#METABOLOMICS WORKBENCH escoville_20170829_063021 DATATRACK_ID:1228 STUDY_ID:ST000899 ANALYSIS_ID:AN001465 PROJECT_ID:PR000625 VERSION 1 CREATED_ON November 14, 2017, 11:11 am #PROJECT PR:PROJECT_TITLE Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn PR:PROJECT_TITLE Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic PR:PROJECT_TITLE Profiling PR:PROJECT_SUMMARY Non-invasive biomarkers are needed in inflammatory bowel disease (IBD) to help PR:PROJECT_SUMMARY define disease activity and identify underlying pathogenic mechanisms. We PR:PROJECT_SUMMARY hypothesized that serum metabolomics, which produces unique metabolite profiles, PR:PROJECT_SUMMARY can aid in this search. The aim of this study was to characterize serum PR:PROJECT_SUMMARY metabolomic profiles in patients with IBD, and to assess for differences between PR:PROJECT_SUMMARY patients with ulcerative colitis (UC), Crohn disease (CD), and non-IBD subjects. PR:PROJECT_SUMMARY Serum samples from 20 UC, 20 CD, and 20 non-IBD control subjects were obtained PR:PROJECT_SUMMARY along with patient characteristics, including medication use and clinical PR:PROJECT_SUMMARY disease activity. Non-targeted metabolomic profiling was performed using PR:PROJECT_SUMMARY ultra-high performance liquid chromatography/mass spectrometry (UPLC-MS/MS) PR:PROJECT_SUMMARY optimized for basic or acidic species and hydrophilic interaction liquid PR:PROJECT_SUMMARY chromatography (HILIC/UPLC-MS/MS). PR:INSTITUTE Vanderbilt University Medical Center PR:LAST_NAME Scoville PR:FIRST_NAME Elizabeth PR:ADDRESS 1030C MRB IV, 2215 Garland Avenue, Nashville, TN, 37232, USA PR:EMAIL elizabeth.a.scoville@vanderbilt.edu PR:PHONE 615-322-5200 #STUDY ST:STUDY_TITLE Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn ST:STUDY_TITLE Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic ST:STUDY_TITLE Profiling ST:STUDY_SUMMARY Non-invasive biomarkers are needed in inflammatory bowel disease (IBD) to help ST:STUDY_SUMMARY define disease activity and identify underlying pathogenic mechanisms. We ST:STUDY_SUMMARY hypothesized that serum metabolomics, which produces unique metabolite profiles, ST:STUDY_SUMMARY can aid in this search. The aim of this study was to characterize serum ST:STUDY_SUMMARY metabolomic profiles in patients with IBD, and to assess for differences between ST:STUDY_SUMMARY patients with ulcerative colitis (UC), Crohn disease (CD), and non-IBD subjects. ST:STUDY_SUMMARY Serum samples from 20 UC, 20 CD, and 20 non-IBD control subjects were obtained ST:STUDY_SUMMARY along with patient characteristics, including medication use and clinical ST:STUDY_SUMMARY disease activity. Non-targeted metabolomic profiling was performed using ST:STUDY_SUMMARY ultra-high performance liquid chromatography/mass spectrometry (UPLC-MS/MS) ST:STUDY_SUMMARY optimized for basic or acidic species and hydrophilic interaction liquid ST:STUDY_SUMMARY chromatography (HILIC/UPLC-MS/MS). ST:INSTITUTE Vanderbilt University Medical Center ST:LAST_NAME Elizabeth ST:FIRST_NAME Scoville ST:ADDRESS 1030C MRB IV, 2215 Garland Avenue, Nashville, TN, 37232, USA ST:EMAIL elizabeth.a.scoville@vanderbilt.edu ST:PHONE 615-322-5200 #SUBJECT SU:SUBJECT_TYPE Human serum SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 4 Type:Control SUBJECT_SAMPLE_FACTORS - 22 Type:Control SUBJECT_SAMPLE_FACTORS - 25 Type:Control SUBJECT_SAMPLE_FACTORS - 27 Type:Control SUBJECT_SAMPLE_FACTORS - 43 Type:Control SUBJECT_SAMPLE_FACTORS - 49 Type:Control SUBJECT_SAMPLE_FACTORS - 50 Type:Control SUBJECT_SAMPLE_FACTORS - 51 Type:Control SUBJECT_SAMPLE_FACTORS - 52 Type:Control SUBJECT_SAMPLE_FACTORS - 54 Type:Control SUBJECT_SAMPLE_FACTORS - 59 Type:Control SUBJECT_SAMPLE_FACTORS - 67 Type:Control SUBJECT_SAMPLE_FACTORS - 69 Type:Control SUBJECT_SAMPLE_FACTORS - 73 Type:Control SUBJECT_SAMPLE_FACTORS - 75 Type:Control SUBJECT_SAMPLE_FACTORS - 76 Type:Control SUBJECT_SAMPLE_FACTORS - 79 Type:Control SUBJECT_SAMPLE_FACTORS - 86 Type:Control SUBJECT_SAMPLE_FACTORS - 121 Type:Control SUBJECT_SAMPLE_FACTORS - 144 Type:Control SUBJECT_SAMPLE_FACTORS - 12 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 18 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 35 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 48 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 56 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 63 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 68 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 71 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 77 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 80 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 88 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 90 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 91 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 125 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 130 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 143 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 157 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 168 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 194 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 197 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 303 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 304 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 305 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 306 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 309 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 310 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 313 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 318 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 321 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 324 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 327 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 329 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 330 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 333 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 335 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 337 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 341 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 342 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 345 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 347 Type:Crohn disease #COLLECTION CO:COLLECTION_SUMMARY Patients with confirmed UC (n = 20) were recruited from either the outpatient CO:COLLECTION_SUMMARY endoscopy unit or IBD clinic at Vanderbilt University Medical Center. Patients CO:COLLECTION_SUMMARY with confirmed CD (n = 20) were recruited from the IBD clinic at Vanderbilt CO:COLLECTION_SUMMARY University Medical Center. IBD diagnosis was determined by accepted clinical and CO:COLLECTION_SUMMARY histologic criteria by an IBD specialist. Non-IBD control subjects (n = 20) were CO:COLLECTION_SUMMARY recruited from patients undergoing colonoscopy for colorectal cancer screening CO:COLLECTION_SUMMARY or other non-IBD related indications. Individuals who were pregnant, had known CO:COLLECTION_SUMMARY coagulopathy or bleeding disorders, known renal or hepatic impairment, prior CO:COLLECTION_SUMMARY organ transplant, or were unable to give informed consent were excluded. Blood CO:COLLECTION_SUMMARY was collected in a vacutainer without additives and allowed to clot. The sample CO:COLLECTION_SUMMARY was centrifuged within an hour of collection and serum was aliquoted. Serum CO:COLLECTION_SUMMARY samples were snap frozen with dry ice and then stored at –80°C. #TREATMENT TR:TREATMENT_SUMMARY Individuals were categorized as either having Crohn disease, Ulcerative colitis, TR:TREATMENT_SUMMARY or as non-IBD controls by accepted clinical and histologic criteria by an IBD TR:TREATMENT_SUMMARY specialist. