586 URIDINE_3 391543 306116 441130 316566 482059 538024 551280 493177 332037 401376 229387 317615 411779 378367 454040 372601 319302 492997 433315 340542 251728 419151 450280 276138 447372 412968 319638 442617 132120 URIDINE 5`-DIPHOSPHATE 34530 24586 17808 URIDINE-5-MONOPHOSPHATE 160329 UROCANATE 254194 203704 524840 202389 242676 689943 287752 193325 154230 198892 276611 221429 401583 263506 785173 214467 184755 320739 322361 467864 259410 78235 336203 427146 329334 226695 294817 254811 214087 359519 546179 VALINE 112235680 117320700 158214830 84089373 168274253 177162485 171049909 145213820 127510344 120435550 222953435 120671409 118018629 128903441 140884115 142014599 105073805 150173979 130434882 158167465 7010338 91288216 153429566 118401117 192718956 122246618 127664423 137000526 156693522 120697714 154773611 VALINE_2 113979565 118762884 160065669 84687298 169034723 178943309 173433829 144715043 128599170 121662957 223994824 120748032 118966161 130875663 143158339 144206562 106757235 152458588 132043348 160336620 135250153 92198988 155612319 119443467 192917981 122613655 129111147 139230490 159103084 122547782 155831496 VITAMIN D2 86276 39688 30538 99966 29461 109572 30274 64115 42001 40584 117165 VITAMIN D2_2 77405 93423 45780 34590 45088 40652 113833 31113 VITAMIN D3 46248 37146 93202 51733 110041 32392 VITAMIN D3_2 474399 409733 XANTHOSINE 31593 19618 54738 69418 33033 43786 XANTHOSINE 5`-MONOPHOSPHATE 18517 22207 25380 19173 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 11-BETA-HYDROXYANDROST-4-ENE-3,17-DIONE 94141 C05284 750707 UM_Target_ID 17ALPHA-HYDROXYPROGESTERONE 6238 C01176 750645 UM_Target_ID 17BETA-HYDROXYANDROSTAN-3-ONE 10635 C03917 750679 UM_Target_ID 1-HYDROXY-2-NAPHTHOATE 6844 C03203 750718 UM_Target_ID 2,3-DIPHOSPHO-D-GLYCERIC ACID 186004 C01159 750778 UM_Target_ID 2`,4`-DIHYDROXYACETOPHENONE 6990 C03663 750385 UM_Target_ID (2-AMINOETHYL)PHOSPHONATE 339 C03557 750494 UM_Target_ID 2`-DEOXYADENOSINE 13730 C00559 750803 UM_Target_ID 2`-DEOXYURIDINE 5`-TRIPHOSPHATE 65070 C00460 750763 UM_Target_ID 2-HYDROXYBUTYRIC ACID 11266 C05984 750306 UM_Target_ID 2-HYDROXYPHENYLACETIC ACID 11914 C01983 750339 UM_Target_ID 2-HYDROXYQUINOLINE 6038 C06338 750417 UM_Target_ID 2-METHYLMALEATE 643798 C02226 750381 UM_Target_ID 3-(2-HYDROXYPHENYL)PROPANOATE 873 C01198 750352 UM_Target_ID 3,4-DIHYDROXYBENZOATE 72 C00230 750336 UM_Target_ID 3-(4-HYDROXYPHENYL)LACTATE 9378 C03672 750613 UM_Target_ID 3ALPHA-HYDROXY-5BETA-CHOLANATE 9903 C03990 750734 UM_Target_ID 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE 12594 C04555 759903 UM_Target_ID 3-HYDROXY-3-METHYLGLUTARATE 1662 C03761 750471 UM_Target_ID 