#METABOLOMICS WORKBENCH julicainderhees_20240404_010255 DATATRACK_ID:4757 STUDY_ID:ST003156 ANALYSIS_ID:AN005178 PROJECT_ID:PR001962 VERSION 1 CREATED_ON April 4, 2024, 9:05 am #PROJECT PR:PROJECT_TITLE Diet modulates the protective effects of dimethyl fumarate mediated by the PR:PROJECT_TITLE immunometabolic neutrophil receptor HCA2 PR:PROJECT_TYPE Metabolomics PR:PROJECT_SUMMARY Monomethyl fumarate (MMF) and its prodrug dimethyl fumarate (DMF) are currently PR:PROJECT_SUMMARY the most widely used agents for the treatment of multiple sclerosis (MS). PR:PROJECT_SUMMARY However, not all patients benefit from DMF. We hypothesized that the variable PR:PROJECT_SUMMARY response of patients may be due to their diet. In support of this hypothesis, PR:PROJECT_SUMMARY mice subjected to experimental autoimmune encephalomyelitis (EAE), a model of PR:PROJECT_SUMMARY MS, did not benefit from DMF treatment when fed a lauric acid-rich (LA) diet, in PR:PROJECT_SUMMARY contrast to normal chow (NC) or, more so, a high-fiber (HFb) diet. DMF lacked PR:PROJECT_SUMMARY efficacy in the LA diet fed group despite similar resorption and preserved PR:PROJECT_SUMMARY effects on plasma lipids. PR:INSTITUTE University of Luebeck PR:DEPARTMENT Bioanalytic Core Facility PR:LAST_NAME Inderhees PR:FIRST_NAME Julica PR:ADDRESS Ratzburger Allee 160, Luebeck, Schleswig-Holstein, 23562, Germany PR:EMAIL julica.inderhees@uni-luebeck.de PR:PHONE +4945131012805 PR:CONTRIBUTORS Joanna Kosinska, Julian Assmann, Julica Inderhees #STUDY ST:STUDY_TITLE Diet modulates the protective effects of dimethyl fumarate mediated by the ST:STUDY_TITLE immunometabolic neutrophil receptor HCA2 - Metabolomics ST:STUDY_SUMMARY Monomethyl fumarate (MMF) and its prodrug dimethyl fumarate (DMF) are currently ST:STUDY_SUMMARY the most widely used agents for the treatment of multiple sclerosis (MS). ST:STUDY_SUMMARY However, not all patients benefit from DMF. We hypothesized that the variable ST:STUDY_SUMMARY response of patients may be due to their diet. In support of this hypothesis, ST:STUDY_SUMMARY mice subjected to experimental autoimmune encephalomyelitis (EAE), a model of ST:STUDY_SUMMARY MS, did not benefit from DMF treatment when fed a lauric acid-rich (LA) diet, in ST:STUDY_SUMMARY contrast to normal chow (NC) or, more so, a high-fiber (HFb) diet. DMF lacked ST:STUDY_SUMMARY efficacy in the LA diet fed group despite similar resorption and preserved ST:STUDY_SUMMARY effects on plasma lipids. ST:INSTITUTE University of Luebeck ST:DEPARTMENT Bioanalytic Core Facility ST:LAST_NAME Inderhees ST:FIRST_NAME Julica ST:ADDRESS Ratzeburger Allee 160, 23562 Luebeck ST:EMAIL julica.inderhees@uni-luebeck.de ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 57 ST:NUM_FEMALES 57 ST:STUDY_TYPE Metabolomics ST:PHONE +4945131012805 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 14-18 weeks SU:WEIGHT_OR_WEIGHT_RANGE 18-23g SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER Charles River SU:ANIMAL_HOUSING Standard conditions SU:ANIMAL_LIGHT_CYCLE 12 hour light/dark cycle SU:ANIMAL_FEED Mice were fed with HFb diet (35% fiber, Cat. C1000 modified, #100213, Altromin), SU:ANIMAL_FEED LA diet (30% fat, Cat. C1000 modified, #100212, Altromin) or NC (14% Fat, 27% SU:ANIMAL_FEED Protein, 59% Carbohydrates, Cat. #1314M, Altromin) ad libitum. #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS 13 Sample_13 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_13.raw SUBJECT_SAMPLE_FACTORS 14 Sample_14 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_14.raw SUBJECT_SAMPLE_FACTORS 15 Sample_15 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_15.raw SUBJECT_SAMPLE_FACTORS 16 Sample_16 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_16.raw SUBJECT_SAMPLE_FACTORS 37 Sample_37 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_37.raw SUBJECT_SAMPLE_FACTORS 38 Sample_38 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_38.raw SUBJECT_SAMPLE_FACTORS 39 Sample_39 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_39.raw SUBJECT_SAMPLE_FACTORS 40 Sample_40 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_40.raw SUBJECT_SAMPLE_FACTORS 55 Sample_55 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_55.raw SUBJECT_SAMPLE_FACTORS 56 Sample_56 Sample source:Plasma | Diet:ctrl | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_56.raw SUBJECT_SAMPLE_FACTORS 17 Sample_17 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_17.raw SUBJECT_SAMPLE_FACTORS 18 Sample_18 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_18.raw SUBJECT_SAMPLE_FACTORS 19 Sample_19 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_19.raw SUBJECT_SAMPLE_FACTORS 20 Sample_20 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_20.raw SUBJECT_SAMPLE_FACTORS 41 Sample_41 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_41.raw SUBJECT_SAMPLE_FACTORS 42 Sample_42 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_42.raw SUBJECT_SAMPLE_FACTORS 43 Sample_43 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_43.raw SUBJECT_SAMPLE_FACTORS 44 Sample_44 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_44.raw SUBJECT_SAMPLE_FACTORS 57 Sample_57 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_57.raw SUBJECT_SAMPLE_FACTORS 58 Sample_58 Sample source:Plasma | Diet:HFD | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_58.raw SUBJECT_SAMPLE_FACTORS 21 Sample_21 Sample source:Plasma | Diet:LA | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_21.raw SUBJECT_SAMPLE_FACTORS 22 Sample_22 Sample source:Plasma | Diet:LA | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_22.raw SUBJECT_SAMPLE_FACTORS 24 Sample_24 Sample source:Plasma | Diet:LA | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_24.raw SUBJECT_SAMPLE_FACTORS 45 Sample_45 Sample source:Plasma | Diet:LA | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_45.raw SUBJECT_SAMPLE_FACTORS 46 Sample_46 Sample source:Plasma | Diet:LA | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_46.raw SUBJECT_SAMPLE_FACTORS 47 Sample_47 Sample source:Plasma | Diet:LA | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_47.raw SUBJECT_SAMPLE_FACTORS 48 Sample_48 Sample source:Plasma | Diet:LA | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_48.raw SUBJECT_SAMPLE_FACTORS 60 Sample_60 Sample source:Plasma | Diet:LA | Treatment:DMF RAW_FILE_NAME(raw file name)=Sample_60.raw SUBJECT_SAMPLE_FACTORS 1 Sample_01 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_01.raw SUBJECT_SAMPLE_FACTORS 2 Sample_02 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_02.raw SUBJECT_SAMPLE_FACTORS 3 Sample_03 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_03.raw SUBJECT_SAMPLE_FACTORS 4 Sample_04 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_04.raw SUBJECT_SAMPLE_FACTORS 25 Sample_25 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_25.raw SUBJECT_SAMPLE_FACTORS 26 Sample_26 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_26.raw SUBJECT_SAMPLE_FACTORS 27 Sample_27 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_27.raw SUBJECT_SAMPLE_FACTORS 28 Sample_28 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_28.raw SUBJECT_SAMPLE_FACTORS 49 Sample_49 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_49.raw SUBJECT_SAMPLE_FACTORS 50 Sample_50 Sample source:Plasma | Diet:ctrl | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_50.raw SUBJECT_SAMPLE_FACTORS 5 Sample_05 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_05.raw SUBJECT_SAMPLE_FACTORS 6 Sample_06 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_06.raw SUBJECT_SAMPLE_FACTORS 7 Sample_07 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_07.raw SUBJECT_SAMPLE_FACTORS 8 Sample_08 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_08.raw SUBJECT_SAMPLE_FACTORS 29 Sample_29 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_29.raw SUBJECT_SAMPLE_FACTORS 30 Sample_30 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_30.raw SUBJECT_SAMPLE_FACTORS 31 Sample_31 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_31.raw SUBJECT_SAMPLE_FACTORS 32 Sample_32 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_32.raw SUBJECT_SAMPLE_FACTORS 51 Sample_51 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_51.raw SUBJECT_SAMPLE_FACTORS 52 Sample_52 Sample source:Plasma | Diet:HFD | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_52.raw SUBJECT_SAMPLE_FACTORS 9 Sample_09 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_09.raw SUBJECT_SAMPLE_FACTORS 10 Sample_10 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_10.raw SUBJECT_SAMPLE_FACTORS 11 Sample_11 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_11.raw SUBJECT_SAMPLE_FACTORS 12 Sample_12 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_12.raw SUBJECT_SAMPLE_FACTORS 33 Sample_33 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_33.raw SUBJECT_SAMPLE_FACTORS 34 Sample_34 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_34.raw SUBJECT_SAMPLE_FACTORS 35 Sample_35 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_35.raw SUBJECT_SAMPLE_FACTORS 36 Sample_36 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_36.raw SUBJECT_SAMPLE_FACTORS 54 Sample_54 Sample source:Plasma | Diet:LA | Treatment:Veh RAW_FILE_NAME(raw file name)=Sample_54.raw #COLLECTION CO:COLLECTION_SUMMARY On the day of blood collection, 20 µl of fresh sodium floride (250 mg/ml, NaF) CO:COLLECTION_SUMMARY in water was added to each EDTA containing tube. After mice were deeply CO:COLLECTION_SUMMARY anaesthetized, blood was sampled from the right heart ventricle 20 min after DMG CO:COLLECTION_SUMMARY gavage and 500 µl were transferred to the prepared EDTA tube. After CO:COLLECTION_SUMMARY centrifugation (1,500 g) at 4 °C for 10 min, plasma was snap frozen in liquid CO:COLLECTION_SUMMARY nitrogen and stored at -80 °C until analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mice were fed with HFb diet (35% fiber, Cat. C1000 modified, #100213, Altromin), TR:TREATMENT_SUMMARY LA diet (30% fat, Cat. C1000 modified, #100212, Altromin) or NC (14% Fat, 27% TR:TREATMENT_SUMMARY Protein, 59% Carbohydrates, Cat. #1314M, Altromin) ad libitum. After 2 weeks EAE TR:TREATMENT_SUMMARY was induced by immunization with an emulsion of MOG35-55 with complete TR:TREATMENT_SUMMARY Freund’s adjuvant (CFA) (Hooke KitTM MOG35-55/CFA Emulsion PTX, EK-2110). The TR:TREATMENT_SUMMARY emulsion was injected subcutaneously at two sites in the upper and lower back TR:TREATMENT_SUMMARY (0.1 ml/site), followed by two intraperitoneal injections of pertussis toxin TR:TREATMENT_SUMMARY (PTX) diluted with ice-cold PBS (100 ng in 0.1 ml/dose). Mice were given DMF (50 TR:TREATMENT_SUMMARY mg/kg body weight) or vehicle orally by gavage every 12 hours. The treatment was TR:TREATMENT_SUMMARY provided until the end of the study (dpi 28). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Thawed aliquots of plasma (50 µL) were subjected to solvent extraction once SP:SAMPLEPREP_SUMMARY each with 200 µL of cold methanol/acetone/acetonitrile (1/1/1, v/v/v), SP:SAMPLEPREP_SUMMARY containing 2.5 µM Metabolomics Amino Acid Mix Standard (Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, Andover, MA, United States) and mixed for 15 min at 4°C at 1000 SP:SAMPLEPREP_SUMMARY rpm (Thermomixer Eppendorf), vortexed for 10 secs, and afterwards incubated for SP:SAMPLEPREP_SUMMARY 2 h at 20°C. The mixture was then centrifuged for 10 min at 14,000 rpm at 4°C. SP:SAMPLEPREP_SUMMARY The collected supernatants were evaporated to dryness in a vacuum concentrator SP:SAMPLEPREP_SUMMARY (SpeedVac Concentrator, ThermoFisher). The dry extracts were reconstituted in 25 SP:SAMPLEPREP_SUMMARY µL of methanol/acetonitrile (1:1) and vortexed for 15 sec followed by SP:SAMPLEPREP_SUMMARY centrifugation at 14,000 rpm for 10 min at 4°C. The supernatants were SP:SAMPLEPREP_SUMMARY transferred to LC-MS vials, and LC-HRMS analysis was performed. SP:EXTRACT_STORAGE 4℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolites were separated on a SeQuant ZIC-HILIC column (150 × 2.1 mm, 5 μm; CH:CHROMATOGRAPHY_SUMMARY Merck) using water with 5 mM ammonium acetate as eluent A and CH:CHROMATOGRAPHY_SUMMARY acetonitrile/eluent A (95:5, v/v) as eluent B. The gradient elution was set as CH:CHROMATOGRAPHY_SUMMARY follows: isocratic step of 100% B for 3 min, 100% B to 60% B in 15 min, held for CH:CHROMATOGRAPHY_SUMMARY 5 min, returned to initial conditions in 5 min and held for 5 min. Flow rate was CH:CHROMATOGRAPHY_SUMMARY 0.5 ml/min. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 5mM ammonium acetate CH:SOLVENT_B 95% acetonitrile/5% (water; 5mM ammonium acetate) CH:FLOW_GRADIENT isocratic step of 100% B for 3 min, 100% B to 60% B in 15 min, held for 5 min, CH:FLOW_GRADIENT returned to initial conditions in 5 min and held for 5 min. CH:FLOW_RATE 0.5ml/min CH:COLUMN_TEMPERATURE 35°C #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Bioanalytic Core Facility AN:OPERATOR_NAME Julica Inderhees #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Data acquisition with data-dependent MS2 scans (top 10) with polarity switching MS:MS_COMMENTS was performed. Metabolites were identified based on exact mass, isotopic MS:MS_COMMENTS pattern, retention time and fragmentation spectra using Compound Discoverer 3.3 MS:MS_COMMENTS (Thermo Fisher Scientific). MS:CAPILLARY_TEMPERATURE 320°C MS:COLLISION_ENERGY stepped NCE (10/50/100) MS:ION_SOURCE_TEMPERATURE 50 MS:ION_SPRAY_VOLTAGE 3.5V/3.0V MS:PRECURSOR_TYPE [M+H]+/[M-H]- #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative area MS_METABOLITE_DATA_START Samples Sample_13 Sample_14 Sample_15 Sample_16 Sample_37 Sample_38 Sample_39 Sample_40 Sample_55 Sample_56 Sample_01 Sample_02 Sample_03 Sample_04 Sample_25 Sample_26 Sample_27 Sample_28 Sample_49 Sample_50 Sample_17 Sample_18 Sample_19 Sample_20 Sample_41 Sample_42 Sample_43 Sample_44 Sample_57 Sample_58 Sample_05 Sample_06 Sample_07 Sample_08 Sample_29 Sample_30 Sample_31 Sample_32 Sample_51 Sample_52 Sample_21 Sample_22 Sample_24 Sample_45 Sample_46 Sample_47 Sample_48 Sample_60 Sample_09 Sample_10 Sample_11 Sample_12 Sample_33 Sample_34 Sample_35 Sample_36 Sample_54 Factors Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:DMF Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:ctrl | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:DMF Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:HFD | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:DMF Sample source:Plasma | Diet:LA | Treatment:DMF Sample source:Plasma | Diet:LA | Treatment:DMF Sample source:Plasma | Diet:LA | Treatment:DMF Sample source:Plasma | Diet:LA | Treatment:DMF Sample source:Plasma | Diet:LA | Treatment:DMF Sample source:Plasma | Diet:LA | Treatment:DMF Sample source:Plasma | Diet:LA | Treatment:DMF Sample source:Plasma | Diet:LA | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:Veh Sample source:Plasma | Diet:LA | Treatment:Veh Urea 3989356742 3885581557 4586082209 6092915967 5486199969 4823651280 4869789587 4402388591 3682552966 4347375437 3541059299 4839997186 6520997392 3590843828 5221789730 3601079005 4776926782 5001127044 5748482539 3993909022 3453519520 4324624250 4614123556 4790730241 3522538389 4054002438 4457768357 3398741097 4381701468 4095893245 6042949808 5485828194 6280370325 4527578627 4533777543 5566171304 4535164723 5936467645 4907734314 4527203932 3987427788 4311754842 4233554444 3762947059 3717274197 3665633273 8469106024 3957532021 3681196743 3443731521 3970053496 4289298020 4688488353 3748447611 4069264028 4468205630 3984804463 Glycine 37143891.68 26021206.95 42634725.72 61294693.54 42620633.44 64556274.01 34545605.02 47011963.05 19341084.59 44340675.3 37299952.83 71232824.4 75924583.99 22668684.9 20987106.22 44111937.46 44509766.94 21884926.67 34662661.82 35841910.23 24003905.51 48808801.74 31440334.21 49403518.12 42791767.15 31376813.42 27753309.67 40626454.79 43459677.61 30013710.6 69485743.49 36607570.31 30977838.94 50041564.39 18387528.9 40357077.11 22244738.77 30468347.59 28537324.74 19249904.22 41178704.84 30573581.3 32808443.9 60894045.02 58906873.52 61849291.95 66381914.99 66922502.94 55395969.57 36619171.77 56020476.73 26029177.68 65194119.94 79842691.58 64216684.53 72431524.04 33839017.37 Glycolate 49080967.89 37393717.37 45739680.46 84660135.36 65600712.43 61713152.12 41587876.43 57244482.63 42047526.54 49878880.49 42088756.75 61118576.42 73587572.17 35617192.63 50137413.83 51680625.18 52243410.58 38515735.44 40022878.56 68285930.44 29063199.61 36144004.33 57359844.44 46004892.14 66561520.11 47597579.5 42920387.09 51307740.15 41242666.29 44334798.49 56114207.09 40950158.12 41940252.29 55364244.14 26166695.27 83905001.83 43044385.52 32725529.74 41542565.07 46724409.21 53310463.84 52241570.71 60613306.9 73377395.93 66893451.09 74707077.87 211742370 80967963.6 78016163.96 94326443.64 62327393.44 38146274.9 76491536.93 77008821.21 73533851.83 58653105.91 72314161.89 Pyruvate 37464163.48 16304540.89 49482921.03 95486755.44 39139840.38 29842381.26 49447364.63 59759028.8 17221210.59 34784827.51 13647361.56 21477059.77 66868692.29 30271079.01 26334889.9 39593080.97 60404780.48 54964302.39 18147641.48 14623413.63 16010285.99 31570395.89 70520190.53 57514316 16735336.13 17621504.51 39739867.06 39293941.56 25214905.7 13465097.92 39335894.37 29702479.71 24650823.38 73824815.77 22919602.47 28904193.06 71386900.93 113581579.9 26908020.61 39684980.63 21069303.19 30741039.71 86181693.12 20423685.01 55000734.16 104462815.2 57531236.02 169669316.3 38884659.97 35344332.68 123443908.7 91132990.22 48778138.01 26787365.83 42795707.6 104362565.9 16593882.37 Alanine 466712405.8 339776899.5 598192805.6 956463737.8 702089285.8 801442056.6 403780058.3 670061769.9 159894723 442440434.6 505678271.5 668182242.8 875794644.7 352106260.7 227054133.7 441364110.9 488947625.3 265257983 295107424 377342852.5 307782077.1 847423397.2 540188250.7 873644590.4 595884463.5 423198880.8 688897137.3 776991520.2 677601906.7 464164059.1 1254265920 880373385.5 560096653.2 954718388.1 242698952.5 976517856.3 429905502.4 848109767.5 451539575.3 294658234.4 389504214.7 333992897.9 394299432.8 494782751.2 769736760.8 868582154.2 672158964.6 783383427.1 590474819.7 350231953.2 614731415.8 272304472.2 649220024.4 647833688 567555018.3 749055398.7 259640596.1 Lactate 1842117149 1204481066 1687539875 2963457020 1654895344 2062642191 912486719.8 2335331541 715954985.6 1652148806 1774685106 2120399740 3340166000 1944703135 1350347826 2337967372 1658553464 1235730592 1716603411 1928301509 1822927278 3054668666 1950700218 2099039673 937079272.8 1251899729 1640848404 1382761790 1797855713 1215677470 4271659094 2450193079 1651538642 2192199791 1081474005 4100817752 1500534154 2662881934 1000062441 974732162.9 1533177793 1738702696 1558600805 1756812560 2366017764 3315209925 2035509877 2712562047 2310701208 1597106603 2676877764 1365958867 2623421092 2228160796 1154336811 2937801469 1469767920 Amino(iso)butyric acid 150957048.2 100198916.7 131232104 222111451.7 173029598 179708001.2 118236801.3 195088567.3 74951135.33 167245590 82006176.67 152470082.9 206143381.1 43570761.38 100829878.5 175332073.1 108546555.1 134070503.9 147126881.4 212172362.5 107971045.4 195252640.2 201374153.3 163007393.8 140277105.1 120071921.9 203788628 158642430.9 106307359.2 111916587.6 138712042.8 74694191.1 64846051.3 123928410.8 161922661 199182573.8 92715437.17 87513148.25 104907932.2 107097225.6 149062502.3 132128195.7 164024601.1 142232375.2 171697751.1 119879927 183131137.5 138089064 184213057 97065623.3 135757980.7 88575734.06 184075661.5 83447290.49 91162482.03 66235086.1 92599998.95 Hydroxybutanoate 10449959.48 10258771.3 9782084.212 18922331.48 11356871.84 10973876.24 12358437.53 13180948.77 7754823.494 12100688.01 9330171.611 9733867.062 14318127.54 11360750.63 11202483.31 9568855.433 6191132.654 11850950.14 13566705.87 10873008.55 8680623.229 14438442.56 9164205.984 11816685.49 14882441.02 9003508.631 11071581.96 12555472.24 9894090.228 9080744.997 16046701.66 15240113.21 13756918.64 9081549.663 18530350.37 22242289.85 10854117 20241657.97 10377739.74 8825134.304 11669401.91 11409648.25 10277348.05 8495925.837 11158352.5 14190202.19 7977965.811 19575699.59 12086923.34 12615632.63 15334712.18 10716573.67 17036951.26 12857043.28 11842600.62 10247151.53 10906270.64 Serine 61162030.32 51044386.36 78930715.01 91927816.79 95505173.14 109888378.1 52407714.87 71145509.8 29931240.76 76556525.91 69690077.41 106592531.6 106962903.4 31498696.79 29285358.84 56246304.45 70448915.17 