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY : All samples were maintained at -80oC until processed. Samples were prepared SP:SAMPLEPREP_SUMMARY using the automated MicroLab STAR® system from Hamilton Company. Several SP:SAMPLEPREP_SUMMARY recovery standards were added prior to the first step in the extraction process SP:SAMPLEPREP_SUMMARY for QC purposes. To remove protein, dissociate small molecules bound to protein SP:SAMPLEPREP_SUMMARY or trapped in the precipitated protein matrix, and to recover chemically diverse SP:SAMPLEPREP_SUMMARY metabolites, proteins were precipitated with methanol under vigorous shaking for SP:SAMPLEPREP_SUMMARY 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting SP:SAMPLEPREP_SUMMARY extract was divided into five fractions: two for analysis by two separate SP:SAMPLEPREP_SUMMARY reverse phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray SP:SAMPLEPREP_SUMMARY ionization (ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, SP:SAMPLEPREP_SUMMARY one for analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and one sample SP:SAMPLEPREP_SUMMARY was reserved for backup. Samples were placed briefly on a TurboVap® (Zymark) to SP:SAMPLEPREP_SUMMARY remove the organic solvent. The sample extracts were stored overnight under SP:SAMPLEPREP_SUMMARY nitrogen before preparation for analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME SupplementalMaterial1.docx #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The 4th aliquot was analyzed via negative ionization following elution from a CH:CHROMATOGRAPHY_SUMMARY HILIC column (Waters UPLC BEH Amide 2.1x150 mm, 1.7 µm) using a gradient CH:CHROMATOGRAPHY_SUMMARY consisting of water and acetonitrile with 10mM ammonium formate, pH 10.8. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Waters ACQUITY ultra-performance liquid chromatography (UPLC) Thermo Scientific MS:MS_COMMENTS Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated MS:MS_COMMENTS electrospray ionization (HESI-II) source and Orbitrap mass analyzer operated at MS:MS_COMMENTS 35,000 mass resolution MS:RESOLUTION_SETTING 35,000 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS raw area counts MS_METABOLITE_DATA_START Samples 4 22 25 27 43 49 50 51 52 54 59 67 69 73 75 76 79 86 121 144 12 18 35 48 56 63 68 71 77 80 88 90 91 125 130 143 157 168 194 197 303 304 305 306 309 310 313 318 321 324 327 329 330 333 335 337 341 342 345 347 Factors Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease 1-arachidonoyl-GPA (20:4) 121424.00 531935.00 540621.00 1862824.00 592694.00 895619.00 1162775.00 250103.00 334601.00 878863.00 926589.00 1884892.00 794521.00 772851.00 808058.00 1138699.00 456237.00 204637.00 664100.00 662506.00 1230506.00 218584.00 213499.00 660693.00 374559.00 5289593.00 298937.00 624904.00 270910.00 207499.00 224244.00 929760.00 468284.00 195737.00 670656.00 373301.00 675063.00 172893.00 243990.00 327764.00 1563526.00 1243239.00 754058.00 248286.00 84449.00 545131.00 143061.00 708320.00 912528.00 468375.00 391640.00 961429.00 414363.00 538919.00 2886573.00 258269.00 164117.00 1801914.00 1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4) 1023620.00 2677126.00 1454886.00 1349251.00 740391.00 908145.00 1337980.00 1199981.00 2439704.00 1342390.00 1178159.00 664937.00 1552315.00 1062921.00 968296.00 1642452.00 1631016.00 1031494.00 821760.00 2585564.00 1124666.00 865747.00 1085656.00 1269767.00 721581.00 972977.00 1141002.00 1650583.00 2051480.00 688047.00 1726816.00 752426.00 1028427.00 749969.00 779050.00 3272695.00 1215502.00 1462383.00 1149709.00 675442.00 2206454.00 1114764.00 664697.00 2651912.00 1400373.00 1459035.00 1873865.00 1893283.00 2175448.00 688656.00 825623.00 1091649.00 2330210.00 2013580.00 920785.00 1740582.00 690773.00 603048.00 611549.00 1131962.00 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) 1390138.00 2400588.00 1778513.00 1827643.00 959679.00 1617699.00 1920896.00 1832300.00 3337594.00 1285865.00 1782934.00 342941.00 1609320.00 1988060.00 2480931.00 1710721.00 1409864.00 1301083.00 1177850.00 1952973.00 1655061.00 1256800.00 958642.00 1813467.00 1056901.00 1509904.00 1862792.00 1682709.00 1819345.00 646996.00 1273109.00 924677.00 1394032.00 1083062.00 1345562.00 2491326.00 2367911.00 1795393.00 1656200.00 1062841.00 3022537.00 2644607.00 1345248.00 2761790.00 1329467.00 1319728.00 2336862.00 3204487.00 1992998.00 953438.00 1081332.00 1313073.00 2030291.00 2575383.00 1443739.00 2362725.00 929430.00 924704.00 1018756.00 1612952.00 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* 751774.00 950550.00 1117290.00 1728336.00 770011.00 1493990.00 1537822.00 1200373.00 1422247.00 640047.00 797374.00 1037552.00 2039916.00 2156275.00 924173.00 921684.00 831886.00 735657.00 1205053.00 1148303.00 734043.00 400584.00 1609794.00 673511.00 821793.00 803999.00 1055802.00 1201839.00 478649.00 1307508.00 605558.00 881555.00 572530.00 870976.00 1164343.00 1378620.00 2304211.00 983443.00 570474.00 2092075.00 1526420.00 1183219.00 2178415.00 1272855.00 1219433.00 1208767.00 1970363.00 2447751.00 758304.00 931235.00 1503479.00 2654549.00 2000842.00 983837.00 1928054.00 714476.00 671016.00 588089.00 1327532.00 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) 17343188.00 15904833.00 14453735.00 10177898.00 9830472.00 9668110.00 14449009.00 13130940.00 15015443.00 9778941.00 12752732.00 13602757.00 11646574.00 16388441.00 7148781.00 18091872.00 18363106.00 9324920.00 8922443.00 18682432.00 10012877.00 12734469.00 8820050.00 8976582.00 7159937.00 9877559.00 7723365.00 12782275.00 13411976.00 8052264.00 16904114.00 7610380.00 8860567.00 8021870.00 10034630.00 10513040.00 10052596.00 11295905.00 9980690.00 14246624.00 12416649.00 8210583.00 5935319.00 11505951.00 11053646.00 9050939.00 10385153.00 11185547.00 18583036.00 7448029.00 5993882.00 5914092.00 15507385.00 9150355.00 8861822.00 10381148.00 6335305.00 4404620.00 9475884.00 8674461.00 1-stearoyl-2-linoleoyl-GPI (18:0/18:2) 4091485.00 3771407.00 4288121.00 4004376.00 3128399.00 4331331.00 4671726.00 5203245.00 6106014.00 2591341.00 5319784.00 1481293.00 2631488.00 7285335.00 5844282.00 4523189.00 3629241.00 2799582.00 2287029.00 5106103.00 3764042.00 4593665.00 2036333.00 4084314.00 2823970.00 3826785.00 3316666.00 3282403.00 2834118.00 1694633.00 2907432.00 2516200.00 4537124.00 2494330.00 3729595.00 3417033.00 5347127.00 4555523.00 3800363.00 4666094.00 5112465.00 5787564.00 3517755.00 4847303.00 3136859.00 3685520.00 4676394.00 6438135.00 4594195.00 2110712.00 2192707.00 2538856.00 4007519.00 4200970.00 4222021.00 4445511.00 2813974.00 2655520.00 2838830.00 3281153.00 2,3-dihydroxyisovalerate 228420.00 4325459.00 1508643.00 185427.00 646866.00 233480.00 347381.00 114850.00 159859.00 208327.00 288296.00 356124.00 178785.00 395367.00 209378.00 490959.00 267530.00 254574.00 122882.00 19817952.00 205983.00 109112.00 282136.00 719874.00 293853.00 853003.00 1113603.00 588894.00 1600507.00 17026348.00 293870.00 784033.00 1131402.00 792927.00 371453.00 1086507.00 1006612.00 5516106.00 356387.00 241806.00 237722.00 123822.00 769325.00 3463076.00 701655.00 377381.00 2-hydroxybutyrate/2-hydroxyisobutyrate 271780896.00 123497144.00 289820544.00 145923440.00 215307872.00 77722552.00 259414160.00 400050560.00 239616640.00 91735720.00 474610144.00 326494816.00 163454368.00 278595040.00 127285240.00 218558912.00 447477696.00 131207232.00 200089616.00 100564576.00 247797152.00 382015616.00 165357280.00 92691408.00 98663424.00 253885232.00 258349104.00 248966112.00 181843328.00 133860592.00 202711232.00 158003248.00 103363296.00 53206576.00 311194720.00 50923164.00 