3-HYDROXYBENZALDEHYDE 101 C03067 750364 UM_Target_ID 3-HYDROXYBENZYL ALCOHOL 102 C03351 750373 UM_Target_ID 3-METHOXY-L-TYROSINE 9307 CA1364 750113 UM_Target_ID 3-NITRO-L-TYROSINE 235719 CA1195 750766 UM_Target_ID 4-AMINOBENZOATE 978 C00568 750402 UM_Target_ID 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID 3845 C01717 750371 UM_Target_ID 4-HYDROXYBENZALDEHYDE 126 C00633 750351 UM_Target_ID 4-HYDROXY-L-PHENYLGLYCINE 36143 CA1445 750284 UM_Target_ID 4-HYDROXYPHENYLACETATE 127 C00642 750361 UM_Target_ID 4-METHYL-2-OXO-PENTANOIC ACID 70 C00233 750676 UM_Target_ID 4-PYRIDOXATE 6723 C00847 750442 UM_Target_ID 5,6-DIHYDROURACIL 649 C00429 750243 UM_Target_ID 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5`-MONOPHOSPHATE 200 CA1116 750742 UM_Target_ID 5-AMINOLEVULINIC ACID 137 C00430 750531 UM_Target_ID 5-HYDROXYINDOLE-3-ACETIC ACID 1826 C05635 750618 UM_Target_ID 5-METHYLCYTOSINE 65040 C02376 750517 UM_Target_ID 5-OXO-PROLINE 7405 C01879 750460 UM_Target_ID 6-PHOSPHOGLUCONIC ACID 91493 C00345 750753 UM_Target_ID ADENOSINE 60961 C00212 750146 UM_Target_ID ADIPIC ACID 196 CA1042 750420 UM_Target_ID ALDOSTERONE 5839 C01780 750382 UM_Target_ID ALPHA-KETO-GLUTARATE 51 C00026 760611 UM_Target_ID AMINOHEXANOIC ACID 564 CA1502 755916 UM_Target_ID AMINOHYDROXYBUTANOIC ACID CA1508 755920 UM_Target_ID AMINOPENTANOIC ACID CA1501 755915 UM_Target_ID ARACHIDIC ACID 10467 C06425 750673 UM_Target_ID ARACHIDONATE 444899 C00219 760592 UM_Target_ID ARGININE 232 C02385 750507 UM_Target_ID ASPARAGINE 236 C16438 750203 UM_Target_ID ASPARTATE 424 C16433 750199 UM_Target_ID AZELAIC ACID 2266 C08261 759897 UM_Target_ID BEHENIC ACID 8215 C08281 750664 UM_Target_ID BENZOATE 243 C00180 750319 UM_Target_ID BILIVERDIN 5280353 C00500 750322 UM_Target_ID BIOTIN 171548 C00120 750614 UM_Target_ID BOC-ALA-OH 85082 CA1333 750276 UM_Target_ID BOC-ASN 82035 BOCASN 759877 UM_Target_ID BOC-ASN-OH 82035 C01410 750436 UM_Target_ID BOC-ASP-OH 302432 CA1350 750312 UM_Target_ID BOC-HIS-OH 87308 CA1336 759916 UM_Target_ID BOC-PHE-OH 77857 CA1334 750701 UM_Target_ID BOC-PRO-OH 85083 CA1335 750285 UM_Target_ID BUTANOATE 20975673 C00246 750630 UM_Target_ID [C13] METHIONINE 876 C01733 760570 UM_Target_ID [C13] PHENYLALANINE 994 C02057 759885 UM_Target_ID [C13] TYROSINE 1153 C01536 759883 UM_Target_ID [C13] VALINE 247 C00719 759879 UM_Target_ID CAPRYLIC ACID 379 C06423 750657 UM_Target_ID CATECHOL 289 C00090 750335 UM_Target_ID CHENODEOXYCHOLATE 10133 C02528 750655 UM_Target_ID CHOLATE 221493 C00695 750643 UM_Target_ID CHOLESTEROL SULFATE 65076 CA1523 750692 UM_Target_ID CHOLINE PHOSPHATE 1014 C00588 760614 UM_Target_ID CIS-11-EICOSENOIC ACID 142770 CA1166 