41052220.67 46036585.08 52521797 40198830.81 73560905.81 73673358.32 109475206.7 99811768.18 75335613.11 74934839.5 80812109.82 92460256.81 72423502.73 106370941.4 95189013.62 70786197.53 117602083.2 37238118.29 81097606.53 51619831.08 59573365.19 66665032.81 39121955.61 85225053.43 62558490.69 69965184.64 84082893.26 110103684.9 92364715.31 90432184.57 94972955.47 79397211.46 54713135.66 68657618.15 39397285.55 95761957.2 100460433.8 88790162.61 93676552.47 42852133.96 Histamine 54343582.1 40500084.21 73048906.16 103416903.2 77641162.04 96143315.17 38938945.19 87277782.6 45644257.97 61185851.68 64247493.49 73737683.91 124066556.7 52953833.33 34708314.11 60920890.66 77611525.67 57566460.58 72038797.91 98935044.11 39157546.24 117595590.5 77320469.67 65721630.02 71785947.84 55033886.8 100458813.2 123238518.5 41157046.32 57491701.78 108858305.3 74530445.11 73393564.34 109267692.7 85899775.88 132271150.7 76063182.54 126863512.4 89799040.08 109817004.4 69120057.74 61053371.17 65167598.06 60823347.1 59648461.45 50768588.96 1038529237 62309258.49 51892121.91 45466364.93 71080715.76 65604679.52 86095088.38 95966686.8 51256184.04 62558848.89 54006753.26 Uracil 5913814.202 7143786.101 8051258.965 8210665.534 7441895.248 5457671.38 4436228.394 5924355.282 5112402.935 4319481.733 8469128.743 8497494.131 9062424.201 6722562.967 5199570.341 7636908.91 8056524.134 11778506.97 9355926.878 11809015.28 6941913.642 5488969.692 7218677.004 8202051.607 5234717.977 6859534.144 11121323.45 8982276.063 6444241.826 5892900.979 9573180.052 8495275.13 6960384.687 11160167.42 7961558.697 9164676.892 7000494.031 7576286.596 13916155.81 8442819.554 4759935.975 5618204.742 4638711.124 5640234.982 5545180.813 4260394.691 3696256.054 3414807.619 7326622.206 8286360.257 7776202.187 8348035.858 6753107.463 8739051.341 11347615.49 6532007.465 7722227.221 Creatinine 477181835 370514798.2 425603037.8 466205716.3 515632859.2 527064162.4 367215817.1 543059970.3 212340052.6 448893047.2 370948487.7 490313210.6 854098065.4 149863762.3 428683350.1 475353157.7 439750447 373861450.9 385813293.6 500765379.6 430739864.8 562350579.7 528782133.7 507368139.2 571562051.3 365177760.3 462923761.4 486822930.8 437266863.8 470586092.6 724988204.4 453813393.9 526185925.9 518912575.1 324990926.9 667326800.7 385541080.1 401752530.3 290078142.4 442786014.3 409045206.5 417974256.1 306518566.5 430094259.5 431022668.5 430493368.7 1999422466 213768741.7 364200289.6 231039659 447342487.2 175844783.1 402882521.3 404012512.3 427082968.3 327885099.4 213508657.8 Maleamic acid 5317847.763 4319051.609 4257484.505 6480056.137 4163114.738 6008501.166 3927055.736 4150258.694 1946682.312 2306880.177 410306.5969 188612.0324 400590.2755 234450.9228 445074.4829 183770.0844 546407.0693 403828.2148 210077.1086 423687.6566 12234445.64 18096148.87 9838570.443 11325668.66 8566975.991 4207682.864 5901014.497 9126547.452 6147412.736 4880347.848 510537.0282 137139.702 233829.2459 561746.107 669239.4928 164433.2234 143728.5208 264082.8088 182224.7724 224544.2816 10872620.56 12198044.12 5993897.413 5765220.482 5811009.389 5999768.802 11338125.64 4746343.86 418762.1859 199007.5395 604163.7576 709705.6367 303606.1499 163868.9405 167643.4918 555143.6248 223372.4991 Proline 889507497.5 501462226.7 958876637.9 1682987748 1441933144 2094496648 843993857.7 943456829.8 285413371.6 836723632.9 1205957748 1655929363 1970446112 445655894.3 588986121.7 1045707351 638817182.7 504956559.2 552247462.9 962093882.1 387643863.2 1479263062 1412594051 2024847390 1180371989 916049888.6 1645682586 1317055789 1818126802 1109698844 2024327008 2389335375 1712091883 1624311978 740164446.6 3380237612 1876673565 2825543830 1980296805 1077280799 914167015.5 400369192.2 1212532150 1508175305 2015410856 1259633605 881421831.3 2590481735 1601676317 1244944816 1555617478 655949536.7 1983218096 1053144035 713361481 1304619154 701630995.6 Valine 1110164154 814644418.2 1198096552 2546959265 1988744013 1674663462 868070045.8 1962344061 728112424.2 1253886159 1382764733 2282910932 2409801923 940656963.3 576276290.2 1158817766 1833574666 1287031650 1414921364 1488764724 452220400.8 1549176033 1234737528 1585816966 1001614456 1060326889 1245211295 1097962131 1457738979 1210898284 2736597245 2244531181 2183622990 1478030057 1006211037 3480546698 1572860065 2405027664 1544427916 844936892.1 1081478176 760413370.5 873866408.7 780682166.9 905459165.7 1053586835 1463651345 1156248580 1415174885 827112530.6 1125989582 660503403.6 1428945009 1464370411 1002232863 1083859821 757908973.3 Succinate 49289436.08 33044605.5 36249028.2 65695480.82 50655961.33 87540496.29 54297094.97 49496207.42 20784785.2 93519867.5 50156370.87 56511224.86 60234851.54 52846157.29 76426638.16 189898561.1 39248127.65 31765895.68 46432943.37 40926413.09 36235462.37 65848469.17 41503061.8 34408841.6 45976990.48 31876441.79 46112561.77 26513954.08 57049036.78 25148862.46 79158074.1 117913644.7 28736935.42 51846659.2 38040356.77 118476721.9 45780245.42 85736845.49 26269842.38 24172560.6 36295868.97 67997662.28 49615759.85 34174327.73 61885050.67 333584784.8 43152875.5 216978721 102110986.8 42792690.65 127058834.1 32781567.67 181222708.7 67530860.35 27621249.35 76806217.19 46134616.42 Threonine 150795790.2 114474426 229176876.7 310162153.3 269388801.7 198955130.5 98522583.63 222196914 56591411.02 144954711 161379465.6 199698382.3 281689084.7 114074060.8 62263597.87 101025885.7 153560883.2 89032305.41 100405621.5 114570699.4 64099445.48 203761059 170191248.1 250667324.9 190821110.4 141473706.6 207220905.7 179732620.2 235760601.8 186979153.9 276900615.6 259772840.5 214415831 268258533.2 84037194.93 322516469.5 172336813.9 227626374.1 153567248.5 101638165.5 148020003.9 101076668.4 130495931.7 157091856.4 178199617 171036198.8 164023405.7 187532060 171379985.4 123352398.8 136527752.4 75284886.9 178157083.1 204423373.2 181089954.2 153648310.2 82222445.63 Taurine 387833288.5 187822992.4 282828006.4 475747457.2 402370332.7 271257481.9 311521557.7 300748009.4 170506893.2 230410470.2 383423756.5 446552036.6 480075287.6 167398248.2 182004997.4 308264991 434286789.4 279445827.3 423823584.5 453950998.4 383806051.4 669063391.3 554470921.5 470669572.5 526164146.6 280848518.7 315185358.4 456826520.1 469344551.7 324211706.8 982459681.5 347941462.8 442347589.6 429207601.2 464936879.4 1131586361 740313779.2 497497672.4 346230086.4 263977000.4 336209079.5 205790632.4 332659334.6 409361267.6 351528264 360727458.1 577089401.5 465207853.4 472253071.9 198448627.6 453920233.2 219665247.7 469029245.2 375392910.9 335539539.6 321708812.2 213699590.2 Hydroxyproline 30783268.63 23302892.81 32948911.12 46429492.41 41362622.46 31996587.58 17284719.17 30407785.5 10328650.99 26230496.7 34824166.58 38524666.13 62886539.16 20599421.95 10628235.75 64486805.07 25827039.71 13949261.93 23882397.49 22953676.37 27375144.02 52725791.34 39954985.1 62038493.96 37529739.71 26747401.76 59712772.37 42801500.04 32977962.37 29927878.86 95615947.01 63496503.42 32113893.68 71440055.89 12352523.13 103600857.3 40647960.2 24541961.86 45848446.11 24134809.44 163958619.8 93086638.14 166755194.9 285751002.2 299686611.2 378271176.2 304768955.4 487806199 319001213.3 234888579.7 251496059.4 81740411.89 279890025.6 317673912.5 349932156 377307641.5 174413025.3 Creatine 1911726815 1751619465 2334244448 3171935051 3143718698 2637637018 1681410745 2487452337 1085434575 1990710366 1977011204 2321994963 3336843700 1497811454 1011692534 1856201566 2534279478 1591692533 1673152024 1923154383 1623102267 3175143927 2603437259 2526095087 2092070723 1985420434 1926872279 2413913209 1708306179 1693681625 3022852410 1888640565 1683563720 2813879516 2444216040 2799453103 1946383040 2476938609 2042897133 1708331104 2582933377 2039286159 2811179385 2112386746 2632076907 2126636024 3207831965 2193886653 2385098013 1319506444 1720599738 1616869000 2999621006 2463401904 2116671940 2054837210 1228193947 Leucine 1082809468 894125610.5 1298715338 2719870315 1625425074 1997798864 1117210089 2106919730 837760775.2 1171111539 1867807794 2837571245 2522212626 1272933599 729850363.7 1222456360 1779008948 1683294856 2152783393 2133799078 549486126.6 1807116571 1393977038 1451895377 974988021.6 955371989.5 1358174969 1306656709 1686615024 1330279211 2951327453 2253536025 2019032523 1564621526 1313746903 3443347432 1603188733 3017113490 1730852587 1252673286 857420773 863619730 816880606.1 748578919.2 837300267.2 1185154865 1423348956 1358796631 1566779728 825898667 1419716440 852026751 1859958317 1821395183 854797909.2 1218892430 1069101372 Isoleucine 699492174.1 559289977.1 843884815.7 1488775617 1244448664 1218208920 648782917.7 1052268140 583648215.3 749963639.1 1230500084 1834833457 1841289809 800716560.2 418767444.4 690205439.9 1090848962 873929526.3 1137181951 1053431544 373957215.2 1272386275 728658657.6 795256242.4 607785969.2 669044336.3 827063719.5 686115640.5 1017616101 829577427.8 1788774689 1635282984 1289867244 832439383.2 822266274.6 2397179420 832639794.7 1446262668 906122544 624221789.4 565650007.2 589865173.7 830136337.6 521105311.1 679459832.8 630438388.1 754946453 809954846.5 912387584.9 501368892.5 866134976.6 618035735.7 1049166428 1131978937 562921220.6 662830943.2 616252647.6 Ureidopropionic acid 17985004.93 10376569.08 23805139.91 68639637.87 25187318.65 15508689.54 13905737.8 28860882.26 8662929.833 17260410.15 17875725.51 30235185.81 37147633.29 16203736.04 18698925.66 35192420.61 17792585.81 13521209.12 16412624.69 122835302.7 17679839.49 17460944.67 22319579.16 22702957.37 27001283.23 27722140.51 25539269.31 16361045.3 23329966.8 17190505.33 24219929.27 18991423.19 12259853.88 28140926.1 6807305.241 80376390.55 18446975.25 14489352.12 13105586.45 11659687.08 22722335.18 36181151.88 14834817.37 13518503.73 21672307.03 48138479.19 108181665.4 20094659.26 35529077.32 30366081.8 20818775.35 13126076.2 13622875.84 8329271.922 17567093.18 9098473.317 20337905.91 Asparagine 32164694.53 30037055.67 37572010.38 42441948.92 48044151.39 57412131.21 19853871.11 32633813.5 13470246.1 33855057.49 31907769.49 50861562.77 51156999.01 15739407.86 12795476.71 32147787.59 34039902.73 26221426.22 23913892.81 25032397.72 19597909.43 37612411.68 37921300.4 56187031.42 46636056.95 39617880.32 34705113.1 32163151.33 43525251.29 30459667.57 44402591.41 