141597952.00 141311312.00 88430320.00 143223232.00 179420480.00 84240472.00 140818384.00 48559096.00 140329696.00 44607532.00 75557680.00 29238488.00 170702448.00 29609594.00 44064784.00 25595350.00 108525672.00 35500448.00 80903808.00 134509184.00 150562960.00 120126352.00 90710048.00 85289408.00 2-hydroxyglutarate 54867888.00 41355944.00 55957232.00 45827880.00 41865896.00 36132268.00 59608104.00 82920904.00 88070208.00 36891900.00 68558248.00 33886000.00 40943724.00 51025724.00 87764936.00 40983884.00 35978620.00 29811244.00 68088472.00 47483648.00 36543720.00 33117032.00 57305296.00 45666136.00 29315696.00 63549432.00 65052692.00 93649640.00 30165748.00 30341120.00 143454496.00 28049784.00 27629614.00 22648700.00 41961596.00 23700320.00 40236116.00 30249298.00 22165228.00 51477840.00 58343056.00 53399448.00 66017784.00 61045552.00 29412688.00 24061852.00 95797496.00 33728484.00 44972140.00 20465096.00 19973196.00 23145966.00 53773908.00 34197376.00 27160490.00 25263132.00 31428920.00 22394882.00 39998928.00 48681684.00 2-isopropylmalate 3602146.00 987898.00 2466402.00 963092.00 2243630.00 2055925.00 3606979.00 1352170.00 3462379.00 933681.00 2198857.00 1999311.00 833056.00 2075606.00 811384.00 1848191.00 1077607.00 92761.00 3545005.00 1088577.00 1944465.00 3622562.00 3298926.00 1217531.00 754065.00 2827448.00 1046391.00 664188.00 540377.00 1550856.00 1824429.00 1327410.00 713540.00 1724641.00 1462529.00 1981810.00 1748127.00 1276006.00 1689980.00 833984.00 4598583.00 1177281.00 823051.00 412357.00 564846.00 1189931.00 670722.00 789600.00 824213.00 892593.00 312790.00 1190857.00 458366.00 3-hydroxy-2-ethylpropionate 4390881.00 3678665.00 4824193.00 6038260.00 6053483.00 5172829.00 5914558.00 10306903.00 5048985.00 3256253.00 8316786.00 5291540.00 5418643.00 4219359.00 4833492.00 4732236.00 5058655.00 4267346.00 5176894.00 3543676.00 4383439.00 8849057.00 6247912.00 3440974.00 6133823.00 8272363.00 4006414.00 4826048.00 3657902.00 4997100.00 4911730.00 3908607.00 3705796.00 3062390.00 6217960.00 2582708.00 3256972.00 3672754.00 4438687.00 2668169.00 5989414.00 3389510.00 2065067.00 6914382.00 3821808.00 1840268.00 2988489.00 2303061.00 6150677.00 1275861.00 3558450.00 1577182.00 3828580.00 1432438.00 2256524.00 2972614.00 3750911.00 4877130.00 4651931.00 3651150.00 3-hydroxy-3-methylglutarate 8482827.00 13546928.00 11743026.00 11097101.00 13655706.00 12250101.00 13121430.00 24296260.00 9541321.00 7227590.00 11178954.00 9826285.00 9589270.00 15145852.00 6977613.00 8128678.00 8964413.00 12419035.00 15778725.00 11472785.00 12726626.00 13240464.00 11049767.00 8233466.00 8007705.00 15116987.00 11069663.00 14535242.00 8231089.00 6747461.00 13036632.00 5649979.00 8320309.00 6127753.00 7428412.00 8089439.00 7877970.00 8766387.00 5948514.00 9370783.00 5597921.00 5738844.00 8466929.00 13595223.00 5174934.00 6064319.00 20682650.00 8953602.00 4857820.00 5426047.00 7648026.00 5787480.00 6103079.00 7046804.00 5349207.00 5391437.00 9268873.00 7270738.00 5501594.00 5939026.00 3-hydroxybutyrate (BHBA) 1197031808.00 223929152.00 862082112.00 669805568.00 178808736.00 815867264.00 830928960.00 2331690752.00 304169376.00 203384512.00 993417152.00 123427560.00 114647624.00 1836141824.00 202323440.00 444526816.00 509611488.00 84201816.00 90145984.00 414932160.00 2181689856.00 4041177088.00 976431424.00 378704160.00 238515680.00 2592641792.00 1293203072.00 1324534272.00 110876336.00 587203904.00 420184480.00 320251104.00 333714048.00 140406800.00 590139520.00 194665456.00 169966560.00 286482176.00 1027953408.00 244265376.00 98621496.00 26295784.00 143186688.00 16051833.00 32184406.00 11542671.00 15291458.00 26391082.00 32770616.00 18539868.00 14710804.00 4879290.00 28073236.00 11071620.00 196115552.00 101924080.00 113371040.00 188989776.00 37411172.00 13013421.00 3-hydroxyisobutyrate 44670808.00 36772208.00 53170432.00 5551488.00 29247880.00 36247584.00 36437680.00 55486736.00 73477568.00 29818568.00 28875160.00 19865058.00 51358092.00 40410192.00 15569394.00 31177652.00 25614762.00 12908870.00 10332730.00 7053750.00 22418954.00 4714270.00 10630494.00 14307012.00 23555120.00 9284885.00 10561697.00 5193881.00 17075720.00 6156482.00 29150128.00 7941282.00 36972232.00 15269550.00 17488386.00 3-methylglutaconate 1894584.00 3263550.00 3769625.00 4748012.00 5537801.00 11703619.00 3531150.00 4736936.00 4091144.00 1993888.00 3067662.00 3142259.00 2038578.00 6422260.00 1985652.00 4045425.00 3235263.00 3695028.00 4846803.00 1844257.00 3909453.00 4460712.00 3520875.00 5082497.00 1835885.00 2444521.00 4675142.00 1424385.00 2993370.00 1387949.00 8318531.00 943979.00 937035.00 1374380.00 1902468.00 1658594.00 2118203.00 1849676.00 2900792.00 1570549.00 2362949.00 2416848.00 1133038.00 1883239.00 3242024.00 1578050.00 5560006.00 2124038.00 2700050.00 939005.00 1305852.00 1527459.00 1672988.00 2585281.00 1702676.00 1109638.00 2550213.00 1668485.00 2105839.00 1479902.00 5-acetylamino-6-amino-3-methyluracil 1867035.00 978264.00 5771533.00 828142.00 25867508.00 455707.00 6172649.00 6325969.00 3909574.00 6441893.00 3906297.00 4534562.00 4024047.00 3524064.00 796676.00 521588.00 5188637.00 3712954.00 2544156.00 1769323.00 203565.00 3565301.00 166103.00 10266863.00 225381.00 1584469.00 201341.00 252229.00 544636.00 3833073.00 9945869.00 278520.00 4770976.00 9994113.00 3005812.00 7932909.00 1638633.00 2317436.00 484606.00 2371760.00 7331744.00 2602988.00 242394.00 231695.00 4723300.00 970416.00 11802596.00 2835622.00 3868189.00 6721250.00 605122.00 717529.00 5625922.00 5-acetylamino-6-formylamino-3-methyluracil 680128.00 2307104.00 524513.00 292598.00 172840.00 908868.00 367569.00 238136.00 299485.00 408157.00 547983.00 445743.00 249763.00 128253.00 567760.00 294948.00 526325.00 1171779.00 308043.00 872060.00 434841.00 395718.00 192189.00 251583.00 1085550.00 191735.00 568443.00 495813.00 alanine 3104105.00 4042656.00 4386280.00 1603242.00 3266615.00 1380365.00 4864890.00 3035493.00 3609207.00 2834055.00 4962005.00 5824126.00 4600352.00 2789680.00 3321971.00 5466796.00 5100928.00 3138764.00 5772918.00 4247548.00 2764579.00 2400027.00 3062440.00 2484140.00 4635170.00 3302140.00 2580225.00 4600426.00 4971662.00 2132985.00 5022790.00 2717453.00 2267401.00 2502599.00 2945898.00 3218094.00 4196682.00 2630160.00 2102161.00 4175471.00 4238323.00 7596669.00 1904879.00 3687242.00 4523533.00 2723927.00 2734096.00 2182703.00 6153198.00 1916102.00 2533479.00 2760740.00 4404348.00 3688109.00 2316078.00 4139792.00 6642356.00 2238038.00 4875124.00 3334566.00 allantoin 8335730.00 4233379.00 7638362.00 4038238.00 5904224.00 3994272.00 5794004.00 17605624.00 5221016.00 3821272.00 7299849.00 4560579.00 8910580.00 10254612.00 8575121.00 4094863.00 6129706.00 5195407.00 8764283.00 3821652.00 10102360.00 4139180.00 6114811.00 3131285.00 6017051.00 4000951.00 6975840.00 7412319.00 8331574.00 5138563.00 11635187.00 12667379.00 5418561.00 3064512.00 5477626.00 11170807.00 3470196.00 4087755.00 5533682.00 4714333.00 4258303.00 5609998.00 5977278.00 6651864.00 8182657.00 2436220.00 12393598.00 8455066.00 5897124.00 2642146.00 4854285.00 7950019.00 3453604.00 4653765.00 7406829.00 3062387.00 4105268.00 4267318.00 4507302.00 6246465.00 alpha-ketoglutarate 48894432.00 80690640.00 80118952.00 63433284.00 58658520.00 57357396.00 82406728.00 94153520.00 94494376.00 51989328.00 109856464.00 71768256.00 73314896.00 74672064.00 42323800.00 50601940.00 70254960.00 72441984.00 103071608.00 61285604.00 101274448.00 58957480.00 58095252.00 59513988.00 64943448.00 74875952.00 69035768.00 96586464.00 44632608.00 41656872.00 103876800.00 52308924.00 46103400.00 31970470.00 54188612.00 39569992.00 76792488.00 46144680.00 49470728.00 90899328.00 77931184.00 71283536.00 47898008.00 