750667 UM_Target_ID CIS-7,10,13,16-DOCOSATETRAENOIC ACID 5497181 CA1260 750677 UM_Target_ID CITRATE 311 C00158 750211 UM_Target_ID CITRULLINE 9750 C00327 750250 UM_Target_ID CORTICOSTERONE 5753 C02140 750704 UM_Target_ID CREATINE 586 C00300 750239 UM_Target_ID CREATININE 588 C00791 750429 UM_Target_ID CYCLOHEPTANECARBOXYLIC ACID 15091 C12104 750691 UM_Target_ID CYS-GLY 439498 C01419 750445 UM_Target_ID CYSTEIC ACID 72886 C00506 750751 UM_Target_ID CYSTINE 595 C01420 750177 UM_Target_ID CYTIDINE 5`-DIPHOSPHATE 6132 C00112 750784 UM_Target_ID DECANOATE 2969 C01571 750650 UM_Target_ID DEHYDROASCORBATE 210328 C00425 750182 UM_Target_ID DEOXYCORTICOSTERONE ACETATE 5952 C14554 760564 UM_Target_ID DEOXYRIBOSE 9828112 C01801 750132 UM_Target_ID DETHIOBIOTIN 445027 C01909 750405 UM_Target_ID DIETHYLSTILBESTROL 448537 C07620 750697 UM_Target_ID DIHEXOSE CA1495 755924 UM_Target_ID DIMETHYLXANTHINE 185974 CA1507 755918 UM_Target_ID DOCOSAHEXAENOIC ACID 445580 C06429 750688 UM_Target_ID ESTRONE 5870 C00468 750635 UM_Target_ID FERULATE 445858 C01494 750331 UM_Target_ID FORMYL-L-METHIONINE 6995182 C03145 750122 UM_Target_ID FUMARIC ACID 444972 C00122 750350 UM_Target_ID GLUCARIC ACID 607 C00818 750515 UM_Target_ID GLUCURONOLACTONE 439782 C02670 750490 UM_Target_ID GLUTAMIC ACID 611 C00302 755922 UM_Target_ID GLUTAMINE 738 C00303 750171 UM_Target_ID GLUTARATE 743 C00489 750374 UM_Target_ID GLYCERIC ACID 439194 C00258 750518 UM_Target_ID GLYCOCHOLATE 10140 C01921 750332 UM_Target_ID GUANIDINOACETATE 763 C00581 750428 UM_Target_ID GUANOSINE 6802 C00387 750242 UM_Target_ID HEPTANOIC ACID 12222843 CA1393 750712 UM_Target_ID HEXACOSANOIC ACID 10469 CA1352 760601 UM_Target_ID HEXANOATE 8892 C01585 750347 UM_Target_ID HEXURONIC ACID CA1503 755917 UM_Target_ID HIPPURATE 464 C01586 750353 UM_Target_ID HISTIDINE 773 C00768 750511 UM_Target_ID HOMOCYSTEINE 778 C05330 750475 UM_Target_ID INDICAN 92769 C08481 750136 UM_Target_ID INDOLE-3-ACETIC ACID 802 C00954 750629 UM_Target_ID INOSINE 6021 C00294 750217 UM_Target_ID ISOLEUCINE 791 C16434 759898 UM_Target_ID KYNURENINE 846 C01718 750464 UM_Target_ID LAURIC ACID 3893 C02679 750672 UM_Target_ID LAUROYLCARNITINE 10427569 CA1406 759904 UM_Target_ID LIGNOCERIC ACID 11197 C08320 750689 UM_Target_ID LINOLEATE 5280450 C01595 760603 UM_Target_ID MALATE 525 C00711 750196 UM_Target_ID MELATONIN 896 C01598 750363 UM_Target_ID MENAQUINONE 5280374 C00828 750661 UM_Target_ID METHIONINE 876 C01733 760569 UM_Target_ID METHYL BETA-D-GALACTOSIDE 94214 C03619 750821 UM_Target_ID METHYL INDOLE-3-ACETATE 74706 CA1231 750423 UM_Target_ID METHYL VANILLATE 19844 C06672 750327 UM_Target_ID MYO-INOSITOL 892 C00137 750178 