47770559.9 27499839.49 59089241.95 22175128.93 38810906.52 25826755.37 32214085.41 31253255.83 22136872.5 30144675.51 21788665.95 30163377.06 30957295.14 42730148.08 31364474.93 29550331.29 35033598.15 29284215.99 21288772.96 23994252.97 19235858.25 36664730.81 36628690.77 29293758.15 33833150.47 16562460.84 Ornithine 41412348.92 33377242.45 69685731.05 78525926.27 81533181.68 76286399.22 35050365.9 57617814.82 22191134.23 51491961.13 55124628.57 115513149.4 92025958.22 54906716.67 19536005.15 33618894.43 56335095.83 54951703.45 61423532.44 60937597.7 21476770.64 50653165.47 32958030.97 54342082.4 38877524.2 45371349.46 59045307.45 33184512.63 47252368.86 37315391.62 75631009.35 85182008.21 52677075.57 83132475.72 36129498.18 70645813.97 40091153.68 73528726.29 49847345.91 28315610.22 37151005.03 31715636.89 46485572.92 41039506.92 54045631.78 43733395.26 27218444.41 49144627.97 42573994.31 42332900.28 33143219.92 33991211.09 58515716.29 63210186.78 39155833.76 56132798.05 31784987.29 Aspartate 1538373.93 1186414.248 1545321.912 1147781.472 2416761.225 2212708.558 819366.8335 1602982.431 1581180.206 2043866.44 1507165.883 1549110.819 1370375.948 1137996.696 1314963.533 1660146.871 1661971.744 1099185.869 1959941.203 1810606.945 1025756.482 916390.6686 1107377.492 1091457.189 1856673.078 1736749.352 1424949.138 939382.1123 1229269.708 1007527.851 1354657.071 1322117.709 1627630.594 1372538.923 1093244.528 1171905.266 2647463.929 942249.3737 1443406.014 1133039.536 1567327.37 1126862.624 1319267.184 1285598.655 1275004.15 1743600.999 1027041.706 1658334.153 1296901.077 1168614.713 851442.0733 1135069.037 1403055.458 1213642.146 1455004.138 1479545.834 1108606.108 Malate 38616445.16 14023049.68 11790081.48 13476942.71 12831208.67 38982792.42 26542085.54 15207458.55 9833056.061 162642542.5 21351824.98 46533184.74 26400324.17 23298048.61 87364503.06 138463099 15443971.84 25385199.13 24822073.83 7002635.21 29013042.32 24177839.79 16410517.96 13004804.2 32984258.83 28031088.57 10770103.18 4550973.383 32366954.48 12313113.99 29156663.12 66295269.46 9224596.42 12311613.77 15423496.86 18829728.84 57027223.98 12672486.38 6793205.887 27456473.02 25438252.53 29790218.61 32158266.06 13642124.92 84826395.17 122077195.1 9894817.838 326643599.7 45323108.93 26737961.31 37814866.58 25006682.26 50083956.59 24324952.38 15393763.88 39590966.25 38971839.68 Nicotinamide 1-oxide 12924306.07 14763207.53 27106387.7 56408844.59 25568806.09 27514405.46 10860673.87 30855628.57 12719986.69 21561280.88 33745370.28 34339837 48708682.47 18496271.67 29320253.31 20321904.35 36174384.36 19533010.22 21207432.6 22734716.08 29481378.1 37118469.2 37036551.9 53419089.63 23285434.12 18528425.39 22230087.48 25446370.65 27886672.78 28365083.48 120757177.5 39331443.33 66960733.33 42477969.9 13669907.05 167821601.6 44952670.88 45048238.39 26303471.23 22996236 20750030.58 40433221.29 14178473.98 16481903.84 39216413.64 32859091.34 320963262.1 23966627.48 17637011.27 7988630.538 40060316.47 18243267.77 45014816.1 38508589.58 25851389.55 38722230.03 20602275.06 Urocanate 57319195.74 49384570.39 54750360.54 75669355.33 61544615.78 30679423.16 23307957 152667824.8 52714726.96 55880151.59 74389774.14 40188352.48 57219378.63 15010099.36 23967668.89 39181318.04 65381736.21 43233349.64 38674348.73 38227530.08 39263822.32 49807359.35 78966786.36 65482215.63 52146140.26 36872272.49 81128190.75 60013689.43 57661166.97 47259570.26 83167513.55 63452431.41 60161320.83 47829456.51 52444640.37 94028465.74 49736995.71 65219018.22 36751715.58 43276083.87 63253908.41 28984751.57 44797148.76 59834750.28 46822473.86 66024106.81 127940134.3 58194318.13 49853301.58 47272908.01 49203857.54 36643357.22 77198799.67 52442144.95 66934611.23 48969136.57 44868892.46 Deoxycarnitine 101115088.8 45637260.82 69662390.33 125966691.6 78040117.19 73401489.87 55419451.96 63999860.19 27767980.57 53975706.2 93409247.55 166682861.5 140543507.2 30848653.54 56759512.28 69428932.7 75051069.83 50328095.49 128309239.8 143361481.1 22020527.8 57174602.9 49350983.16 42948334.09 49051129.64 20005133.49 64910690.86 49393137.23 36809345.29 29008256.87 108424155.9 50461627.31 69831200.74 55046760.49 24091895.3 61836198.43 52048433.67 73520291.3 30905031.31 20839744.04 25691272.68 28054432.65 23253902.41 31532100.84 30409896.9 36500181.25 51092223.28 21620672.69 30582667.62 23091584.1 52747575.88 15667253.38 56239872.12 60600978.92 53504091.97 30873868.15 15710341.58 Oxoglutaric acid 32757974.72 21367092.69 20933573.51 44930526.97 33009237.43 142158382.9 78288929.84 47146511.35 15941891.26 70146437.08 46447369.77 45315961.4 69380661.38 35546472.55 80135394.4 77963788.56 34608385.2 18788784.11 29870180.5 26809416.03 45439392.02 66214467.28 30603228.1 44474599.7 38106563.52 16780504.23 18351627.22 21061068.04 46000076.83 23678268.44 82055793.55 121054884.4 35056237.11 33390072.92 28388344.77 55022273.32 25848173.43 46071304.14 13518830.06 15187741.76 43689892.66 48566597.23 19197980.37 32151665.24 49800886.62 152782153 61528175.06 151936889.8 71240952.74 28149757.08 90919964.39 19330358.67 82384191.57 52208301.32 30945991.6 53842905.46 29083650.03 Glutamine 420427731.8 297553942 437283767.7 596282270.1 492006605.8 659509852.6 404336286.5 441181960.7 279036166.7 450917464 452010200.2 664353628.1 750191460.8 266865648.3 295351554.4 459475216.3 470372689.9 318432917.9 420911222.4 536215395.8 256601405.5 538523270.9 437228484.2 418491860.5 445884166.2 352186635.2 423627881.2 450610595.4 518651112.6 390304637.1 739097161.4 451259915.2 443367037.3 535160007.9 312365179 556840487.9 373909302 451463620.3 377076058.9 294288729.8 415798329.5 361899420.3 413487002.1 422382062 419513930.8 428659180.7 555888119.9 480336433 553846938.6 300555159.2 450314727.5 239955842.9 508259346.8 494679390.7 436086834.5 449980864.9 308049404.7 Lysine 542846623.2 460028317.6 594590451.1 727757437.2 560357891.2 718060037.9 433620517.5 571614401.9 264691363.7 515679751.3 566728492.8 805168192.5 846439714.9 425526989.4 284149597.6 417106691.8 470582169.3 374063564.4 499266395.2 716786921.7 491473437.9 581576763.5 616524345.1 878457499.7 655588974.2 584038378.9 1076530409 806204818.7 894812716.1 715211344.3 1112317405 1025149991 753002655.5 1061298214 400856759.1 1070102876 563605527.7 932518959.6 700349037.2 368900152.7 501681725.5 447312918.7 469219388.1 521843211 726633607.8 678818289.3 580981503.9 731798566.2 618315354.6 650684370.6 613796153.1 362383323.8 704800671.7 858411832.6 697824303.8 684577670.8 300578574.8 N-Acetylserine 33645201.25 24896185.92 35850000.99 61258923.86 47467837.21 42682270.94 31771108.85 51131072.51 25728106.85 41375512.29 28548377.12 38527053.37 44402725.89 21992243.66 30881141.17 32351024.13 37669697.89 33215474.71 36729783.55 47515934.3 26729932.08 39323863.35 32507243.39 43982183.87 38564841.61 28294056.39 33797693.45 35775397.65 41886009.63 33779242.19 47877935.79 38523840.12 33972571.56 43228274.68 25632391.08 59378361.84 29973860.21 37676668.11 31319477.47 24326852.12 37339134.49 31623087.86 29681255.52 27616188.22 30447895.9 28954333.39 130269116.8 28766128.52 31619627.06 31031622.97 35918683.22 24958280.24 29968681.44 29541790.2 42627908.75 28857724.71 24875858.92 Hydroxyglutaric acid 53724167.24 35654755.19 44643502.33 54566691 50402694.55 84859982.15 90231578.16 52605897.87 34723366.8 90042171.08 39818533.25 47973845.55 84789565.28 64200214.46 113100600.6 86334624.5 46177822.54 28089165.39 39893683.92 44109585.02 54355244.53 65217778.62 52438790.9 47993285.56 53804456.57 35907778.51 52271683.92 56358769.28 82274840.05 43326753.24 62513843.99 85136324.27 40484168.46 55558009.95 51291101.33 60735729.95 42261119.67 49497150.98 32028276.39 39741622.7 69614414.11 62694663.72 46556882.74 60066892.36 89803389.64 135399803.6 328116808.9 127174287.3 102262075.6 78428126.9 116341762.3 48701055.78 104116024.9 75035178.91 66111043.14 76845370.35 68372847.82 Histidine 566521101.3 378466167.7 572037678.4 947714676.3 695126415.2 828245065.2 479224574.7 617655293.4 422142842.3 598984208.2 671143276.5 943754475.5 962057959.7 499054148.5 362787768.7 696967185.1 470204019.3 577051633 502640880.3 627867743.9 407806711.1 930360750.8 688122467.6 628616563.8 764650699 485698474.2 655115558.4 657056352.6 767063283.7 626932385.5 1132163730 748001017 744114812.6 740305269.4 484915957.1 1040195234 638288415 757894758.2 571087219.9 492608951.2 573974092.6 601370255.9 518823667.7 565987791 603520422.4 606515449.9 609646082.1 707084707.4 672977366.5 468152536 698313626.2 349673675 655453670.9 659993463.4 576860965.2 628941920.3 450813889.4 Allantoin 221477991.1 167981904.3 242781126.3 372894867.9 290448541.6 267424329.3 226675574.8 309498672.5 177878332.5 334241141.9 248446116.3 296942503.7 456201420.7 193748780.9 285897092.2 298709017.9 233482956.7 235471742.7 222588030 277552829.8 257626343.6 375272444.7 243025161.9 277281974.3 220832578.4 214008048.2 179106854.4 223098635 216837940.3 155945470.3 329467220.7 269568724.8 146785859.6 240404956.7 220645293.7 302734318.2 143855783.1 184693740.1 146990216.8 184404801.4 237042607.2 273880665.5 206324015 196811283.9 261348059.1 170345341.2 708886451.2 209091226.6 189017337.4 115277263.2 188808931.9 146284421.4 140477168.1 150859640.1 190140510.2 124037849 152262257.4 Oxoadipate 3359622.441 3664064.548 3269699.15 4689368.319 5617676.311 10194077.08 7418355.434 8947632.079 2078595.472 7453638.018 4367977.827 5771633.913 9305972.657 4760951.048 9807355.486 5823672.409 4597397.699 4438091.882 3951431.755 1702854.359 11056482.59 14186656.93 5110577.365 9910003.397 8687564.773 4086686.006 4451619.475 6786032.611 9048760.144 5543957.029 13990529.53 22883873.03 9440047.855 7440443.898 11424781.28 15063797.42 8980992.941 12901378.01 4038653.669 4142212.001 11154753.13 8223884.173 4987608.034 6994467.482 12008621.75 12975599.33 66838430.85 15252460.68 12089348.98 6031161.151 14816805.5 6438438.859 13032970.97 10861638.45 7624185.723 8393962.04 8073554.602 Aminoadipate 3759622.599 3652175.904 4336570.825 5268897.504 4924479.569 5287709.98 4087840.146 4518513.723 1584418.453 3490332.596 3486809.902 5382657.241 7342015.407 3721307.423 2850866.343 4048658.877 3172826.825 2907277.122 2773790.458 2754767.984 6713541.675 9394239.478 6738710.763 8177303.528 9483932.727 6894111.215 7197841.391 