34442832.00 27253416.00 31508586.00 54279464.00 24144092.00 64550456.00 18878244.00 26703650.00 32425756.00 75785056.00 31198966.00 39311196.00 42608848.00 39189836.00 37580600.00 47960872.00 43392864.00 arabitol/xylitol 2092436.00 2205967.00 2636511.00 2505219.00 2563162.00 1754928.00 3074640.00 2894756.00 2615953.00 1595762.00 2054990.00 3524215.00 2366339.00 1320683.00 1966880.00 1995230.00 2409747.00 2688487.00 2474211.00 2278730.00 2115726.00 1523632.00 2745808.00 1425045.00 2320848.00 3666067.00 2404535.00 2801098.00 2741105.00 1519950.00 2547504.00 1475034.00 2340253.00 1497509.00 1730420.00 1955762.00 2022297.00 1681109.00 2712331.00 2451190.00 1704686.00 1931933.00 1473629.00 1371168.00 2028622.00 1293454.00 3108135.00 1962286.00 2395442.00 1124300.00 1681798.00 2010089.00 1391818.00 1854085.00 1743379.00 1208533.00 2325810.00 1589822.00 2121768.00 1731994.00 arabonate/xylonate 11738409.00 10102042.00 14065191.00 17007816.00 19280462.00 11558647.00 17032352.00 17060934.00 11016271.00 6658629.00 14523757.00 19817892.00 9730500.00 10745462.00 12570642.00 15129677.00 11514805.00 16340601.00 14633205.00 13929732.00 16321284.00 14974556.00 14180224.00 9495813.00 15614891.00 17302716.00 11696546.00 11336041.00 17110684.00 9708593.00 19902534.00 10431926.00 14342568.00 12225880.00 11399805.00 13348004.00 10286223.00 12786008.00 13609595.00 16530655.00 8331355.00 12374654.00 8966552.00 8773606.00 12060784.00 9143732.00 10943373.00 10941181.00 14710462.00 8113748.00 9712640.00 9948507.00 11863528.00 8344547.00 12183287.00 7040984.00 21892048.00 9116607.00 8524183.00 8067269.00 asparagine 57824072.00 76913576.00 61430172.00 52399352.00 49633840.00 69640720.00 65275740.00 65683620.00 58005328.00 56893216.00 79855432.00 81624136.00 77454040.00 69989800.00 57425608.00 91138840.00 104314448.00 62962480.00 64046148.00 74048248.00 67264728.00 50173388.00 59835508.00 48788684.00 69295160.00 50930876.00 74418360.00 68490384.00 81940704.00 45981600.00 28456556.00 69521848.00 49589372.00 48935568.00 53631892.00 63896464.00 67730584.00 70741616.00 58006360.00 67842920.00 45661104.00 103730496.00 61484956.00 72812264.00 60289496.00 41897156.00 49450024.00 39364084.00 68818440.00 39679356.00 71083488.00 47619912.00 77737944.00 49043440.00 49850272.00 59843940.00 96877920.00 62185272.00 51204480.00 51041948.00 citrulline 22211004.00 29249616.00 24726278.00 20125600.00 22265416.00 22535912.00 32079820.00 25828778.00 20516172.00 24320834.00 25730448.00 29511842.00 37685032.00 14225484.00 17534996.00 33776864.00 29631634.00 21943176.00 26366210.00 30350750.00 23665984.00 23944092.00 35397312.00 17942034.00 24993776.00 18658172.00 23636768.00 36431908.00 25919664.00 18125928.00 19331860.00 19526980.00 19293728.00 22952720.00 21920024.00 23754542.00 24648758.00 17502424.00 33669500.00 34914432.00 20304964.00 30456914.00 27656684.00 26817040.00 25431164.00 34654136.00 21126884.00 18774572.00 27374024.00 16147694.00 20817228.00 16761287.00 19197518.00 26655890.00 30080548.00 27087516.00 31180226.00 16693317.00 26502840.00 18168884.00 creatine 20261244.00 18446884.00 31913828.00 10732181.00 6167274.00 18638382.00 20757584.00 32832622.00 27534996.00 10373089.00 8767900.00 27081572.00 21290200.00 38657764.00 24287448.00 16626677.00 4673480.00 10924609.00 12174081.00 2976330.00 8752032.00 19127416.00 7251944.00 10485536.00 4125077.00 7596397.00 46027620.00 9365003.00 19164174.00 5908125.00 15859615.00 12906565.00 6527237.00 3117592.00 4431359.00 14398723.00 7544585.00 13508817.00 8476611.00 8464591.00 14314598.00 12612710.00 15377090.00 16496475.00 7016226.00 5889667.00 14028337.00 11340222.00 18200302.00 8820032.00 6484830.00 4086288.00 17666608.00 17495948.00 10729255.00 13966326.00 4239256.00 9079860.00 4981263.00 8515295.00 dihydroorotate 716743.00 2092874.00 1293853.00 2014481.00 774749.00 1230608.00 2840122.00 683851.00 1821414.00 1677942.00 2078429.00 1584101.00 2488319.00 383552.00 938949.00 3342782.00 1638626.00 722939.00 2816351.00 1342232.00 381612.00 1063812.00 1487821.00 948722.00 2419678.00 1015523.00 3387353.00 1677931.00 1742392.00 1972691.00 819387.00 180067.00 2004773.00 959279.00 1506147.00 1268381.00 2403075.00 987993.00 2144050.00 1836355.00 1499579.00 1640946.00 888258.00 1139453.00 960307.00 1515250.00 1251029.00 1582020.00 631062.00 894798.00 1199712.00 427920.00 1325567.00 1319087.00 1169827.00 2298145.00 2166812.00 786098.00 1454995.00 erythritol 2057966.00 2031114.00 1760515.00 380071712.00 2878349.00 1574883.00 3204136.00 2327609.00 2582748.00 1826817.00 1467207.00 19035100.00 2161982.00 1274124.00 1983024.00 3570359.00 1963555.00 2325448.00 3397255.00 3738033.00 1259514.00 1921251.00 2445699.00 1643265.00 2635559.00 1677387.00 2409896.00 2763339.00 2355819.00 1571790.00 3630365.00 2215617.00 2849138.00 1679599.00 1578499.00 2115013.00 1571508.00 1719434.00 1934319.00 4327457.00 2359041.00 2302905.00 1313871.00 1558550.00 1787435.00 1477029.00 2864255.00 2365784.00 2573776.00 1079474.00 1631272.00 2031146.00 1391313.00 2216051.00 2111083.00 1425359.00 2975422.00 2009204.00 1893580.00 1505663.00 erythronate* 212506528.00 205481056.00 253766688.00 565821056.00 314611712.00 219782320.00 324948640.00 259455120.00 251849984.00 173162608.00 224468000.00 403812608.00 238715936.00 174514704.00 251032656.00 275918912.00 269865280.00 231989824.00 281453600.00 292775904.00 192332256.00 195654656.00 327649760.00 188931136.00 273873568.00 224637248.00 292051040.00 314954432.00 265765104.00 199510928.00 261948512.00 227497744.00 268335760.00 184243040.00 185060336.00 236654288.00 200838944.00 168090800.00 191170752.00 371633280.00 214400432.00 283778912.00 190933952.00 174604432.00 199978800.00 194112448.00 326242720.00 219719680.00 244789920.00 164673008.00 204080304.00 238056080.00 156513408.00 215603072.00 224985856.00 154945504.00 320685600.00 209410000.00 242134688.00 213032240.00 ethylmalonate 19894232.00 46143660.00 25858240.00 31486088.00 23886878.00 42194908.00 34576356.00 46628284.00 26052072.00 16875316.00 27559458.00 22101600.00 33815276.00 98120312.00 52122476.00 26134964.00 53039816.00 34245928.00 37863328.00 40561100.00 39909728.00 16405672.00 29276334.00 29360234.00 42299644.00 51672008.00 22692092.00 22119594.00 20845238.00 13661729.00 34536696.00 18818420.00 31758764.00 16441547.00 14825723.00 22382560.00 23910366.00 20287970.00 59259060.00 121585024.00 29486496.00 21817506.00 16772233.00 19034354.00 18377592.00 8392751.00 33607808.00 15208576.00 32887184.00 16841160.00 14175179.00 22907960.00 29221484.00 65901560.00 39997880.00 16620323.00 18282956.00 22760150.00 17089856.00 10458418.00 fructose 29547920.00 23643638.00 30248684.00 27015884.00 31835432.00 30490856.00 46092096.00 17791092.00 63367912.00 19209240.00 47603620.00 34735616.00 40616560.00 22365844.00 29866756.00 29409416.00 38848300.00 18941264.00 43575556.00 29448824.00 52996216.00 24794128.00 82388728.00 23973842.00 59217024.00 36126944.00 122186824.00 41103392.00 36302316.00 23706784.00 31600184.00 13774356.00 19649688.00 30546228.00 42366780.00 18754964.00 40384928.00 31121196.00 47541972.00 47449364.00 66891088.00 79613040.00 48390376.00 43649280.00 44111812.00 25932244.00 81349216.00 18920998.00 40352688.00 22779260.00 52415556.00 27943370.00 66370172.00 47558948.00 44753724.00 23966076.00 62787056.00 28088108.00 48687396.00 66783764.00 fumarate 5276387.00 5583957.00 4569212.00 7514684.00 5442400.00 6319946.00 6657089.00 6580577.00 5222956.00 5589553.00 10051196.00 5035865.00 6443366.00 4039107.00 3797388.00 6642489.00 6496743.00 4268617.00 3672593.00 8036733.00 4651298.00 6960832.00 5617704.00 3736338.00 7318767.00 7304160.00 4508741.00 12115826.00 3962030.00 3949090.00 4947763.00 4156032.00 6030605.00 3881418.00 