UM_Target_ID MYRISTIC ACID 11005 C06424 750663 UM_Target_ID N-ACETYL-DL-GLUTAMIC ACID 185 CA1454 750827 UM_Target_ID N-ACETYL-DL-METHIONINE 6180 CA1210 750785 UM_Target_ID N-ACETYL-L-ASPARTIC ACID 65065 CA1200 750789 UM_Target_ID N-ACETYL-L-LEUCINE 70912 C02710 750384 UM_Target_ID N-ACETYL-L-PHENYLALANINE 74839 C03519 750377 UM_Target_ID N-ACETYLNEURAMINATE 439197 C00270 750213 UM_Target_ID N-ACETYLSEROTONIN 903 C00978 750407 UM_Target_ID N-ALPHA-ACETYL-L-LYSINE 192590 CA1219 750768 UM_Target_ID N-AMIDINO-L-ASPARTATE 439918 C03139 750810 UM_Target_ID N-BENZYLOXYCARBONYLGLYCINE 14349 C03710 750342 UM_Target_ID NERVONIC ACID 5281120 C08323 750705 UM_Target_ID N-FORMYLGLYCINE 75606 CA1268 750145 UM_Target_ID NONANOATE 8158 C01601 750637 UM_Target_ID NORADRENALINE 951 C00547 750269 UM_Target_ID N(PAI)-METHYL-L-HISTIDINE 64969 C01152 750456 UM_Target_ID OLEATE 445639 C00712 750647 UM_Target_ID OROTIDINE 5`-MONOPHOSPHATE 160617 C01103 750771 UM_Target_ID OXALATE 971 C00209 750155 UM_Target_ID PALMITIC ACID 985 C00249 750639 UM_Target_ID PALMITOLEIC ACID 445638 C08362 750708 UM_Target_ID PANTOTHENIC ACID 988 C00864 750140 UM_Target_ID P-BROMO-DL-PHENYLALANINE 85681 CA1463 750303 UM_Target_ID PENTANOATE 7991 C00803 750298 UM_Target_ID PENTITOL 827 CA1511 755928 UM_Target_ID PHENYLACETALDEHYDE 998 C00601 760602 UM_Target_ID PHENYLACETIC ACID 999 C07086 750619 UM_Target_ID PHENYLALANINE 994 C02057 750194 UM_Target_ID PHENYLPYRUVATE 997 C00166 750719 UM_Target_ID PHOSPHATE 1004 C00009 750174 UM_Target_ID PIPECOLATE 849 C00408 750793 UM_Target_ID PREGNENOLONE 8955 C01953 750686 UM_Target_ID PROGESTERONE 5994 C00410 750684 UM_Target_ID PROLINE 614 C16435 750192 UM_Target_ID PURINE C00465 750252 UM_Target_ID PYRIDINE-2,3-DICARBOXYLATE 1066 C03722 750462 UM_Target_ID PYRIDOXAL 1050 C00250 750627 UM_Target_ID PYRUVATE 1060 C00022 750414 UM_Target_ID RAFFINOSE 439242 C00492 760588 UM_Target_ID RETINOATE 444795 C00777 750652 UM_Target_ID RIBOFLAVIN 493570 C00255 759912 UM_Target_ID RIBOSE 5-PHOSPHATE 439167 C00117 750294 UM_Target_ID ROSMARINIC ACID 639655 C10489 750665 UM_Target_ID SALICYLAMIDE 5147 CA1193 750421 UM_Target_ID SALICYLIC ACID 338 CA1067 750610 UM_Target_ID S-CARBOXYMETHYL-L-CYSTEINE 193653 C03727 750143 UM_Target_ID (S)-DIHYDROOROTATE 648 C00337 750262 UM_Target_ID SELENOMETHIONINE 15103 C05335 750498 UM_Target_ID SERINE 617 C00716 750175 UM_Target_ID (S)-LACTATE 107689 C00186 750946 UM_Target_ID STEARATE 5281 C01530 750648 UM_Target_ID SUCCINATE 1110 C00042 750193 UM_Target_ID TAURINE 1123 C00245 750209 UM_Target_ID TESTOSTERONE 6013 C00535 750671 UM_Target_ID THYROTROPIN RELEASING HORMONE 638678 C03958 750474 