7999424.098 6132914.903 5830265.102 12675443.98 13686977.92 10631921.3 15561161.95 5356334.799 10346256.4 6993128.915 6364298.931 7375921.963 4244930.108 5967290.633 4909670.959 7025903.587 6866465.299 8064611.341 6881330.732 10224816.2 8675385.309 8506697.445 5997906.669 7660316.59 4760537.288 8243797.806 8467617.154 6603748.336 6904206.426 5477604.501 3-Hydroxy-3-methylglutarate 8626601.177 5879381.83 8967358.799 15084399.56 9082947.453 10113994.75 9044399.191 10314373.98 6739848.01 11687875.87 10647106.55 16861204.51 13418296.14 9392887.471 13409186.88 13112250.37 8073197.161 9213567.727 9573169.077 11837722.96 7319128.745 10628864.97 7181738.142 6719249.149 7273801.433 8046979.97 6504836.106 6793747.24 8395672.973 5797429.916 11340295.01 12932865.11 6501166.255 9465762.004 9480405.984 13716535.04 8018097.738 4393181.675 5923201.166 7905504.29 11953650.79 11138105.03 9807705.169 9572207.216 11815532.73 11398434.06 12406143.83 15753423.11 16134601.47 23923626.27 14671578.85 10907248.93 12709333.06 10365241.31 11694268.73 11311041.75 15193139.32 Methionine sulfoxide 6217613.323 2426987.187 8114588.136 13059673.4 11060099.94 12224478.8 5180349.635 11701407.64 2591655.923 6021865.401 5329985.859 8769331.262 13691082.56 3334901.03 1728591.768 4380365.443 8613795.094 5480364.695 4307937.877 7848354.911 1481575.236 3731374.573 6296222.371 10417948.12 4757942.876 6251031.585 11176095.84 4725961.352 8821499.798 5051334.411 16623477.94 10518627.77 12434175.36 8978934.561 2302089.775 22641015.21 7462702.919 811201.9773 168850.1195 4188465.413 4844096.974 2617185.757 8255643.113 7989158.899 9627806.709 12632542.73 476737.5083 14478682.17 10044738.08 7637196.602 6080602.781 4006322.897 11377542.6 10925946.35 9614707.84 14280757.22 6139340.161 7-Methylguanine 15799411.77 13563443.49 19879811 36883164.38 21572389.26 9950434.813 13814027.54 27444265.49 13743832.04 21329417.07 18497441.04 27737370 43253725.6 7433171.504 23523533.35 23201948.42 17167219.57 16787928.14 24445685.81 13181121.65 19679236.59 20057578.84 30375027.7 23291099.88 21298988.59 19314507.65 23510291.34 26855285.61 25537948.63 18123320.78 63295565.76 31342648.15 32523846.2 32783317.07 17375581.95 48904217.04 22390485.71 17187463.5 17923479.17 40244511.99 23174068.28 24138155.04 23343495.83 19283614.26 23137652.06 22487189.95 244923269 23245864.3 23643746.66 12140257.7 22255296.22 15556307.19 30342536.9 25324064.88 28992410.47 16659232.29 18871561.31 Phenylalanine 527102180.5 495238989 750013110 1447005067 956193803.2 979326734.3 557490136.7 1014695336 412692831.7 650885930 684534514.9 1019887945 1057549188 589131955 372366105.5 609834508.9 826001978 639665371.3 666968905.1 618980544.9 381058230.5 823367366.3 793061541.7 844346810 564808799.1 551415170.7 612397691.8 541902722.1 607716915.2 481982989.2 1293988005 909584550 566263312.7 608930842.4 542842693.3 1359128117 563000914.8 1131587116 454968075.5 516853697.6 409126755.7 375071166.6 354291642.1 331429498 343256130.2 478211016.1 437747251.8 404682972.1 472377739.8 244051299 462539396.7 287908877.2 557800499.2 449149871.6 255176339.3 347233263.8 334797437.1 Urate 130059477.7 131216700.4 155704013.6 131786034.6 69960657.63 92966379.16 95193612.23 98972670.26 55259635.03 163160524.3 132618462.6 222435550.4 91366487.58 143102447.7 121240320.8 199001364.4 118214002.1 105605130.5 191358573.6 143181878.9 128957309.8 142845944.9 231342120.6 100747272.1 64858913.37 108426160.7 150407182.9 88870302.13 216343990.1 132380793 121624374.6 157947140.9 46558626.05 71454841.94 107911084.9 167983538.1 148184318.6 107677650.9 65698272.43 121144548.1 143111813.8 278996833.9 126328260.8 125022223.1 138347487.3 286256425.7 61115887.22 201927847.6 177555315.7 98739998.19 166581803.3 106325338.8 147161931.8 194068861.5 53301709.38 110634353.2 163769563.4 1-Methylhistidine 74499800.5 89672386.05 68118630.45 165503417.1 134523021.3 97217422.17 79138668.02 103461566.1 51142011.51 71617883.7 84978504.22 113335243.5 136888967 66412536.58 52974066.01 75512777.54 102812807.9 82738932.72 56832719.86 92702987.43 113781610 191365789.6 136477234.2 156951425.3 116969850.8 68642485.98 57749221.29 118381935.2 94033494.74 75091415.34 112189349.5 90341346.52 60859317.41 140197788.5 95482891.13 139082833.4 37818708.98 60798435.32 74036491.71 49267655.26 84367163.71 73299575.46 105459245.5 98349908.39 86380075.32 63255947.6 113596828.6 73204006.29 76447167.42 48476927.97 90942066.58 63411179.62 112949799.1 106295499.7 90442945.11 66133213.45 41271422.77 3-Methylhistidine 3011353.576 3252345.021 3569473.069 6566415.307 6633043.345 5524216.419 3015425.532 4438475.458 2430262.197 4884069.987 5325348.96 7367096.339 7931551.978 2952774.116 2125578.368 4753489.38 7422885.703 2887510.051 3163881.318 3109334.948 4939234.504 8848371.748 6453216.14 8222263.386 5684838.478 4712844.002 3510346.429 5009052.428 4389853.949 3285957.62 11027530.97 4982086.891 4283229.643 7770306.073 4115629.675 11008314.63 3837467.391 4387262.685 5456780.363 4168124.666 4509605.956 3665363.519 6004192.175 5473349.762 5477791.65 3755063.562 7680291.594 5599301.758 4482955.033 2040072.455 5244529.459 4198957.813 5513470.358 7569143.055 3864525.166 4686718.96 4036620.351 Glycerolphosphate 5312103.473 2472597.494 5223213.623 2637074.934 1640200.531 1723817.53 2842366.226 2494937.649 7091724.623 6071159.507 4986286.341 3066175.152 2514747.183 4285739.21 3851451.375 5572152.107 4421996.331 2730539.404 4170223.161 3048486.038 3992023.87 2832238.157 4872559.496 4167061.113 4797787.055 4121422.078 4808079.586 2926152.092 7197886.045 2992657.05 5330057.462 4270705.316 2491580.662 2159426.448 2095156.635 3687763.295 9441330.794 1388275.596 3125750.816 5152840.1 5876584.107 3435773.288 4917709.892 6545055.897 4862265.959 7388368.247 6477913.684 5111304.499 5022453.971 7743440.676 4551119.863 4547774.394 3741084.809 3146799.982 3862625.661 3562528.202 5616264.073 Arginine 55970904.76 47101539.49 77702743.15 86350863.17 91019065.86 107722271.7 52085868.27 74092580.06 36449074.83 57306293.39 107651551.7 123667931.8 140068337.8 81453343.38 33944050.38 49218142.88 56063336.08 49318174.37 63339427.84 122969170.2 53989196.84 79261765.82 54974751 77525888.05 54070390.48 50613864.45 76447971.54 67254766.61 60825808.58 53680998.95 103056359.8 81701087.34 73658274.34 94744590.81 58898759.01 70090786.67 40359362.81 67463439.1 51674625.59 32642078.79 52380216.69 58373500 54142665.52 53121222.97 71709712.46 57163958.49 60472036.29 50280151.58 52919086.57 61194293.42 60130856.9 35761874.06 68354492.2 86310279.83 72995981.21 71013471.17 32765651.76 N-Acetylaspartic acid 22054197.46 21865143.36 18324102.08 30273521.54 24200011.57 22099428.78 22180092.65 24767404.25 18666038.41 30339020.33 18964393.97 19149453.17 30407117.23 15377084.29 20767080.02 28930479.39 17019408.18 15417669.22 14736584.06 12960909.11 24109635.24 27987935.42 29979392.02 25581788.56 26317619.18 12743699.66 21268169.84 20942078.37 27120759.88 22058243.61 27199485.87 35682077.05 18359007.49 18396477.3 18908452.39 22588898.83 18308515.09 19215087.17 14378807.18 12733759.2 27680341.29 24941478.66 19115102.06 23876952.24 25592496.2 39748881.11 40391527.48 31717156.85 29942329.56 18639185.06 33393185.85 15722262.48 33994643.27 23982841.17 20676108.67 21723943.56 20668261.76 Citrulline 94658037.18 77881593.77 115809511.8 160169183.8 157232851.4 217445305.1 93721501 251479042.1 96639846.87 113390665.5 165850377.5 173006132.4 246041833.9 118752087.6 65909677.1 131599664.8 101208851.4 112770465.1 155835719.9 120167381.8 100486828.3 129913811.2 101026894.4 126967001.6 105497933.5 120157841.8 97580420.85 198537085 133304631.5 102762329.3 176455337.8 173708462.2 140889674.5 159565592.4 70773773.64 204631998.2 127156753.8 226811816.7 78592269.58 107867062.8 115843563.5 103116328.7 101633818.3 106251540.1 162861202.1 98862332 171805923.7 136292417.6 144049887.9 81648257.47 139546959.8 100816814.3 124480260 143407909.1 147621764 160763223.3 83163879 C6H12O6 1790388667 1542612705 1575471663 2044558501 1664710504 2205370966 1625170738 1997109713 1503116504 1911578180 1529526163 2216317292 3045742138 1318245233 1293203577 1843703046 1515860403 1396703057 1555400504 1566097267 1469485107 2660613477 1543014558 1822204859 2028000364 1477802940 1473573928 1874667199 1765569751 1689446146 2649071187 1600408003 2118688188 1992959323 1227153005 1995946269 1542273167 1497371584 1590734081 1471775936 2209786665 1860400881 1869501396 1670082074 1766762113 1771795722 2174999219 1703536342 2105814038 1429775864 1928042669 1179594992 1608673456 1688645700 1854589054 1376912556 1556771970 Tyrosine 54731798.29 37599782.97 71632718.14 96706365.54 75075527.61 99960623.87 37181354.87 82891428.1 27490909.97 81078234.78 62338158.51 85468283.05 123059636.6 51080868.06 19563761.04 59530747.36 64016285.63 40251670.33 46699692.2 45064868.38 42900344.37 82324220.5 83547041.46 111739613 66736905.26 48007825.68 70071245.71 55592073.74 69473478.39 42401868.74 135895121.2 148833482.8 52579155.32 85727609.32 21912508.28 120229602.5 58620411.33 89196471.41 51750980.66 48049896.66 52579419.15 46744862.32 47536786.53 45481733.36 75849414.18 68287805.16 51853230.37 73994500.4 61856245.42 24212797.24 56478199.27 28783560.69 71316777.18 64986194.49 55625349.26 51462921.35 28605167.36 3-(4-Hydroxyphenyl)lactate 47519183.5 26768386.42 43461658.59 68576021.46 37519220.7 38625146.18 38520164.15 53008442.84 29840154.48 61388853.21 26103189.49 30722827.8 74376513.97 31941964.82 38914439.86 69215795.19 33649655.3 29039139 25540360.65 23443952.06 32763253.85 41974333.09 69275692.13 53180412.92 41232302.34 33555330.28 28940662.15 24038671.05 55435484.55 35115440.91 76760356.18 73257045.68 37924707.35 51135158.3 28039339.88 124934256.1 50947124.88 63367675.98 40199641.22 30353106.86 29512378.72 31560143.74 38379561.08 41200899.7 37734366.04 35567948.93 38444445.64 60656658.62 50011331.39 22779134.86 44611033.6 30034862.86 40997984.03 28870619.86 24159648.66 27201750.94 32149045.37 Phosphocholine 29183967.03 12668930.41 26620088.73 19090704.93 21477529.2 15027430.66 18351741.24 16537061.41 13815056.94 17876698.77 17018077.07 19094790.57 26413078.74 25366822.78 13621526.85 14298733.73 20003906.95 12162380.91 19985944.56 17952225.98 17674310.28 14358912.78 17325295.47 18260252.37 31804322.1 