4278127.00 2823850.00 5278423.00 4461256.00 2188530.00 8544258.00 4881826.00 6790688.00 4388446.00 4257246.00 3500969.00 3294381.00 5431983.00 4694351.00 3171284.00 2655223.00 2973941.00 4438876.00 4696395.00 3577421.00 3841374.00 4943594.00 5519404.00 4188355.00 3814400.00 4087015.00 galactonate 799932.00 981553.00 3314517.00 360965.00 466151.00 3383197.00 1457831.00 963201.00 892897.00 515329.00 1011123.00 1125646.00 890811.00 1631311.00 311967.00 1080949.00 1233305.00 1584008.00 1685780.00 839353.00 534064.00 1450287.00 701576.00 361144.00 814929.00 1922882.00 419541.00 1638421.00 484725.00 317253.00 890317.00 1429254.00 7916595.00 649827.00 1840949.00 504934.00 15403510.00 2883465.00 1368553.00 1247344.00 2072847.00 1889712.00 599569.00 1926654.00 7078536.00 5439457.00 gluconate 11252152.00 12792579.00 17453630.00 7524525.00 15097239.00 9485365.00 17366956.00 9493408.00 15757438.00 7775411.00 14756789.00 11273847.00 13545376.00 5556939.00 10979651.00 8991025.00 12231430.00 9511721.00 17437830.00 14047279.00 17902932.00 5935185.00 14281439.00 12739060.00 13650517.00 10501708.00 16773524.00 15163863.00 14017610.00 10200963.00 7839981.00 8856839.00 8049570.00 9033702.00 7701477.00 15455429.00 12169366.00 8678815.00 10822701.00 13613661.00 12056474.00 9466897.00 6176303.00 8323855.00 9823319.00 5774586.00 5409502.00 10338270.00 11108901.00 8828043.00 10247619.00 6118635.00 11322806.00 10587010.00 11285003.00 6611832.00 15380470.00 8658288.00 8446390.00 6512084.00 glucose 2124192384.00 2362631680.00 1901413888.00 1913160320.00 1773700352.00 2182814720.00 2515943168.00 1764431232.00 2152209920.00 2121614336.00 2489656576.00 2774193920.00 2348146432.00 2295393792.00 1973076864.00 2380265728.00 2206684160.00 2181145600.00 2626251264.00 2364772096.00 2356145408.00 2083757184.00 2046312960.00 2405479936.00 2491496960.00 1909397632.00 3110085120.00 2129993856.00 2044365952.00 2103140864.00 2365094912.00 1590653568.00 1357912960.00 2053968256.00 1975972992.00 2001105920.00 1950786944.00 2219296000.00 1905728768.00 2490647808.00 2702770176.00 2186921472.00 1784184576.00 1967817216.00 1903519360.00 1736971264.00 1907706624.00 2157684480.00 2486121216.00 1737298176.00 1751846400.00 1788194176.00 2540624384.00 1987798016.00 1707988480.00 1903345920.00 2488477696.00 1918684416.00 1985329664.00 1636969472.00 glucuronate 9677071.00 8662038.00 9714042.00 13143902.00 14401508.00 7223607.00 11892055.00 15543321.00 16831104.00 7348204.00 12236139.00 11568901.00 8861427.00 9466846.00 12018612.00 7459081.00 10145074.00 7318906.00 10716579.00 9323679.00 9937647.00 7094872.00 16150362.00 15262091.00 8794490.00 19790612.00 15604913.00 11216247.00 12889014.00 6101014.00 26833108.00 6789239.00 7908367.00 6229716.00 8071258.00 6139692.00 6902297.00 8240427.00 9592357.00 9779150.00 9670577.00 11006341.00 11436648.00 8102207.00 6283418.00 7378293.00 13962699.00 14777806.00 10905231.00 5773757.00 8019134.00 4391490.00 8325447.00 7823141.00 7509115.00 6819179.00 16951410.00 6756046.00 8677118.00 11202286.00 glutarate (pentanedioate) 1451257.00 1940489.00 1955875.00 1167287.00 2253721.00 1476270.00 1389239.00 2796660.00 1506325.00 1426555.00 2912495.00 2676747.00 2264659.00 2560342.00 1325433.00 2562322.00 1484596.00 1408329.00 1943722.00 924884.00 1978650.00 1713935.00 2295560.00 947180.00 1169962.00 3074058.00 1992116.00 1899142.00 1151608.00 910196.00 1811415.00 2727632.00 2345146.00 735022.00 1170852.00 1025236.00 1091914.00 1048797.00 1072102.00 2751037.00 5336955.00 1502333.00 1474608.00 1167387.00 1250171.00 6024434.00 980288.00 10228076.00 14802883.00 2282681.00 1352167.00 1147182.00 904803.00 2208809.00 1040345.00 1988872.00 889373.00 2799155.00 4144190.00 1577656.00 glycerate 76664376.00 95293960.00 90977984.00 88540264.00 88406112.00 116253040.00 95044688.00 122175816.00 88839296.00 70447368.00 95390024.00 121952336.00 40252676.00 58936356.00 89805248.00 115217944.00 82603664.00 89645424.00 87737136.00 100186784.00 116747152.00 94710400.00 92095640.00 101483400.00 69090888.00 117682984.00 114823280.00 84584944.00 78672296.00 72015376.00 57056084.00 111192056.00 47092936.00 101269864.00 68741064.00 102024504.00 64341268.00 73101296.00 74536424.00 118490040.00 28633268.00 90860976.00 70481296.00 97311928.00 54952128.00 72471848.00 76879280.00 60324784.00 68643880.00 71186368.00 82324344.00 41004396.00 64485564.00 38586864.00 58001960.00 71458784.00 100562536.00 68862912.00 65976808.00 72113400.00 glycerophosphoethanolamine 490418.00 584798.00 386590.00 1144221.00 587856.00 884197.00 696272.00 611953.00 1254995.00 132153.00 809481.00 675722.00 532472.00 519830.00 591467.00 751952.00 776859.00 309994.00 640182.00 724627.00 1280737.00 658036.00 1417057.00 241063.00 659631.00 947803.00 1720267.00 847919.00 912973.00 424768.00 988589.00 432669.00 467220.00 636874.00 459985.00 536798.00 538947.00 701495.00 1095881.00 1190673.00 828949.00 775892.00 714440.00 840872.00 637513.00 333072.00 923267.00 541082.00 662801.00 374132.00 960493.00 383220.00 724123.00 741772.00 600271.00 499550.00 854736.00 482706.00 588922.00 631947.00 glycerophosphorylcholine (GPC) 6083763.00 7565222.00 6874299.00 12447906.00 5742161.00 10489654.00 7595304.00 5363798.00 16897050.00 6381246.00 9468112.00 9317045.00 8480639.00 5287298.00 5395109.00 9747707.00 12498340.00 4789337.00 5843620.00 11412308.00 10931605.00 6403613.00 25584422.00 7055306.00 9638658.00 9936929.00 18028052.00 11765591.00 9245563.00 5836228.00 9257156.00 5704921.00 5382384.00 8091419.00 7600231.00 8663490.00 9189608.00 7181694.00 10226784.00 20928300.00 6331258.00 7138555.00 9180046.00 8135075.00 9379621.00 7358924.00 10797920.00 8632449.00 6150304.00 6558649.00 9758297.00 6325527.00 9092053.00 9028073.00 7739776.00 6888009.00 11362293.00 6650590.00 7697940.00 11158724.00 guanidinoacetate 746418.00 839041.00 916337.00 740134.00 585010.00 403248.00 833540.00 716432.00 946937.00 933626.00 1123563.00 1340989.00 663935.00 283204.00 463143.00 1253346.00 757061.00 988189.00 798696.00 669964.00 745692.00 392202.00 954399.00 788965.00 663663.00 861954.00 477956.00 744574.00 795423.00 796684.00 1070093.00 810702.00 408036.00 627684.00 774339.00 554544.00 1282529.00 835628.00 1119860.00 812098.00 836745.00 1018789.00 763744.00 695191.00 939287.00 763243.00 1057655.00 328648.00 514922.00 227276.00 711557.00 346640.00 845348.00 703668.00 820325.00 947080.00 692840.00 516558.00 743113.00 888533.00 gulonic acid* 7666832.00 9397859.00 13105821.00 393503.00 4737297.00 7893717.00 5902464.00 6665796.00 7035426.00 4468402.00 7900006.00 5997987.00 6903742.00 8275624.00 9264154.00 6120242.00 11145834.00 4331046.00 6585833.00 10973292.00 7509662.00 8011364.00 7588925.00 10265467.00 7502459.00 5518429.00 11421350.00 4279966.00 4614100.00 7601320.00 11156480.00 7619935.00 5426265.00 3341217.00 5863906.00 4652861.00 6873609.00 10305258.00 7131173.00 4881261.00 4146444.00 4308658.00 7260695.00 11453346.00 2359560.00 8934306.00 3738821.00 4010907.00 5599521.00 hydantoin-5-propionic acid 553715.00 425746.00 942288.00 115635.00 340911.00 908760.00 1284894.00 586765.00 393549.00 1610233.00 666592.00 1288307.00 580139.00 508644.00 680956.00 731168.00 1007247.00 525441.00 187444.00 941397.00 620310.00 2410132.00 284047.00 949829.00 2620305.00 526735.00 499789.00 307824.00 674843.00 594384.00 536441.00 1107770.00 514658.00 449171.00 1000029.00 387159.00 803569.00 550506.00 733905.00 240189.00 248807.00 848253.00 175513.00 140472.00 175506.00 249253.00 821003.00 235515.00 406375.00 478518.00 imidazole lactate 5677830.00 4481601.00 3530079.00 5551734.00 4566761.00 7814097.00 7568690.00 4923019.00 3728445.00 5942673.00 13050195.00 15806164.00 6025449.00 8917658.00 12379550.00 5540771.00 3487098.00 5206462.00 6269911.00 