UM_Target_ID THYROXINE 5819 C01829 750642 UM_Target_ID TRICOSANOIC ACID 17085 CA1269 750703 UM_Target_ID TRYPTOPHAN 53481655 C00806 750189 UM_Target_ID TRYPTOPHANAMIDE 439356 C00977 750310 UM_Target_ID URACIL 1174 C00106 760566 UM_Target_ID URATE 1175 C00366 750251 UM_Target_ID URSODIOL 127601 C07880 750658 UM_Target_ID XANTHINE 1188 C00385 750267 UM_Target_ID 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE CA1375 1-METHYLADENOSINE C02494 1-OLEOYL-RAC-GLYCEROL CA1373 10-HYDROXYDECANOATE C02774 12-HYDROXY-DODECANOIC ACID C08317 2,3-DIAMINOPROPIONIC ACID C03401 2,3-DIAMINOPROPIONIC ACID_2 C03401 2,4-DIHYDROXYPTERIDINE C03212 2,5-DIMETHYLPYRAZINE CA1233 2,6-DIHYDROXYPYRIDINE C03056 2,6-DIHYDROXYPYRIDINE_2 C03056 2-AMINO-2-DEOXYHEXOPYRANOSE CA1504 2-AMINO-2-DEOXYHEXOPYRANOSE_2 CA1504 2-AMINOPHENOL C01987 2-DEOXY-D-GLUCOSE C00586 2-HYDROXYPYRIDINE C02502 2-METHYLGLUTARIC ACID CA1107 2-QUINOLINECARBOXYLIC ACID C06325 2-QUINOLINECARBOXYLIC ACID_2 C06325 25-HYDROXYCHOLESTEROL C15519 2`-DEOXYADENOSINE 5`-DIPHOSPHATE C00206 2`-DEOXYADENOSINE 5`-MONOPHOSPHATE C00360 2`-DEOXYADENOSINE 5`-MONOPHOSPHATE_2 C00360 2`-DEOXYCYTIDINE C00881 2`-DEOXYCYTIDINE 5`-DIPHOSPHATE C00705 2`-DEOXYCYTIDINE 5`-DIPHOSPHATE_2 C00705 2`-DEOXYCYTIDINE 5`-MONOPHOSPHATE C00239 2`-DEOXYGUANOSINE C00330 2`-DEOXYGUANOSINE_2 C00330 2`-DEOXYGUANOSINE_3 C00330 2`-DEOXYGUANOSINE 5`-DIPHOSPHATE C00361 2`-DEOXYGUANOSINE 5`-MONOPHOSPHATE C00362 2`-DEOXYGUANOSINE 5`-MONOPHOSPHATE_2 C00362 3,3`,5-TRIIODO-L-THYRONINE C02465 3,3`,5-TRIIODO-L-THYRONINE_2 C02465 3,3`-DITHIODIVALINE CA1489 3,3`-DITHIODIVALINE_2 CA1489 3,4-DIHYDROXY-L-PHENYLALANINE C00355 3,4-DIHYDROXYPHENYL GLYCOL CA1222 3,4-DIHYDROXYPHENYLACETATE C01161 3,5-DIIODO-L-THYRONINE CE6369 3,5-DIIODO-L-TYROSINE C01060 3-(4-HYDROXYPHENYL)PYRUVATE C01179 3-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE CA1235 3-DEHYDROCARNITINE C02636 3-HYDROXY-DL-KYNURENINE C02794 3-HYDROXYBUTANOIC ACID C01089 3-METHOXYTYRAMINE C05587 3-METHYL-2-OXINDOLE CA1325 3-METHYLADENINE C00913 3-PHOSPHOGLYCERIC ACID C00597 3-UREIDOPROPIONIC ACID CA1202 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE CA1234 3`-CMP C05822 3`-DEPHOSPHO COA C00882 4-ACETAMIDOBUTANOATE C02946 4-ACETAMIDOBUTANOATE_2 C02946 4-AMINOBENZOYLGLUTAMIC ACID CA1491 4-GUANIDINOBUTANOIC ACID C01035 4-HYDROXY-3-METHOXYMANDELIC C05584 4-HYDROXY-3-METHOXYPHENYLGLYCOL CA1410 4-IMIDAZOLEACETIC ACID C02835 4-METHYL-2-OXOPENTANOATE C00233 4-METHYLCATECHOL C06730 4-NITROCATECHOL C02235 5-HYDROXY-L-TRYPTOPHAN C01017 5-HYDROXY-L-TRYPTOPHAN_2 C00643 5-HYDROXYMETHYLURACIL C03088 5-HYDROXYPENTANOIC ACID C02804 5-VALEROLACTONE C02240 5ALPHA-PREGNANE-3,20-DIONE