15311580.8 24305707.77 15708449.61 34310776.44 13951273.88 37822132.96 13437225.61 25202053.76 19224524.18 8394978.205 22896275.18 7442658.417 14840586.49 19911931 15567647.84 26223025.76 13855065.95 14367791.36 29499175.79 17741022.89 25834176.29 18227246.89 18249700.57 28811424.22 18272875.74 24909880.3 11257620.14 19414948.58 13814414 21110586.66 18528885.6 16619900.92 N8-Acetylspermidine 5436744.845 3397667.549 5429389.992 10138139.67 6852814.714 6952668.236 3969557.448 7852712.149 3402693.766 5371017.839 3789871.948 5923528.416 10896751.44 2079002.617 2307385.708 5378752.673 4571897.206 4268724.823 3380026.211 5721442.237 2840291.554 8383126.099 5469089.707 6431363.568 4336842.245 4883340.56 7590757.217 5009360.148 4421549.121 3153511.163 10784494.75 5111397.963 4288161.614 5775043.436 3675508.399 9111503.723 2673716.614 4580236.96 3447982.625 4663233.327 4462046.629 3444143.231 4034897.013 4890734.438 4128268.724 3870863.146 26960617.27 2908342.308 4946598.493 3304576.589 4207727.924 2930444.421 4230429.043 4529988.749 3435863.375 2645558.958 2907943.763 N1-Acetylspermidine 14925533.1 11484783.11 12486670.08 24288951.72 44386160.18 20667801.08 12361560.48 25885173.64 8869259.932 18018728.23 11121796.91 12978305.17 26368764.06 8500837.989 8934007.753 11316868.81 10884863.93 19229894.79 14578629.24 26609050.34 12133362.3 29895693.75 17975885.32 25894073.48 13852929.58 15594241.36 36282520.89 16930762.41 17013147.76 9494951.782 28486342.5 16586682.29 9060639.733 34726689.88 17114268.35 23337168.59 17650090.37 14734105.37 20210258.92 36401852.43 15001700.63 15841270.98 17808714.76 12196414.97 16272761.13 9763043.439 166510958.4 11587305.58 18829125.96 12087856.38 12530604.16 9121135.272 24416613.08 14359695.89 14244608.59 8096749.253 12382911.39 Trimethyllysine 82923004.5 55687224.57 95641527.68 209803924 152067994 134368723.4 82679221.59 117186637.8 70096766.66 102723516.8 76070331.37 130550715.3 220246457.5 57428278.17 78780161.55 86439233.09 94225167.58 104473803 115927224.7 115929892.2 61205127.29 136970862.8 93163666.26 118664483.5 88596730.67 64774340.09 66753550.89 99110271.11 94646006.28 68364532.76 192872897.9 104415233.8 113398856.5 135681068.4 69928001.1 154219441 61516121.63 99867179.11 52795066.45 70093073 83210261.33 64973279.25 76279964.77 79666707.37 84614472.31 69233754.28 242192374.4 82850722.44 77834134.23 36038564.41 81408515.65 51187121.96 95481658.48 84958292.5 76930190.55 59674648.07 48545619.03 Kynurenic acid 9870056.315 6749200.275 11534360.89 14795485.27 7881948.355 6815428.656 9068787.169 12043780.46 5618657.064 6969502.667 3873261.269 8365061.888 21463905.9 7586433.021 16437980.58 17836921.41 10412982.32 6018935.515 9557639.071 5878615.087 3837419.626 5948775.301 12273315.36 7118532.756 7067137.218 6430713.209 3075813.089 3126412.321 7500314.684 4789096.738 10085044.06 9657191.078 14699243.53 7977420.201 5898939.3 11196810.33 5508178.224 6644497.753 2595100.183 10708956.33 4723441.972 10727471.35 6046030.73 5634998.658 5191268.137 5334728.851 70299943.61 6166644.348 4547507.661 2765191.098 5656621.163 3189352.849 3651527.813 2210160.733 2377806.237 1874236.855 3600764.079 N-Acetylglutamic acid 37371079.27 19987510.62 48527692.57 76321163.42 45034577.38 62015993.32 50831882.15 69932144.06 17794905.93 74883553.54 39635063.16 45651750.58 58409453.62 54585130.12 76405108.84 52255983.28 65535373.11 35062661.3 28785430.72 17836728.69 34471270.07 46379772.16 36260096.88 64087751 27844059.36 22939949.27 28334719.92 18092993.36 47339430.87 23410408.3 71193589.54 95313577.34 63347854.46 43497988.55 25937856.45 106937386 80724717.96 78256771.45 35406136.29 27057077.1 61849264.37 42193143.14 36871152.83 32514037.13 60234973.68 68830132.37 251445455.4 95569044.32 98575498.84 60224160.94 62197400.47 32662770.04 55200345.06 43342005.79 48368559.75 74459318.87 50110362.94 Kynurenine 9766716.402 8665829.763 15011047.48 19692678.85 13182212.3 16677987.94 10261790.19 23122864.37 8165101.15 12306683.51 9352430.784 10204486.82 32260914.09 7973762.4 9077751.039 15938474.07 12817290.95 15709464.87 7780615.155 8673965.264 9400361.329 13917474.97 14399695.1 11911340.66 18171893.38 12986630.18 8346294.165 16862344.23 12227096.58 14924134.78 19247856.01 10243932.7 12876214.81 24381591.38 7830021.098 28792722.73 9477916.455 11461383.99 7337621.885 11198755.81 8561025.122 12500061.2 6993919.875 8093553.091 9296922.523 6576961.222 8582318.5 5565351.935 6788626.22 3899172.43 6303279.931 4491439.921 6507683.839 10211887.14 13641747.24 4621482.372 5053013.92 Ferulate 2474432.342 1260315.306 3880034.338 7286122.699 4201713.322 3475278.119 2504046.323 5886044.533 2656227.238 5344460.02 2064786.995 5030787.456 6582952.04 2375520.418 1191798.457 2549324.353 4214507.599 2720295.275 3311460.358 3810929.787 740556.909 3025317.975 135907.6939 175344.3421 348919.6509 1556593.835 117491.8116 101195.9628 78796.94025 29850.81897 2453834.102 1738652.208 101319.9026 519378.5766 1163558.477 369965.3025 144100.653 309153.0092 184497.2669 559141.2648 55705.96045 23419.09466 116934.1131 166325.8691 217007.3964 253225.8736 4121255.717 396965.4002 233533.4726 50469.71069 50817.15001 152795.4168 497145.9452 534445.4432 133173.5958 209088.4541 61918.60724 Hydroxyhippuric acid 283805689.8 254462027.4 272505533.5 438115334.9 218327367.3 208634823 261398642.5 257403162.6 103802424.5 142018673.5 62144048.51 139993541.4 359885803.5 96261043.17 172794735.1 226149956.5 215701954.6 171060932.2 219745801.7 237514333 151676846.5 289486934.2 350358188.4 234374382 125709868.6 118094580.4 127537455.4 159616693.7 197900779 163672641.4 356998760.7 198007399.3 173880333.9 198095526.5 160825752.5 332913427.4 188209233.6 98822036 126881331.9 182517041 197499229 249977575 193055006.3 354874260.2 248221992.9 310101784.3 527583895.9 276935947.1 336659930.4 185140689.7 338288102.9 264384010.6 356725744.1 238135453.5 229624144.8 285880153 203933950 C6H12O7 sugar acid 28933083.68 13335552.98 20161055.85 26417959.21 30806885.55 14890371.4 14726253.32 21616028.29 18170861.86 36400936.01 8619022.16 20288205.92 42142173.23 15212321.1 18643472.13 22045898.81 17417430.35 15306170.07 12860965.76 22896588.04 12002397.49 19842545.82 20295294.59 15405964.5 27639852.22 20262544.97 18026594.58 8335065.569 22522791.69 15259442.19 23595560.7 12760233.26 12149064.43 14158257.04 12043330.3 26891359.6 19149238.76 7772739.562 11299747.67 12445823.31 38365366.16 20023967.62 36725460.84 18344320.88 30004169.51 32184736.13 85171189.18 28860697.56 29204234.91 16796114.1 10806617.92 10567176.86 11076724.93 8475327.741 16983383.97 8452824.026 14636990.75 Cysteine-S-sulfate 13682403.02 6684695.041 9472479.946 14537032.25 13564457.01 24672350.26 12576003 15141480.28 5619575.55 12167329 8294332.889 9746829.974 17515206.05 4862125.951 6851485.112 17839317.2 15497993.51 5521382.324 7565058.278 7706804.216 9050062.614 12117318.62 20433745.33 24972958.27 13953593.97 14591764.61 13576358.44 8879017.053 10650511.14 10051103.62 26316739.01 7527110.414 13787266.84 11728385.33 8724099.622 6379152.028 9664892.994 17686294.39 10856767.99 8298246.16 20001474.72 11653264.06 15676550.98 11244820.01 12969001.05 16123177.93 15602352.23 17009290.73 14734389.56 7118152.823 17329955.92 5311071.102 19858048.54 12109693.45 15214183.96 10456649.96 8579869.714 Dimethylarginine 55053025.02 54089545.89 89964469.11 141963914.8 80207421.41 72225484.33 54933635.84 66774042.33 46087550.5 88657658.2 84246631.19 132617837.9 194674009.3 68303848.41 45393840.75 114100925.8 81022237.88 63037288.76 84469785.13 100673145.7 70748780.14 105495698.2 95332000.35 118858909.3 90618824.02 89155578.16 68929070.57 116873875.4 108258239.8 65018585.23 135614071.1 111073007.1 97723180.24 107244203.9 64606472.13 159214264.4 65224706.15 64443321.46 73271428.69 63151545.75 78830280.43 82140178.56 68638290.27 75294519.42 107024536.9 83661361.95 366748323.4 68591125.83 66918144.98 63675702.97 100412644.5 66897687.25 66849894.53 66753836.26 125277301.6 66457455.48 61078705.02 Tryptophan 75445851.65 77317069.27 77226038.67 109171766.8 106638450.4 118186808.6 69146548.52 120113513.4 59805633.62 63338118.74 93875505.66 94360396.91 97984177.13 56218178.98 49333401.82 85844769.11 73830866.65 62769912.75 73184934.33 74048893.26 44902742.13 78507332.7 64327941.14 63680191.45 77767817.95 67642068.97 48980306.17 69586806.25 57089342.86 58228694.25 112340892 83995075.66 64481823.13 77787666.34 68028743.8 99275449.23 52721873.59 62083342.03 46039152.91 53838279.48 73007482.49 52347434.8 52053118.23 59318730.77 56820186.89 54238834.6 63402012.47 49361593.87 58850692.65 31469874.56 56844033.76 45994102 67193905.09 86130475.79 45124976.06 51864004.09 55904984.59 Indolelactic acid 48644374.41 19252836.87 21859066.63 27351863.19 35868565.14 29422986.07 36209465.38 35975163.63 36329683.23 30484753.98 28494270.63 29235723.37 46526637.7 23858956.25 66364080.39 26417602.16 20609252.56 27492310.02 21333210.91 25436838.21 21286783.07 19173037.71 24368472.73 22457584.29 24815728.88 25070872.3 16229705.95 21287977.84 27869664.51 23929063.14 52491582.23 59139671.34 82179822.58 33002404.21 41408146.12 50031362.64 35851969.55 30086611.92 32144821.76 21873440.82 19896136.59 32395407.02 21709799.53 19417404.28 27877041.13 21312443.16 27019604.33 17625628.54 29169263.62 21820348.58 56047793.07 20451753.35 22072749.38 23817707.3 18174394.27 18319569.37 22890040.2 Indoxyl sulfate 1306489957 492693147.4 1414870361 1187795251 1042385927 1655350313 1709307685 1777057044 727385683.2 1465115999 1381924295 1535751093 1598702323 1706226982 2135736135 1203155399 1414446702 1035050743 1548731849 958794441.2 1085722141 1060934166 678840023.5 919978950 1185757118 1344362421 675664013.6 843629025.8 1264432189 1060554282 1543780995 1162296878 1436963066 1146195115 1031474666 1349434635 1426313383 1057366164 1009585140 1372771069 1054001979 1538277891 1065514539 1242816452 1361848167 991944330.2 2681660766 1337760118 1202019552 936212060.6 1054571285 1044869464 1001680963 731687811.1 1153732011 906370821.8 919208909.2 Pantothenic acid 40075543.34 32561979.63 37032731 68977819.85 69375235.79 55159385.76 41771873.69 59776265.8 32102366.65 49337773.9 58452136.96 71359680.67 81212629.05 40862036.05 34877692.26 59203513.2 68192622.38 56285105.36 67174898.01 97430565.21 