9566289.00 5155233.00 5330253.00 5988823.00 2031873.00 2638982.00 3288836.00 7051916.00 7386018.00 13680882.00 3119990.00 3715956.00 4780755.00 3770508.00 2070142.00 6541550.00 1938647.00 5860460.00 5654406.00 5135235.00 4961796.00 8456754.00 3981879.00 4914872.00 1337658.00 2690569.00 3721999.00 5779212.00 2833466.00 29576860.00 1376130.00 3837689.00 1513085.00 3960632.00 3992452.00 2379505.00 3297633.00 7018829.00 1852528.00 2651032.00 3739557.00 maleate 3625535.00 3930384.00 3156946.00 3108764.00 4314423.00 4199213.00 3962958.00 4208662.00 4523143.00 2129724.00 2954918.00 3699514.00 3148524.00 2834992.00 4023070.00 3224876.00 2579451.00 2694572.00 4213694.00 3647840.00 4671934.00 4002097.00 5058694.00 2963358.00 2771321.00 4347950.00 4497162.00 3946595.00 2705075.00 3134601.00 7346443.00 2010811.00 4417922.00 3122629.00 2186121.00 3329625.00 2368886.00 2298133.00 4132732.00 4324346.00 4452062.00 3358675.00 4084073.00 2459953.00 1935598.00 1920887.00 8979209.00 4363783.00 3348774.00 1727672.00 2587219.00 3070443.00 6841635.00 3125221.00 6578189.00 3088284.00 3914307.00 3114538.00 2698609.00 11217359.00 malonate 51957192.00 45033832.00 61432960.00 55790304.00 41374592.00 47831840.00 53416524.00 68030072.00 38312448.00 34785308.00 51496112.00 28048066.00 47096780.00 54649056.00 28442228.00 48249300.00 45094884.00 46638864.00 41736048.00 56281228.00 47488668.00 40691476.00 61893048.00 29218952.00 31615716.00 64280428.00 24658340.00 58405340.00 29193022.00 34658804.00 32108820.00 41450456.00 25579732.00 34832944.00 32476968.00 37945596.00 25803686.00 40336940.00 22497222.00 37394844.00 43532520.00 39139112.00 27350128.00 32843982.00 19576266.00 28877410.00 22265622.00 46215772.00 30566460.00 25375100.00 28280368.00 27750920.00 37693768.00 31880238.00 30314416.00 38833936.00 37444984.00 48763752.00 25393644.00 25045576.00 maltose 534599.00 268108.00 536465.00 282705.00 199391.00 653516.00 1012160.00 622850.00 625916.00 564082.00 913672.00 606113.00 1558968.00 464298.00 1126020.00 803794.00 342374.00 1670010.00 584344.00 596605.00 1116250.00 1121170.00 1336813.00 1356681.00 1102693.00 806525.00 1271808.00 458735.00 419830.00 467008.00 569823.00 502982.00 298606.00 637696.00 1463557.00 735254.00 944713.00 814884.00 228496.00 462903.00 3240152.00 856160.00 756486.00 553988.00 658009.00 980411.00 719998.00 796020.00 645531.00 266519.00 1683420.00 1054753.00 250631.00 1288960.00 mannitol/sorbitol 2596506.00 13653318.00 2564528.00 2720513.00 83190776.00 2105686.00 4108598.00 3215224.00 2207075.00 1971264.00 2605595.00 3955057.00 17205110.00 1886662.00 2044762.00 4074055.00 2882889.00 2801774.00 3249073.00 2678938.00 3032530.00 1665338.00 4306382.00 3404723.00 2938357.00 2978924.00 3447857.00 4271038.00 3010750.00 1835766.00 3454483.00 2820346.00 2428505.00 1978496.00 1992571.00 2631416.00 2028032.00 1904773.00 2733719.00 3359744.00 7083862.00 25791624.00 5786168.00 2203301.00 4217639.00 9143021.00 6278657.00 3480905.00 72254768.00 1636669.00 3009624.00 7171062.00 2515014.00 51243996.00 3299743.00 2049287.00 31101978.00 2395874.00 2542240.00 6422055.00 mannose 45495128.00 31882030.00 38864236.00 30932698.00 24637394.00 26640314.00 40897060.00 34371440.00 26972984.00 28403902.00 46892636.00 31134134.00 34471848.00 31666834.00 44448788.00 23311336.00 37131636.00 33487868.00 38128860.00 21769872.00 70731984.00 26839474.00 49359644.00 21954768.00 39249276.00 41604136.00 73108408.00 64290592.00 36343072.00 41850756.00 30186018.00 23483826.00 20300724.00 38557080.00 41261096.00 14380162.00 26509296.00 33320898.00 36079888.00 17275156.00 36268744.00 13095387.00 37979552.00 15161702.00 15341348.00 13158118.00 14155629.00 20227464.00 20662716.00 26200318.00 18581034.00 21000776.00 26354448.00 14871869.00 21405116.00 24477536.00 32603516.00 41796024.00 19494568.00 29016506.00 methylmalonate (MMA) 4551842.00 7131454.00 8571579.00 3700438.00 10250006.00 6203981.00 6871065.00 11538986.00 11221925.00 2892547.00 6473619.00 7421595.00 6548530.00 13955661.00 5821915.00 10021045.00 6062049.00 6325330.00 15511788.00 6080231.00 5968313.00 4358741.00 10190878.00 3731479.00 5718217.00 4839776.00 6024826.00 6357272.00 11181521.00 2343890.00 8366254.00 5345935.00 4881313.00 5203001.00 4068961.00 3860840.00 6879248.00 5070845.00 6197371.00 5653640.00 6996263.00 5880259.00 6793237.00 4018976.00 8015947.00 3856310.00 8623568.00 5971290.00 8263246.00 3233927.00 5969879.00 5302922.00 10066797.00 4910184.00 8198659.00 9437440.00 17331312.00 5308360.00 5189687.00 4988843.00 methylsuccinate 953870.00 1132658.00 1312649.00 1181209.00 1910486.00 1355850.00 1133382.00 1684314.00 607763.00 835321.00 1529853.00 666789.00 1374458.00 1642716.00 780855.00 982477.00 1997044.00 1020862.00 1218358.00 689797.00 1080494.00 1072077.00 1423609.00 882735.00 1259381.00 1394769.00 641698.00 988131.00 1007108.00 934970.00 868532.00 937421.00 1001978.00 629163.00 740596.00 1106837.00 1061032.00 793460.00 1713973.00 2755637.00 984312.00 1023798.00 810454.00 967267.00 1062522.00 700746.00 1160310.00 1060823.00 1039045.00 603575.00 485938.00 448887.00 1108270.00 1345108.00 1140677.00 644161.00 804053.00 682108.00 547609.00 1486749.00 myo-inositol 27083732.00 30579208.00 26034562.00 41830308.00 36450380.00 27693216.00 28412616.00 55703176.00 14251497.00 22233602.00 21648978.00 44788644.00 37321068.00 21386510.00 20402588.00 36608848.00 22943126.00 40193040.00 33302378.00 39326492.00 19115464.00 21296272.00 26644522.00 14567988.00 16657618.00 19983480.00 18811532.00 28323648.00 28829614.00 24231826.00 15171580.00 23445806.00 12341657.00 16431399.00 15795590.00 29495716.00 14821914.00 27422582.00 12241158.00 31665768.00 11937429.00 20524890.00 17731416.00 16700167.00 12352390.00 12458944.00 11754456.00 16079495.00 15598453.00 24228794.00 15717693.00 17840948.00 18626572.00 18189272.00 16559326.00 20536370.00 29573650.00 22156322.00 11874300.00 15050816.00 N-acetylalanine 19744948.00 17308788.00 21768024.00 20197432.00 23128846.00 23681134.00 22819728.00 26024402.00 20815202.00 20373642.00 24980340.00 16588126.00 22211428.00 18748292.00 16198681.00 16092058.00 22541852.00 18763716.00 20153664.00 30104170.00 19292312.00 18613576.00 23151570.00 14637298.00 20137996.00 20030280.00 20938034.00 24186684.00 23292684.00 16766155.00 18811176.00 13533307.00 20249898.00 12522343.00 17928592.00 17820744.00 20965138.00 14941324.00 16480773.00 23888318.00 13784809.00 12688092.00 12431068.00 13331151.00 15318940.00 11824322.00 20254056.00 18197568.00 15632052.00 12593647.00 14827314.00 15001747.00 11114395.00 14779632.00 16846872.00 13958107.00 20160804.00 15833292.00 22123484.00 15152312.00 N-acetylaspartate (NAA) 4671975.00 6459395.00 6471868.00 4825481.00 4846102.00 5226367.00 4450259.00 7310970.00 6369096.00 4619587.00 6166475.00 4084404.00 6376671.00 4114118.00 3765000.00 5018260.00 6034507.00 6772764.00 4758141.00 5610161.00 6784850.00 5313954.00 6185335.00 4721464.00 5129171.00 7500390.00 4227106.00 6937227.00 4219589.00 3265756.00 4351473.00 4188383.00 4099254.00 3419022.00 2911171.00 4290650.00 4681402.00 3339380.00 3238868.00 8041233.00 3710251.00 4938514.00 2818970.00 4342094.00 3335361.00 2246188.00 4792236.00 3345566.00 3119678.00 2068265.00 2629724.00 2309902.00 4021802.00 3378899.00 2827968.00 2578411.00 4096682.00 3394473.00 2954585.00 3422363.00 N-acetylglutamate 570091.00 802949.00 883339.00 635527.00 971561.00 480601.00 786562.00 1142906.00 694846.00 490021.00 1007655.00 588249.00 778541.00 755881.00 542631.00 571051.00 638204.00 685381.00 927465.00 863317.00 909418.00 600392.00 766766.00 344070.00 518425.00 847371.00 752259.00 845886.00 563292.00 430793.00 900499.00 397762.00 501293.00 319814.00 493710.00 435219.00 457614.00 443269.00 563076.00 