C03681 5`-DEOXYADENOSINE C05198 5`-DEOXYADENOSINE_2 C05198 5`-METHYLTHIOADENOSINE C00170 6,7-DIHYDROBIOPTERIN C00268 6-HYDROXYDOPAMINE CA1404 7-AMINOCEPHALOSPORANIC ACID C07756 ACETOACETATE C00164 ADENINE C00147 ADENOSINE 2`,3`-CYCLIC MONOPHOSPHATE CA1486 ADENOSINE 3`,5`-CYCLIC MONOPHOSPHATE C00575 ADENOSINE 5`-MONOPHOSPHATE C00020 ADENOSINE 5`-TRIPHOSPHATE C00002 ADENOSINE DIPHOSPHATE CA1496 ADP-RIBOSE C00301 ADP-RIBOSE_2 C00301 ADPGLUCOSE C00498 ADPGLUCOSE_2 C00498 ALANINE C01401 ALLANTOIN C01551 ALPHA-TOCOPHEROL C02477 ALPHA-TOCOPHEROL_2 C02477 AMINOBUTANOIC ACID CA1498 AMINOHYDROXYBENZOIC ACID CA1514 ANILINE C00292 ANTHRANILATE C00108 ARG-VAL-TRP CA1890 ASCORBATE C00072 ASCORBATE_2 C00072 B-ALANYL-N(PAI)-METHYL-L-HISTIDINE C01262 BENZOIN C01408 BETAINE C00719 BIS(2-ETHYLHEXYL)PHTHALATE C03690 BIS(2-ETHYLHEXYL)PHTHALATE_2 C03690 BIS(2-ETHYLHEXYL)PHTHALATE_3 C03690 BISPHOSPHOGLYCERATE C01159 BISPHOSPHOGLYCERATE_2 C01159 BISPHOSPHOGLYCERATE_3 C01159 BIURET C06555 BOC-GLY-OH CA1201 BOC-LYS-OH CA1424 BOC-LYS-OH_2 CA1424 BOC-LYS-OH_3 CA1424 CAFFEIC ACID C01481 CAFFEINE C07481 CAFFEINE_2 C07481 CAPECITABINE C12650 CAPECITABINE_2 C12650 CAPECITABINE_3 C12650 CARNOSINE C00386 CHOLESTA-5,7-DIEN-3BETA-OL C01164 CHOLESTA-5,7-DIEN-3BETA-OL_2 C01164 CHOLESTEROL C00187 CHOLIC ACID C00695 CITRAMALATE C00815 CITRAMALATE_2 C00815 CORTISOL C00735 CORTISOL_2 C00735 CORTISOL_3 C00735 CORTISOL 21-ACETATE C02821 CORTISOL 21-ACETATE_2 C02821 CORTISONE C00762 CORTISONE_2 C00762 CORTISONE_3 C00762 CREATININE FROM COMPLEX C00791 CYCLOHEX-1-ENECARBOXYLIC ACID C12101 CYCLOHEXANE-1,3-DIONE C01066 CYCLOHEXANE-1,3-DIONE_2 C01066 CYCLOHEXYLAMINE C00571 CYS-GLY, OXIDIZED CA1248 CYSTAMINE CA1487 CYSTATHIONINE C00542 CYTIDINE 2`,3`-CYCLIC MONOPHOSPHATE (CCMP) C02354 CYTIDINE 2`,3`-CYCLIC MONOPHOSPHATE (CCMP)_2 C02354 CYTIDINE 5`-DIPHOSPHOCHOLINE C00307 CYTIDINE 5`-DIPHOSPHOCHOLINE_2 C00307 CYTIDINE 5`-MONOPHOSPHATE C00055 CYTIDINE 5`-MONOPHOSPHATE_2 C00055 CYTIDINE 5`-TRIPHOSPHATE C00063 CYTOSINE C00380 CYTOSINE_2 C00380 DEOXYCARNITINE CA1059 DEOXYCHOLATE C04483 DEOXYCHOLATE_2 C04483 DEOXYCORTICOSTERONE C14554 DEOXYCORTICOSTERONE_2 C14554 DEOXYCORTICOSTERONE_3 C14554 DEOXYURIDINE C00526 DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE (POSSIBLY) UP0002 DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE (PROBABLY) UP0013 DIACYL-GLYCEROPHOSPHOCHOLINE (C50H82NO8P PROBABLY) UP0027 DIACYL-PHOSPHATIDYLCHOLINE UP0012 DIACYLGLYCEROPHOSPHOGLYCEROL (POSSIBLY) UP0037 DIETHANOLAMINE C06772 DIETHYL AMINOMALONATE CA1488 DIHYDROFOLATE C00415 DIHYDROFOLATE_2 C00415 DIHYDROFOLATE_3 C00415 DIHYDROOROTATE C00337 DIHYDROOROTATE_2 C00337 DIHYDROOROTATE_3 