90676147.35 113078186 81919124.41 126873596.7 78591691.51 67019446.53 105615738.3 104130817.6 78752203.69 63958388.79 215395951.3 161841860.5 150341943.1 161342092.6 91640624.13 231339507.6 102169859.5 138076918.8 118952294.5 88672250.38 69989294.29 56855991.26 65576455.33 63949223.79 90248188.57 76132808.01 158756372.8 73464548.6 104597911.5 80855885.61 100770515.5 81971247.55 97905353.25 98854306.75 87272665.49 109357625.4 74523745.76 N-Acetyltyrosine 4444331.856 3940369.592 5636215.887 8697852.5 7829763.689 8239906.377 2437045.744 6063253.054 2645088.868 7597145.558 6026325.022 6080284.968 7743974.954 4976248.6 1293549.545 5215582.226 6882670.337 4692393.842 5101324.492 4591271.048 5946445.887 6245908.614 13494976.59 18770479.32 6853648.179 5642733.543 6138392.581 4948207.34 5616153.183 3641414.196 11411108.12 15869382.48 4375569.952 10682457.95 2571733.967 16032073.65 5333205.385 12778584.29 8055070.49 6766687.475 4721762.603 3329546.183 3875373.694 6056894.52 6351715.023 3854687.777 2444122.285 4503579.445 2939845.887 1963609.467 5957541.261 3129013.825 4941841.082 4387802.651 4361953.515 3552386.894 1343352.042 Carnosine 4685605.234 3937773.723 4658711.383 6791975.629 5733943.822 2554236.69 4361998.653 7630482.999 4356486.396 6409298.429 3343845.033 3907322.368 6597578.852 3935726.318 4662810.021 5565546.843 3201555.129 3946940.499 2081592.471 3183788.078 3593790.902 3102714.563 6961968.177 3968846.898 6123707.654 4043271.151 2773035.664 9666337.869 6333916.003 6408241.912 3205105.502 2452112.832 2125420.898 7894632.919 1798052.459 8397266.026 3746978.994 1686238.529 2544447.368 3566306.106 5709316.001 3351350.296 1440474.529 3449711.506 4351211.576 5130991.395 2607700.542 2429666.159 3182159.952 3282139.089 4693563.959 2021986.372 4933295.169 2968066.477 5279171.192 3511456.053 1281140.708 Prolylleucine 1288720.119 1545837.262 2255104.462 3089190.813 4127581.975 5491787.068 774033.3996 2323521.765 811657.1353 1510205.431 2566431.676 6308223.441 5262086.107 908179.1821 692117.0286 2056761.029 3258406.184 2091221.573 2603672.66 2016936.512 1024784.861 3748598.19 5005399.519 10424105.07 2083239.855 2640084.473 5325141.252 1886416.076 8214625.115 3646097.858 9082170.33 15926852.17 9205032.342 5383498.787 1525189.903 18658770.65 5849226.761 19597238.87 6003133.428 6042861.116 1356259.583 889002.5987 2028466.272 3106354.213 2731669.295 3989602.126 3588402.631 6555586.414 3410149.571 1634563.831 2330553.95 3138009.303 7496760.677 3871668.798 1133330.009 4233683.192 1120704.322 Ketamine 21558177701 13252637605 16942425773 12586000675 12004751166 14588983127 16858214441 12818298899 18099016769 14453537773 13206431162 12804985687 18536422899 22947781684 16775237978 19762892730 11220104959 14725682691 26253316484 20937577563 15069755407 16984920988 24842179127 15868471001 11819590870 11275485437 17932460135 25921477491 24217887539 15876094263 18409229217 20059145708 11318044224 16857433357 25679244664 16708752733 19858353723 12503153810 15730677490 27033629486 14902146742 18393919913 20684716074 27475594654 18767048246 26593770862 21480413797 29616742318 20372815057 16402783384 22165821160 29301441474 28824611630 16226753418 19089505867 22132000964 22906241923 Anserine 4094978.366 3597834.882 4040834.837 5002513.086 5317606.437 4972698.472 3414571.395 3850714.566 3173969.513 3822103.759 4128639.965 5837348.6 7641667.498 3043715.598 3153908.561 3628499.014 4969630.815 2079328.034 2831454.266 3936639.826 4158795.098 6485964.201 4951484.598 6743197.573 5545970.471 3863326.27 5875186.609 5317811.286 4337438.487 3567170.75 7225501.167 4528354.635 4626802.447 7641090.036 3349634.922 6742138.156 4011539.141 4089145.502 2705049.187 2605745.411 3579516.772 3120585.311 2994619.369 5463323.674 4729758.879 3741058.058 5182095.15 4235796.853 3879263.174 3346880.981 5174222.959 3190038.235 4438240.605 4770387.668 3935424.242 3359110.036 2484940.968 Thymidine 8249675.247 8774232.539 9744154.549 15638914.25 11303988.95 7371800.269 5388667.736 8829317.492 9331481.614 7478356.752 7045730.788 7546562.955 12790797.24 5354800.162 4777415.738 5330963.249 7453477.548 9917661.452 9015256.976 13209255.25 9512425.007 14185372.23 11834478.82 16637185.57 10922878.66 10620634.71 19979632.09 17786320.82 9757490.339 7985757.929 14506434.08 11607777.4 7806885.8 17297978.65 10721197.69 17297620.34 10050190.86 10399111.13 18972252.24 7813730.177 5601967.418 10582876.88 8042298.341 7776882.935 7951017.481 8651648.135 10489176.1 6754659.588 7558989.874 9411791.459 9537147.16 9912143.072 6458295.789 9937977.136 14459832.45 7310880.786 7186967.999 Equol 28409409.03 13838944.56 21961170.88 21404120.51 14914529.12 20961009.51 43479654.55 13697593.29 18712835.77 23111994.48 23161657.82 22947327.11 22108596.34 24875331.74 43086882.86 30707660.26 18528154.54 29726733.93 24891648.15 11981453.29 39858.99816 44723.58932 50128.67753 59353.09 39918.77664 1659061.773 62711.17808 59170.58828 66130.36583 52415.2597 59313.29532 296201.633 81325.87011 43930.80233 56990.03642 57492.52388 55914.50006 60870.66526 123499.9006 55615.3842 50195.11772 37246.7896 45499.15455 63531.90706 51539.58024 50855.69367 187991.4603 46338.85578 45547.14866 47113.75602 47355.61254 44691.76632 42006.65591 37080.74733 56178.46725 44887.51435 45572.66511 Pseudouridine 19482510.25 20149516.91 19472321.66 21426937.34 21413957.51 26345021.53 19540545.42 28878985.12 17629328.49 27615863.04 23459474.08 27670472.98 32918776.9 12668431.27 22728659.89 24354549.12 23348561.96 25343981.24 22887701.32 28561866.09 23841566.6 22212844.41 20988347.73 19153607.54 16030690.59 18593105.66 16864317.91 20052539.56 17726796.5 17086582.88 21609323.32 17678062.5 18115672.35 21180311.33 21074089.45 23649006.39 14989394.91 14525141.15 14347076.36 16713915.21 21070453.4 23600638.21 15576686.98 16425042.67 18946598.16 13074505.73 42322457.17 12618092.32 15542112.59 12979936.07 18906686.4 15420813.31 16856932.7 20420981.28 22861380.39 14019820.82 13899770.06 Uridine 3893365.054 2971694.414 4330241.714 6051340.578 2416430.813 2502632.181 3001449.105 4946824.224 1924745.418 4328166.963 2400744.297 4729431.862 4725115.042 4217365.749 3047693.42 4134018.863 2481168.869 2125869.891 4790731.573 4572890.94 2873802.982 3626941.428 4594404.092 3651695.194 1899398.368 3000038.637 6588601.263 6203432.226 4104960.141 4088361.508 5686020.481 3527152.233 3783585.815 3825583.76 3080062.898 6050028.855 2696496.012 4531866.78 2529742.973 2533377.157 3797197.96 4946128.592 4116838.496 3244067.546 2455768.109 5395959.579 1438463.374 3626151.213 6544643.181 3596644.468 6209893.082 2519109.831 6763202.165 5992836.717 3219496.759 5025799.274 3934945.726 Glycerophosphocholine 823729677.1 655871057.7 803349523.7 1037932301 1411840232 1035110387 639038808.7 820474739.6 580250941.8 1574567450 656285935.2 982728707 1314805386 313692711.3 535623722 465260814 883748858.7 446507918.7 505985032.5 842863693.8 732684562.7 1383812671 768777496.4 1530655842 1414630189 796112176.5 792334036.5 780544166.8 823435836.8 1191871711 1059069146 747851728.4 1116743934 1171608201 705644198.3 1229343694 604990459.3 578883159.6 742049501.8 412955972.9 1200597740 1049567452 1395094588 787629067.8 883171836.2 741363006.4 990872539.6 911637823.1 1066543203 590895360.3 614196728.1 613378451.5 1171947628 947434742.7 956566939.6 837653642.4 701218666.7 Glutamylleucine 17279098.17 13321732 22399181.55 38139460.13 29454523.45 26074633.06 12582949.37 26041528.37 10626784.92 18595866.01 17398858.27 25597729.61 30437151.41 12689286.42 7976236.677 13989041.48 19067345.5 12609786.2 14278143.88 19692012.62 11561610.51 18200677.84 21069400.67 27626734.76 15683020.13 17182324.92 16565007.17 14565118.85 25737704.66 17989971.58 20406353.4 23812813.65 14808065.08 20646248.95 8352599.479 33205932.07 15621852.19 19471469.09 12671143.02 10243279.57 13853752.9 12395702.01 14817762.73 13718464.32 15487119.78 15619437.97 14310144.35 18159138.53 13147417.26 8801274.116 11235623.33 7304322.087 14579639.34 14830582.73 9994885.455 11509581.16 8570699.636 Thiamine 106808352.9 52961585.84 93637246.51 207958364.5 109989811.5 97741600.38 78447290.65 142177333.3 61720335.07 90991825.34 67812078.69 100791594.9 155715063.7 61082704.28 79651858.74 113113515.2 68164207.08 58861123.66 94164803.82 86692724.92 67617814.29 148971114.3 141668469.8 135169275.5 99015905.47 83809806.71 125801961.9 124181381.7 132325834.3 65871708.83 235288864.2 188527569.8 130023170 109823243.2 53309490.63 188503910.7 87537534.14 110061106.7 108588516.7 92873706.2 77739491.14 62634319.51 79862068.48 97736903.23 75945022.13 142051017 196039935.5 129883692.4 114848236.8 56170551.91 118347449.7 97569892.28 119305677.6 79860821.29 83243315.28 79676058.65 77116765.14 Hydroxyhexadecanoic acid 529580.9003 505461.5823 424087.1929 446879.7088 382607.2437 594396.9281 638497.4992 1062836.007 473541.8155 423743.2712 755595.4386 1045848.599 465182.8165 440819.4276 994227.4836 548723.1754 442486.5566 763145.1279 487735.6459 343933.0281 523021.6935 519193.0955 386025.7998 347127.5235 531395.9891 448913.8459 236239.2659 673312.5572 543604.2106 645553.998 372699.0953 336891.7397 702665.3262 485737.4535 1426070.877 280931.3866 566034.3763 399919.7641 425388.3127 464575.7822 835991.7338 803601.0978 808959.2211 734970.7988 611594.1751 685498.0803 589327.0585 897557.3725 911113.2658 1177100.812 879719.5077 687304.3504 930004.896 1126269.941 894719.8334 679058.2591 853194.2737 Glutamyl-glutamine 12973996.1 13840019.5 15542666.7 15589807.59 12335432.38 18582191.68 11311656.16 10705939.83 9304092.217 13389257.96 13896401.85 16878365.04 11806269.92 9597686.254 5766653.689 10169668.25 8840943.673 6701475.394 12664727.8 14857388.8 12803111.33 12283937.69 11832356.37 11783235.01 13774464.41 10823379.59 14991317.9 10709598.86 16687319.5 11837650.36 8639396.552 10169025.06 6680625.025 9305089.953 5692015.741 9201628.226 7583180.917 5924476.003 5509912.368 5921570.891 14274019.46 13188772.3 10647244.54 13772558.07 14240257.91 15852427.79 10078626.52 13784682.08 11552332.87 9460312.73 7652448.818 6222921.327 7760824.591 11262922.3 9402368.795 7523323.504 6265601.597 Glycitein 5539281.475 4449995.699 9932587.933 9955568.009 9609755.769 13430874.61 11029618.81 19422562.38 9276854.74 11515827.81 7846261.014 10445902.22 11683714.78 14844817.03 18492677.61 