831002.00 535936.00 955229.00 722660.00 504005.00 334643.00 293891.00 820851.00 518626.00 200377.00 289684.00 251766.00 1095335.00 535260.00 624511.00 402120.00 666634.00 570190.00 625158.00 625737.00 N-acetylserine 24300776.00 17080396.00 26567418.00 22698520.00 28200636.00 27126872.00 24718986.00 31179304.00 26858900.00 19603136.00 29579844.00 23142772.00 25079322.00 21924904.00 19523760.00 18407416.00 29564472.00 22686164.00 25315202.00 37611348.00 23547368.00 19723688.00 33238846.00 16702563.00 27400440.00 27583146.00 25791064.00 30968208.00 25784026.00 22702480.00 22297110.00 16886380.00 26067476.00 14414766.00 24000736.00 20993118.00 22789096.00 14113493.00 21817412.00 28702258.00 11536191.00 17166026.00 15152178.00 11374522.00 16040405.00 9636930.00 19303724.00 13874159.00 15279917.00 12521300.00 17483380.00 16073078.00 12068136.00 14126941.00 18767912.00 11371232.00 26499812.00 20907192.00 23864716.00 13352302.00 N-acetylthreonine 21338784.00 15791914.00 21567354.00 12035367.00 22590888.00 20844238.00 23023112.00 22415016.00 23385912.00 18173564.00 24324630.00 18072866.00 22033502.00 17235264.00 19147964.00 14909132.00 22633280.00 17680512.00 19112508.00 24702206.00 16772059.00 12520706.00 24148316.00 14111394.00 26688748.00 18333690.00 21156930.00 24038088.00 21864788.00 17261772.00 17382836.00 12818232.00 19269060.00 11673282.00 16597249.00 18644698.00 20451708.00 15805678.00 16756136.00 34927112.00 11275421.00 11924928.00 11481544.00 11553288.00 15021408.00 9342926.00 17952832.00 14532644.00 11816773.00 9460701.00 15139918.00 12879105.00 9771303.00 11572360.00 15002294.00 10641977.00 18757716.00 14456382.00 18867374.00 13152094.00 N-delta-acetylornithine 1537991.00 224200.00 766879.00 3214011.00 4600636.00 369867.00 1065949.00 2143367.00 1657919.00 679597.00 1503268.00 2096854.00 559000.00 1640697.00 1029524.00 1391676.00 2549574.00 1755382.00 526510.00 5617831.00 1934903.00 460382.00 1099785.00 509666.00 480320.00 1115712.00 1366191.00 2147113.00 558170.00 3621637.00 955472.00 1465858.00 1399215.00 1038187.00 756300.00 1902044.00 1353251.00 581779.00 698274.00 2096413.00 1179097.00 1916937.00 2544288.00 1238679.00 1248489.00 290904.00 2213372.00 1374107.00 1973353.00 1990119.00 649914.00 1091758.00 544603.00 727882.00 903628.00 1311771.00 1497121.00 1728231.00 675504.00 973854.00 orotate 1819358.00 2546925.00 2661661.00 3660802.00 1805011.00 2554198.00 4102110.00 4160714.00 3135630.00 2933667.00 2793831.00 2025764.00 2242293.00 3791179.00 2080119.00 3828748.00 1915751.00 2284136.00 2375664.00 3117910.00 3617928.00 2151697.00 3162199.00 1331817.00 3214025.00 2555426.00 3723361.00 2615520.00 2027295.00 1751707.00 1258010.00 2231210.00 1817287.00 1604353.00 2942378.00 14638696.00 3952746.00 2521899.00 2253150.00 4749123.00 1038108.00 1879029.00 1707125.00 1850809.00 2241155.00 939576.00 2921571.00 2169558.00 1823180.00 1133561.00 1781801.00 2428190.00 2502801.00 2278251.00 1747390.00 1456069.00 3573847.00 2565724.00 1857588.00 2866994.00 orotidine 646499.00 458801.00 1030603.00 542186.00 1329190.00 507837.00 556797.00 3056559.00 1001633.00 415218.00 1103106.00 502656.00 1174906.00 1097485.00 590381.00 654689.00 728423.00 820788.00 1712255.00 718979.00 1145153.00 565354.00 1298818.00 582367.00 1178625.00 747492.00 1197229.00 1332026.00 1075121.00 959506.00 876685.00 1846469.00 772022.00 462107.00 656100.00 1563309.00 798531.00 574746.00 1237128.00 884487.00 701837.00 845583.00 321494.00 165415.00 679540.00 547592.00 884202.00 901779.00 705701.00 368786.00 803083.00 985450.00 160953.00 553396.00 847144.00 354512.00 908779.00 923700.00 473269.00 701414.00 phenylpyruvate 292539.00 385768.00 503356.00 330307.00 579353.00 470994.00 432082.00 616373.00 746627.00 317454.00 604715.00 1143499.00 726802.00 367219.00 522049.00 753836.00 697972.00 718082.00 992130.00 442985.00 476949.00 556836.00 568338.00 406322.00 593383.00 376151.00 802905.00 788142.00 788328.00 724021.00 453280.00 549838.00 210324.00 387961.00 830236.00 358874.00 893334.00 412689.00 546185.00 388353.00 838469.00 742721.00 590435.00 208798.00 459586.00 370318.00 566207.00 1143552.00 286711.00 495296.00 505051.00 884175.00 519633.00 443772.00 206898.00 756674.00 404828.00 674762.00 641262.00 pyruvate 16171891.00 34776140.00 29059850.00 19241620.00 24705352.00 25650364.00 41349052.00 70230600.00 45364732.00 26525796.00 51775012.00 37226340.00 24173428.00 47269016.00 21056114.00 19401116.00 18884032.00 36099308.00 59386512.00 30893310.00 26701984.00 22736072.00 22890634.00 23410856.00 21635110.00 25985558.00 29207236.00 66294056.00 15022312.00 28571516.00 58635952.00 25037500.00 15751614.00 9785887.00 22157164.00 20833968.00 39121528.00 19301062.00 22091568.00 42070788.00 46483552.00 60239428.00 25044824.00 21328396.00 9788375.00 17974464.00 11360938.00 6170617.00 39144532.00 12010470.00 7213325.00 19752356.00 34528888.00 21115524.00 16384476.00 22103490.00 26389242.00 13424798.00 29803974.00 23743830.00 quinate 1040132.00 32384758.00 43541640.00 89191160.00 19907602.00 17043116.00 15217579.00 46229092.00 19641972.00 9846655.00 168511.00 520902.00 2028639.00 17149226.00 3012001.00 34903568.00 8445944.00 7127948.00 442492.00 405020.00 14852405.00 535451.00 317303.00 2804068.00 26153824.00 60877644.00 8704888.00 48361868.00 11295177.00 4947673.00 1845590.00 6424025.00 1451297.00 154708272.00 11512364.00 275000.00 982949.00 3685187.00 476485.00 123273808.00 1684982.00 52930968.00 497141.00 2913263.00 222535.00 2014563.00 186872848.00 ribitol 208531.00 303508.00 272765.00 216030.00 162809.00 305446.00 315591.00 144931.00 392591.00 302966.00 317664.00 192077.00 161575.00 270197.00 314366.00 215031.00 333726.00 191862.00 299299.00 203925.00 302007.00 167800.00 330391.00 456471.00 449549.00 122166.00 433906.00 141738.00 170405.00 178928.00 292025.00 159384.00 223648.00 212722.00 358795.00 251040.00 67015.00 133732.00 152212.00 151713.00 340871.00 436974.00 421951.00 153573.00 158679.00 143575.00 200936.00 198834.00 224083.00 321221.00 144899.00 ribonate 10811345.00 8394825.00 13137860.00 9596550.00 14753548.00 6928127.00 22533864.00 14310552.00 12660987.00 10959666.00 17311938.00 18392196.00 14148626.00 15186781.00 14974847.00 7865856.00 15562705.00 15367575.00 17671886.00 15145131.00 15449500.00 15544598.00 16348053.00 8468726.00 22169102.00 16944056.00 18995724.00 16397717.00 19022770.00 14998690.00 13498347.00 11831032.00 13859769.00 12327468.00 15110845.00 18006760.00 10858230.00 9052455.00 10495692.00 20979974.00 9390973.00 11794962.00 7658927.00 10298991.00 10389043.00 10623489.00 11986943.00 11170450.00 12038524.00 5872790.00 12730049.00 11795791.00 15182754.00 13987242.00 12545254.00 8731982.00 13852608.00 12402367.00 8005706.00 10313752.00 salicylate 442270.00 23860786.00 6824697.00 9714559.00 3642119.00 1658283.00 4121000.00 1894980.00 2417234.00 1424966.00 3379885.00 9260335.00 2368142.00 2198390.00 407492.00 9205550.00 791695.00 116324528.00 7349910.00 8884487.00 3044069.00 5103888.00 4517697.00 3582047.00 3049542.00 3348662784.00 444946.00 1737105.00 834199.00 3717617.00 527500.00 12546853.00 2791509.00 4440490.00 755706.00 8266866.00 531262.00 4809241.00 771971.00 4541448.00 1042408.00 7133180.00 2179049.00 1056021.00 2145707.00 2713004.00 6886485.00 14634324.00 2174593.00 1021135.00 1112663.00 44255336.00 2742198.00 1805858.00 1859850.00 1468382.00 1094876.00 3912366.00 11876882.00 1041459.00 serine 57290056.00 89789936.00 87642320.00 63558800.00 56732716.00 105140616.00 62449472.00 76718912.00 84623280.00 80848592.00 98987288.00 89784928.00 73622600.00 91772824.00 56747368.00 95555728.00 71114248.00 92678384.00 73101888.00 76268752.00 113009624.00 65524008.00 71937560.00 73595912.00 67752336.00 66468328.00 75370072.00 