C00337 DIHYDROOROTATE_4 C00337 DIMETHYL MALEATE CA1310 DIMETHYL MALEATE_2 CA1310 DIMETHYLBENZIMIDAZOLE C03114 DIMETHYLBENZIMIDAZOLE_2 C03114 DIOLEOYLPHOSPHATIDYLCHOLINE Z02138 DOPAMINE C03758 ENKEPHALINE, (D-ALA)2-LEU CA1037 EPINEPHRINE C00788 ERYTHRITOL C00503 ESTRADIOL 17 ALPHA C02537 ETHANOLAMINE C00189 ETHYL 3-INDOLE ACETATE CA1213 ETHYL 3-INDOLE ACETATE_2 CA1213 ETHYL 4-OXOCYCLOHEXANECARBOXYLATE CA1342 ETHYL 4-OXOCYCLOHEXANECARBOXYLATE_2 CA1342 FLAVIN ADENINE DINUCLEOTIDE C00016 FOLIC ACID C00504 FRUCTOSE 1,6-BIPHOSPHATE C00354 FRUCTOSE 1,6-BIPHOSPHATE_2 C00354 GAMMA-BUTYROLACTONE CA1420 GLUCARIC/GULARIC/SACCHARIC ACID C00818 GLUCONIC ACID C00257 GLUCOSAMINATE C03752 GLUCOSAMINE 6-PHOSPHATE C00352 GLUTATHIONE C00127 GLUTATHIONE_2 C00051 GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL CA1402 GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL_2 CA1402 GLYCEROL PHOSPHATE CA1512 GLYCEROL PHOSPHATE_2 CA1512 GLYCINE C00037 GLYCINE_2 C00037 GLYCOLITHOCHOLIC ACID ETHYL ESTER CA1349 GLYCOLITHOCHOLIC ACID ETHYL ESTER_2 CA1349 GLYCOLITHOCHOLIC ACID ETHYL ESTER_3 CA1349 GUANINE C00242 GUANOSINE 5`-DIPHOSPHATE C00035 GULONO-1,4-LACTONE C05410 HEXITOL CA1510 HEXOSE C01381 HISTIDINOL C00860 HISTIDINOL_2 C00860 HOMOCYSTEINE THIOLACTONE CA1198 HOMOCYSTINE C01817 HOMOGENTISATE C00544 HOMOGENTISATE_2 C00544 HOMOSERINE C00263 HYDROQUINONE C00530 HYDROXYBENZOIC ACID CA1517 HYDROXYBENZOIC ACID_2 CA1517 HYDROXYPHENYLACETIC / MANDELIC ACID CA1513 HYPOXANTHINE C00262 HYPOXANTHINE_2 C00262 INDOLE-3-ACETAMIDE C02693 INDOLE-3-ACETAMIDE_2 C02693 INDOLE-3-ETHANOL C00955 INDOXYL C05658 INOSINE 5`-DIPHOSPHATE C00104 INOSINE 5`-MONOPHOSPHATE C00130 ISOCITRIC ACID C00311 KYNURENIC ACID C01717 LEUCENOL C04771 LEUCINE C16439 LL-2,6-DIAMINOHEPTANEDIOATE C00666 LUMICHROME C01727 LUMICHROME_2 C01727 LYSINE C16440 MALTOSE C00208 MANNOSE-6-PHOSPHATE C00275 MANNOSE-6-PHOSPHATE_2 C00275 METHIONINE SULFOXIMINE C03510 METHYL ACETOACETATE CA1265 METHYL JASMONATE C11512 METHYL JASMONATE_2 C11512 METHYL PARABEN CA1357 MEVALOLACTONE CA1091 MONO-METHYL GLUTARATE CA1015 N,N,N-TRIMETHYLLYSINE C03793 N,N-DIMETHYL-1,4-PHENYLENEDIAMINE C04203 N-ACETYL-D-GALACTOSAMINE C01132 N-ACETYL-D-HEXOSAMINE CA1500 N-ACETYL-D-TRYPTOPHAN C03137 N-ACETYL-L-ALANINE CE1554 N-ACETYL-L-CYSTEINE CE1310 N-ACETYL-L-CYSTEINE_2 CE1310 N-ACETYLPUTRESCINE C02714 N-ALPHA-ACETYL-L-ASPARAGINE CA1214 N-ALPHA-ACETYL-L-ASPARAGINE_2 CA1214 N-CYCLOHEXYLFORMAMIDE C11519 N-CYCLOHEXYLFORMAMIDE_2 C11519 N-CYCLOHEXYLSULFAMIC ACID CA1328 N-CYCLOHEXYLSULFAMIC ACID_2 CA1328 N-ETHYLMALEIMIDE C02441 N-METHYLANILINE C02299 N-NITROSODIETHANOLAMINE CA1477 N-NITROSODIETHANOLAMINE_2 CA1477 N-OLEOYLGLYCINE