7707499.034 14215715.36 12559206.04 6103804.098 12999702.79 352304.7175 1658614.154 50546.93237 58630.00907 195160.9323 1548893.614 66561.96931 89925.78858 73351.50959 73774.06937 1259905.458 1586071 57773.54036 704278.9966 4214188.435 105113.9626 84521.02662 68700.79509 81130.47706 84332.4488 63770.03888 43419.89637 55205.1157 64561.94466 63745.98473 54883.40541 128385.5639 84400.26151 319599.4181 46288.76666 49674.27909 50579.15605 41751.82677 66825.24806 62521.0231 62326.36625 72073.32276 Octanoylcarnitine 818177.1286 898082.7632 617805.7224 828117.6935 651986.7111 3487988.461 520206.4883 641732.3852 499751.768 385304.0051 1686318.712 2025535.696 921956.1345 437293.1715 2226264.665 6609226.23 943704.9651 1264596.746 3113084.741 915206.5656 700127.3898 1189929.748 639215.8016 853330.2285 701407.0483 501767.7397 907624.9129 1208851.853 833667.1415 642605.8101 1916202.108 1017325.727 1154088.629 931976.2204 2403659.548 1443240.908 938514.1336 1617691.712 817730.533 1693828.841 1787215.554 2382299.027 2790442.052 3079060.107 1880602.266 41838557.09 5032190.063 37718954.73 10016100.18 3698205.027 10581543.44 4704921.654 15641227.24 11745312.29 10090044.43 8406034.079 10956169.21 Sphingosine (d18:1) 3554384.426 2248057.065 5290602.893 4363763.109 5394502.946 2989277.073 2781599.357 43023604.76 3519594.624 5053428.187 5524860.786 4296626.795 2307854.056 2444111.699 3470296.253 4072649.723 2705899.687 3858257.164 3160586.541 2706930.48 3946827.847 3968840.308 4454234.637 2468080.414 2802739.392 5587984.426 3692099.689 2173060.54 3650377.719 2570189.858 7258358.482 3403582.276 2470093.44 4577009.069 3475393.758 4788195.94 6817615.514 2553672.482 3457560.993 5701424.059 2957459.012 2675358.215 7429005.982 4957363.148 4884254.272 7461045.212 5871332.173 10331573.31 5311864.018 6910374.219 2425950.313 5279105.824 5304982.185 4488937.669 3416137.512 6277316.387 8212423.082 Decanoylcarnitine 2015961.371 2188937.801 998820.1189 1437964.226 1314734.611 3065698.092 1290422.251 742648.844 807412.6778 683713.8197 2197831.476 4554142.645 1513317.165 1097142.375 3977771.777 7061132.399 1410108.2 2137235.422 2712901.752 1166930.921 1317261.095 1658340.381 1459429.136 1111262.144 1269711.793 1057330.848 957478.1384 1333979.907 1101634.348 1386057.895 2528537.037 1248876.554 1620083.378 1793577.558 4040260.368 1847368.539 1466629.226 1744179.132 1481309.445 2344172.323 5003323.327 7346222.146 9469504.061 9257865.252 5060509.573 60187330.63 11560294.56 60881313.21 34691796.12 11458154.85 29003148.04 11404803.77 38331917.04 21706043.52 15543556.25 14532905.41 16475264 Lauroylcarnitine 6523052.118 6615060.119 3260275.097 3004931.688 5600164.741 9114022.575 4489040.013 2696578.499 2139976.972 2253563.637 6494590.443 9187661.062 3920830.541 3158491.946 11195933.72 22401991.69 4920786.824 5656207.184 6254827.355 3472596.729 5052901.392 6713856.074 3864593.428 4845670.535 3396855.57 3691287.432 2813268.132 4778148.282 5039471.633 4870024.347 7846429.069 4972910.585 6734573.863 7729290.767 14201254.47 5752961.527 5817435.774 5275707.201 9631531.351 10585272.63 29345597.43 46427211.58 62000977.25 59163787.73 44206173.99 194916437.7 80993184.77 198243519.1 135399393.2 71391413.17 157048022 75513569.61 175792914.9 82909199.2 82614118 84382664.27 76454947.88 Adenosinemonophosphate 3023770.153 12461466.01 8064901.555 7709187.455 12173536.77 7037093.909 4480435.465 8869294.287 7128448.945 12520524.17 13406408.74 13317454.93 7738465.069 4448789.066 8540969.36 8659247.701 9875007.424 8493798.008 13457404.39 11586134.31 17422941.73 10696632.89 6075735.385 13056306.97 10621664.33 10369864.37 9243518.96 9024594.012 9943897.597 12015064.15 9220784.286 13307381.11 8099525.811 12760471.88 8233171.679 8154858.655 12103400.82 6024792.449 9032783.171 10891510.58 11109102.12 8617270.45 6506135.98 8533821.896 9021512.048 8532962.485 8256803.529 8875893.715 9043364.722 2362107.918 6745531.531 8722861.854 10251804.13 17462658.83 9292619.72 9406398.857 8064194.106 Sphingosine-1-phosphate 6617164.037 5584413.734 4660403.67 4371423.536 5857494.658 4666683.864 3983167.843 3551904.434 5965162.414 7766177.907 7604636.955 7629398.493 3679491.6 6569201.603 9056334.582 6655491.672 5287576.862 5664043.157 11689681.52 6887162.647 5274636.117 5613561.476 4200618.879 4365431.012 5676800.841 7186872.043 4836028.986 3513001.832 5666578.798 6225690.141 2742042.826 6016948.628 3767818.233 5357323.262 7251970.849 4476442.096 5323012.772 3328596.203 4421500.261 8367327.74 6307245.767 5409319.449 8737252.602 7581645.909 8664933.315 7399338.945 7003000.622 10441830.94 6406208.916 8708584.723 4110256.177 9081240.075 7600810.961 7816790.494 5344264.988 8180229.307 15201998.53 Palmitoylcarnitine 63183614.81 79767699.39 67661119.51 54672621.03 78270848.12 74646684.88 69687704.01 56588162.16 59376489.5 73752395.15 89002278.66 83200965.3 68000740.6 82366929.65 131632649.8 94021557.95 84882163.63 168741224.4 86159355.53 89608560.34 89691060.85 113983287.6 74094127.18 70603895.7 79799121.62 102400806 48229809.56 73928280.7 57722986.79 69276118.56 70503184.05 75082463.45 64418273.23 91279602.48 144961146.6 58973150.6 59824719.5 82094563.07 49820406.42 76783373.08 83708057.57 81662556.02 75641961.6 79466250.66 81614497.99 74872159.45 67986733.62 87326778.46 78814713.43 65716292.3 90227567.43 85316319.92 83056850.82 83557771.45 93959806.59 85500333.29 77784288.93 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Calc. MW RT [min] KEGG PubChem HMDB Urea 60.03247 3.527 C00086 1176 HMDB0000294 Glycine 75.03189 12.063 C00037 750 HMDB0000123 Glycolate 76.01622 2.126 C00160 3460 NA Pyruvate 88.01659 2.505 C00022 1060 HMDB0000243 Alanine 89.04744 11.315 C01401 NA NA Lactate 90.03222 1.588 C00186 107689 HMDB0000190 Amino(iso)butyric acid 103.06305 10.375 NA NA NA Hydroxybutanoate 104.04833 3.52 NA NA NA Serine 105.0424 12.236 C00065 5951 HMDB0000187 Histamine 111.07942 19.85 C00388 774 HMDB0000870 Uracil 112.02856 2.676 C00106 1174 HMDB0000300 Creatinine 113.05865 8.698 C00791 588 HMDB0000562 Maleamic acid 115.02818 2.739 C01596 NA METPA0190 Proline 115.06306 10.273 C00148 145742 HMDB0000162 Valine 117.07864 9.685 C00183 6287 HMDB0000883 Succinate 118.0279 2.051 C00042 1110 HMDB0000254 Threonine 119.05792 11.324 C00188 6288 HMDB0000167 Taurine 125.01433 11.187 C00245 1123 HMDB0000251 Hydroxyproline 131.05785 11.211 C01157 5810 HMDB0000725 Creatine 131.06913 11.414 C00300 586 HMDB0000064 Leucine 131.09429 8.64 C00123 6106 HMDB0000687 Isoleucine 131.0943 8.85 C00407 6306 HMDB0000172 Ureidopropionic acid 132.05319 3.98 C02642 111 HMDB0000026 Asparagine 132.0532 12.208 C00152 6267 HMDB0000168 Ornithine 132.08962 17.325 C00077 6262 HMDB0000214 Aspartate 133.03865 12.332 C00049 5960 HMDB0000191 Malate 134.02271 6.082 C00149 222656 HMDB0000156 Nicotinamide 1-oxide 138.0426 3.63 NA 72661 HMDB0002730 Urocanate 138.04264 4.857 C00785 736715 HMDB0000301 Deoxycarnitine 145.10985 8.749 C01181 725 HMDB0001161 Oxoglutaric acid 146.02254 7.096 C00026 51 HMDB0000208 Glutamine 146.07019 12.025 C00064 5961 HMDB0000641 Lysine 146.10519 16.991 C00047 5962 HMDB0000182 N-Acetylserine 147.05425 3.769 NA 65249 HMDB0002931 Hydroxyglutaric acid 148.03827 3.927 NA NA NA Histidine 155.06919 16.171 C00135 6274 HMDB0000177 Allantoin 158.04486 8.678 C02350 204 HMDB0000462 Oxoadipate 160.03808 5.304 C00322 71 HMDB0000225 Aminoadipate 161.0697 11.253 C00956 92136 HMDB0000510 3-Hydroxy-3-methylglutarate 162.05375 2.322 C03761 1662 HMDB0000355 Methionine sulfoxide 165.04561 12.135 C02989 158980 HMDB0002005 7-Methylguanine 165.06466 6.594 C02242 11361 HMDB0000897 Phenylalanine 165.07861 8.449 C00079 6140 HMDB0000159 Urate 168.02915 8.954 C00366 1175 HMDB0000289 1-Methylhistidine 169.08475 15.899 C01152 92105 HMDB0000001 3-Methylhistidine 169.08595 16.642 C01152 64969 HMDB0000479 Glycerolphosphate 172.01453 13.295 NA NA NA Arginine 174.11239 16.551 C00062 6322 HMDB0000517 N-Acetylaspartic acid 175.04875 4.858 C01042 65065 HMDB0000812 Citrulline 175.09529 12.77 C00327 9750 HMDB0000904 C6H12O6 180.06418 10.115 NA NA NA Tyrosine 181.0745 10.077 C00082 6057 HMDB0000158 3-(4-Hydroxyphenyl)lactate 182.05875 2.407 C03672 9378 HMDB0000755 Phosphocholine 183.06561 19.296 C00588 1014 HMDB0001565 N8-Acetylspermidine 187.16797 19.858 C01029 123689 HMDB0002189 N1-Acetylspermidine 187.16802 19.279 C00612 496 HMDB0001276 Trimethyllysine 188.15212 17.312 C03793 440120 HMDB0001325 Kynurenic acid 189.04212 5.976 C01717 3845 HMDB0000715 N-Acetylglutamic acid 189.06443 3.764 C00624 70914 HMDB0001138 Kynurenine 191.05753 8.644 C00328 161166 HMDB0000684 Ferulate 194.05831 2.976 C01494 445858 HMDB0000954 Hydroxyhippuric acid 195.05366 3.59 NA NA NA C6H12O7 sugar acid 196.05883 11.316 NA NA NA Cysteine-S-sulfate 200.97599 12.255 C05824 115015 HMDB0000731 Dimethylarginine 202.14259 14.896 NA 17801140 HMDB0251395 Tryptophan 204.09052 8.998 C00078 6305 HMDB0000929 Indolelactic acid 205.07422 1.722 C02043 676157 HMDB0000671 Indoxyl sulfate 213.01012 4.733 NA 10258 HMDB0000682 Pantothenic acid 219.11058 1.802 C00864 6613 HMDB0000210 N-Acetyltyrosine 223.08482 2.157 C01657 68310 HMDB0000866 Carnosine 226.10608 16.933 C00386 439224 HMDB0000033 Prolylleucine 228.14671 7.876 NA NA NA Ketamine 237.09158 3.18 C07525 3821 HMDB0015352 Anserine 240.12171 17.143 C01262 112072 HMDB0000194 Thymidine 242.09047 1.975 C00214 5789 HMDB0000273 Equol 242.09355 1.924 C14131 91469 HMDB0002209 Pseudouridine 244.06944 8.043 C02067 15047 HMDB0000767 Uridine 244.06945 5.522 C00299 6029 HMDB0000296 Glycerophosphocholine 257.10211 13.87 C00670 657272 HMDB0000086 Glutamylleucine 260.13634 9.583 NA 9856500 HMDB0028823 Thiamine 264.10354 11.148 C00378 1130 HMDB0000235 Hydroxyhexadecanoic acid 272.23506 1.328 NA NA NA Glutamyl-glutamine 275.11126 13.039 NA 10171586 HMDB0028817 Glycitein 284.06748 1.777 C14536 5317750 HMDB0005781 Octanoylcarnitine 287.20869 6.432 C02838 11953814 HMDB0000791 Sphingosine (d18:1) 299.28148 6.627 C00319 5280335 HMDB0000252 Decanoylcarnitine 315.24012 6.18 C03299 11953821 HMDB0000651 Lauroylcarnitine 343.27147 5.989 NA 168381 HMDB0002250 Adenosinemonophosphate 347.06238 12.542 C00020 6083 HMDB0000045 Sphingosine-1-phosphate 379.24787 8.925 C06124 5283560 HMDB0000277 Palmitoylcarnitine 399.33411 5.657 C02990 11953816 HMDB0000222 METABOLITES_END #END