74404288.00 67712848.00 67466448.00 60843092.00 73304192.00 50891036.00 54173332.00 65977168.00 84110384.00 77202504.00 67691552.00 89748840.00 68071792.00 46331152.00 78846472.00 49462848.00 80631280.00 55294136.00 48180872.00 59416368.00 53306740.00 47390976.00 43578256.00 69406736.00 44638052.00 83145400.00 50665752.00 53693724.00 53738048.00 81369640.00 64735912.00 45429800.00 59006480.00 succinate 125900248.00 158905504.00 134941264.00 136862304.00 104310048.00 130400840.00 118557960.00 158753952.00 124977880.00 104171672.00 129776056.00 106943072.00 129772408.00 105763064.00 107157080.00 120532128.00 129954760.00 123370208.00 97812272.00 136252720.00 134280816.00 104486672.00 135097904.00 112436336.00 107927824.00 185769536.00 82216976.00 218785568.00 112784552.00 79901776.00 93071688.00 107553136.00 104442320.00 116901456.00 89826592.00 99538032.00 107996208.00 121338216.00 75400608.00 184147104.00 73695280.00 82095016.00 75466272.00 114827400.00 84561248.00 94888616.00 161771312.00 159774960.00 119440904.00 66578900.00 88343480.00 83288408.00 98297872.00 87602904.00 77852088.00 101727976.00 83288384.00 116943992.00 68388576.00 113399536.00 threonate 772171328.00 808574080.00 954082624.00 794051328.00 740771392.00 964864128.00 912979264.00 726383680.00 671777728.00 484903264.00 986990784.00 1066922880.00 84711432.00 168146096.00 900382016.00 1275610752.00 930518144.00 643220864.00 577308480.00 936659264.00 786389440.00 980239232.00 715570944.00 918139392.00 694867200.00 878968768.00 742429376.00 640219648.00 707168960.00 643217920.00 226808432.00 747435520.00 372585824.00 977488384.00 651152512.00 599006272.00 591877120.00 489610752.00 574354112.00 960516544.00 68212968.00 740371776.00 727027840.00 1066878400.00 508104928.00 944744512.00 719757952.00 452232864.00 593079808.00 672547520.00 936025152.00 47709008.00 649387968.00 109400680.00 530878048.00 954257792.00 1202917760.00 757182720.00 805283072.00 559789952.00 trans-4-hydroxyproline 6376374.00 8107469.00 6833292.00 5754145.00 42275128.00 4746110.00 9895449.00 3796411.00 11814960.00 4233032.00 14603136.00 13622784.00 11649243.00 1980178.00 5047674.00 4904673.00 7528585.00 4376278.00 5952733.00 14620223.00 7309440.00 3820423.00 7573218.00 5028777.00 6268448.00 6412683.00 4481090.00 4458899.00 20294796.00 3982021.00 3763215.00 5790167.00 5243659.00 3658960.00 3002707.00 6297550.00 15795579.00 3717697.00 6998099.00 4408154.00 6014869.00 14452238.00 3451537.00 4981318.00 7062344.00 5848592.00 3881416.00 7985721.00 6867445.00 1608609.00 7462208.00 7321625.00 5028436.00 6594291.00 3753716.00 13694252.00 12483567.00 3037993.00 5720577.00 4328868.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID HMDB PLATFORM CAS 1-arachidonoyl-GPA (20:4) 1393 457.2361 LC/MS Polar 799268-65-8 1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4) 892 857.5186 LC/MS Polar 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) 910 833.5185 LC/MS Polar 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* 893 835.5342 LC/MS Polar 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) 870 885.5495 LC/MS Polar 1-stearoyl-2-linoleoyl-GPI (18:0/18:2) 910 861.5499 LC/MS Polar 2,3-dihydroxyisovalerate 1050 133.0506 677 C04039 HMDB12141 LC/MS Polar 1756-18-9 2-hydroxybutyrate/2-hydroxyisobutyrate 1258 103.0401 LC/MS Polar 2-hydroxyglutarate 3352.8 147.0299 43 C02630 HMDB00606 LC/MS Polar 40951-21-1 2-isopropylmalate 2605 175.0612 77 C02504 HMDB00402 LC/MS Polar 3237-44-3 3-hydroxy-2-ethylpropionate 1443.3 117.0557 188979 HMDB00396 LC/MS Polar 4374-62-3 3-hydroxy-3-methylglutarate 2700 161.0456 1662 C03761 HMDB00355 LC/MS Polar 503-49-1 3-hydroxybutyrate (BHBA) 1443.3 103.0401 441 C01089 HMDB00357 LC/MS Polar 625-72-9 3-hydroxyisobutyrate 1619.1 103.0401 87 C06001 HMDB00336 LC/MS Polar 2068-83-9 3-methylglutaconate 2579.6 143.035 1551553 HMDB00522 LC/MS Polar 5746-90-7 5-acetylamino-6-amino-3-methyluracil 1710 197.068 88299 C16366 HMDB04400 LC/MS Polar 19893-78-8 5-acetylamino-6-formylamino-3-methyluracil 1424 225.0629 108214 C16365 HMDB11105 LC/MS Polar 85438-96-6 alanine 2780.3 88.0404 5950 C00041 HMDB00161 LC/MS Polar 56-41-7 allantoin 1672 157.0367 204 C02350 HMDB00462 LC/MS Polar 97-59-6 alpha-ketoglutarate 2700 145.0143 51 C00026 HMDB00208 LC/MS Polar 305-72-6;328-50-7;22202-68-2 arabitol/xylitol 1932.4 151.0612 LC/MS Polar arabonate/xylonate 2664.6 165.0405 LC/MS Polar asparagine 2951.1 131.0462 6267 C00152 HMDB00168 LC/MS Polar 70-47-3 citrulline 3250 174.0884 9750 C00327 HMDB00904 LC/MS Polar 372-75-8 creatine 2920 130.0622 586 C00300 HMDB00064 LC/MS Polar 57-00-1 dihydroorotate 1910.1 157.0255 648 C00337 HMDB03349 LC/MS Polar 155-54-4 erythritol 1491 167.0561 222285 C00503 HMDB02994 LC/MS Polar 149-32-6 erythronate* 2186 135.0299 2781043 HMDB00613 LC/MS Polar 88759-55-1 ethylmalonate 2785 131.035 11756 HMDB00622 LC/MS Polar 601-75-2 fructose 2022.2 179.0561 5984 C00095 HMDB00660 LC/MS Polar 57-48-7 fumarate 3084 115.0037 444972 C00122 HMDB00134 LC/MS Polar 100-17-8 galactonate 3085 195.051 128869 C00880 HMDB00565 LC/MS Polar 299-28-5 gluconate 2922 195.051 10690 C00257 HMDB00625 LC/MS Polar 527-07-1 glucose 2342 225.0616 79025 C00031 HMDB00122 LC/MS Polar 50-99-7 glucuronate 3233.3 193.0354 444791 C00191 HMDB00127 LC/MS Polar 207300-70-7 glutarate (pentanedioate) 2900 131.035 743 C00489 HMDB00661 LC/MS Polar 110-94-1 glycerate 2070.4 105.0193 752 C00258 HMDB00139 LC/MS Polar 600-19-1 glycerophosphoethanolamine 3075 214.0486 123874 C01233 HMDB00114 LC/MS Polar 33049-08-0 glycerophosphorylcholine (GPC) 3003.1 302.101 71920 C00670 HMDB00086 LC/MS Polar 28319-77-9 guanidinoacetate 2884 116.0466 763 C00581 HMDB00128 LC/MS Polar 352-97-6 gulonic acid* 2750 195.051 9794176 LC/MS Polar 20246-53-1 hydantoin-5-propionic acid 2080 171.0411 782 C05565 HMDB01212 LC/MS Polar 5624-26-0 imidazole lactate 2241.6 155.0462 440129 C05568 HMDB02320 LC/MS Polar 14403-45-3 maleate 2510 115.0037 444266 C01384 HMDB00176 LC/MS Polar 110-16-7 malonate 3447 103.0037 867 C00383 HMDB00691 LC/MS Polar 141-82-2;26522-22-85-0 maltose 3329.4 387.1144 10991489 C00208 HMDB00163 LC/MS Polar 6363-53-7 mannitol/sorbitol 2260 181.0718 5780 C01507 HMDB00247 LC/MS Polar mannose 2200 225.0616 18950 C00159 HMDB00169 LC/MS Polar 3458-28-4 methylmalonate (MMA) 3078.4 117.0193 487 C02170 HMDB00202 LC/MS Polar 516-05-2 methylsuccinate 2800 131.035 10349 HMDB01844 LC/MS Polar 498-21-5 myo-inositol 3506.3 225.0616 892 C00137 HMDB00211 LC/MS Polar 87-89-8 N-acetylalanine 1564.8 130.051 88064 C02847 HMDB00766 LC/MS Polar 97-69-8 N-acetylaspartate (NAA) 3143 174.0408 65065 C01042 HMDB00812 LC/MS Polar 997-55-7;997-55-7 N-acetylglutamate 3106 188.0564 70914 C00624 HMDB01138 LC/MS Polar 8/3/2017 N-acetylserine 2000 146.0459 65249 HMDB02931 LC/MS Polar 97-14-3 N-acetylthreonine 1700 160.0615 152204 LC/MS Polar 17093-74-2 N-delta-acetylornithine 2719.9 173.0932 9920500 LC/MS Polar orotate 1638.1 155.0098 967 C00295 HMDB00226 LC/MS Polar 50887-69-9 orotidine 2250 287.0521 92751 C01103 HMDB00788 LC/MS Polar 314-50-1 phenylpyruvate 845 163.0401 997 C00166 HMDB00205 LC/MS Polar 156-06-9 pyruvate 1083 87.0088 1060 C00022 HMDB00243 LC/MS Polar 127-17-3 quinate 2432.9 191.0561 6508 C00296 HMDB03072 LC/MS Polar 77-95-2 ribitol 1789.6 151.0612 6912 C00474 HMDB00508 LC/MS Polar 488-81-3 ribonate 2425 165.0405 5460677 C01685 HMDB00867 LC/MS Polar 8/3/1936 salicylate 802 137.0242 338 C00805 HMDB01895 LC/MS Polar 69-72-7 serine 2988 104.0353 5951 C00065 HMDB00187 LC/MS Polar 56-45-1 succinate 3149 117.0193 1110 C00042 HMDB00254 LC/MS Polar 110-15-6 threonate 2384 135.0299 151152 C01620 HMDB00943 LC/MS Polar 70753-61-6 trans-4-hydroxyproline 2845.5 130.051 5810 C01157 HMDB00725 LC/MS Polar 51-35-4 METABOLITES_END #END