CA1254 N-OLEOYLGLYCINE_2 CA1254 N1-ACETYLSPERMINE C02567 N6-(DELTA2-ISOPENTENYL)-ADENINE C04083 N6-(DELTA2-ISOPENTENYL)-ADENINE_2 C04083 N6-(DELTA2-ISOPENTENYL)-ADENINE_3 C04083 NICOTINAMIDE C00153 NICOTINAMIDE ADENINE DINUCLEOTIDE C00003 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE C04423 NICOTINAMIDE MONONUCLEOTIDE C00455 NICOTINAMIDE MONONUCLEOTIDE_2 C00455 NICOTINAMIDE MONONUCLEOTIDE_3 C00455 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE C13051 NORMETANEPHRINE CA1379 O-ACETYL-L-CARNITINE C02571 O-ACETYL-L-CARNITINE_2 C02571 O-PHOSPHO-DL-SERINE CA1209 O-PHOSPHO-DL-SERINE_2 CA1209 O-SUCCINYL-L-HOMOSERINE C01118 OCTOPAMINE C04227 OLEAMIDE CA1223 OLEAMIDE_2 CA1223 OLEAMIDE_3 CA1223 OPHTHALMIC ACID CA1475 ORNITHINE C01602 ORNITHINE_2 C01602 OROTATE C00295 OXOMALONATE C00830 PANTOLACTONE C01012 PANTOLACTONE_2 C01012 PARAOXON-METHYL CA1476 PENICILLAMINE C07418 PENTOPYRANOSE CA1493 PHENETHYLAMINE C05332 PHENYLETHANOLAMINE C02735 PHENYLHYDRAZINE C02304 PHOSPHOCREATINE C02305 PHOSPHOGLYCERIC ACID CA1497 PHOSPHONOACETATE C05682 PHOSPHONOACETATE_2 C05682 PHTHALATE C01606 PIPECOLIC ACID C00408 POSSIBLE L-LEUCYL-L-LEUCINE U03237 PROMETRYN CA1277 PROMETRYN_2 CA1277 PTERIN C00715 PTERIN_2 C00715 PUTRESCINE C00134 PYRIDINE CARBOXYLIC ACID CA1509 PYRIDOXAMINE C00534 PYRIDOXINE C00314 QUINATE C00296 QUINATE_2 C00296 QUINATE_3 C00296 QUINOLIN-2-OL C06338 QUINOLIN-2-OL_2 C06338 RETINAL C00376 RETINAL_2 C00376 RETINOL C00473 RIBULOSE 1,5-BISPHOSPHATE C01182 S-ADENOSYL METHIONINE C00019 S-ADENOSYL-L-HOMOCYSTEINE C00021 S-CARBOXYMETHYL-CYSTEINE C03727 S-HEXYL-GLUTATHIONE C02886 S-HEXYL-GLUTATHIONE_2 C02886 SALSOLINOL C09642 SALSOLINOL_2 C09642 SEROTONIN C00780 SHIKIMATE C00493 SN-GLYCERO-3-PHOSPHOCHOLINE C00670 SPERMIDINE C00315 SPERMINE C00750 SPHINGANINE C00836 SPHINGOMYELIN C00550 SPHINGOMYELIN (CATION) C00550 SQUALENE C00751 STACHYOSE C01613 SUBERIC ACID C08278 THEOPHYLLINE C07130 THIAMINE MONOPHOSPHATE C01081 THIAMINE MONOPHOSPHATE_2 C01081 THIAMINE PYROPHOSPHATE C00068 THIOPURINE S-METHYLETHER C03542 THIOPURINE S-METHYLETHER_2 C03542 THYMIDINE C00214 THYMIDINE-5`-DIPHOSPHO-GLUCOSE C00842 THYMINE C00178 TRANS-CYCLOHEXANE-1,2-DIOL C03739 TRIGONELLINE C01004 TRIGONELLINE_2 C01004 TRIMETHYLAMINE C00565 TRYPTAMINE C00398 TYROSINE C01536 URDINE 5`-DIPHOSPHO-N-ACETYLGALACTOSAMINE CA1401 UREA C00086 UREA_2 C00086 URIDINE C00299 URIDINE_2 C00299 URIDINE_3 C00299 URIDINE 5`-DIPHOSPHATE C00015 URIDINE-5-MONOPHOSPHATE C00105 UROCANATE C00785 VALINE C16436 VALINE_2 C16436 VITAMIN D2 C05441 VITAMIN D2_2 C05441 VITAMIN D3 C05443 VITAMIN D3_2 C05443 XANTHOSINE C01762 XANTHOSINE 5`-MONOPHOSPHATE C00655 METABOLITES_END #END