#METABOLOMICS WORKBENCH nmatulionis_20230515_143707 DATATRACK_ID:4026 STUDY_ID:ST002709 ANALYSIS_ID:AN004391 PROJECT_ID:PR001679 VERSION 1 CREATED_ON May 21, 2023, 8:15 am #PROJECT PR:PROJECT_TITLE FH variant pathogenicity promotes salvage pathway dependence in kidney cancer PR:PROJECT_SUMMARY The tricarboxylic citric acid cycle enzyme fumarate hydratase (FH) is a tumor PR:PROJECT_SUMMARY suppressor. When lost in cells, its substrate fumarate accumulates to mM levels PR:PROJECT_SUMMARY and drives oncogenic signaling and transformation. Germline alterations lead to PR:PROJECT_SUMMARY an autosomal dominant condition known as hereditary leiomyomatosis and renal PR:PROJECT_SUMMARY cell cancer (HLRCC) where patients are predisposed to various benign tumors and PR:PROJECT_SUMMARY an aggressive form of kidney cancer. FH alterations of unclear significance are PR:PROJECT_SUMMARY frequently observed with germline testing; thus, there is an unmet need to PR:PROJECT_SUMMARY classify FH variants by their cancer-associated risk, allowing for screening, PR:PROJECT_SUMMARY early diagnosis and treatment. Here we quantify catalytic efficiency of 74 FH PR:PROJECT_SUMMARY variants of uncertain significance. Over half were enzymatically inactive which PR:PROJECT_SUMMARY is strong evidence of pathogenicity. We generated a panel of HLRCC cell lines PR:PROJECT_SUMMARY expressing FH variants with a range of catalytic activities, then correlated PR:PROJECT_SUMMARY fumarate levels with metabolic features. We found that fumarate accumulation PR:PROJECT_SUMMARY blocks purine biosynthesis, rendering FH-deficient cells more sensitive to the PR:PROJECT_SUMMARY purine salvage pathway inhibitor 6-mercaptopurine. Together, these findings PR:PROJECT_SUMMARY suggest pathogenicity of many patientassociated FH variants and reveal PR:PROJECT_SUMMARY nucleotide salvage as a targetable vulnerability in FHdeficient cancer cells. PR:INSTITUTE University of California, Los Angeles PR:DEPARTMENT Biological Chemistry PR:LABORATORY Heather Christofk PR:LAST_NAME Matulionis PR:FIRST_NAME Nedas PR:ADDRESS 615 Charles E Young Dr S, BSRB 354-05 PR:EMAIL nmatulionis@mednet.ucla.edu PR:PHONE (310) 206-0163 #STUDY ST:STUDY_TITLE FH variant pathogenicity promotes purine salvage pathway dependence in kidney ST:STUDY_TITLE cancer ST:STUDY_SUMMARY The tricarboxylic citric acid cycle enzyme fumarate hydratase (FH) is a tumor ST:STUDY_SUMMARY suppressor. When lost in cells, its substrate fumarate accumulates to mM levels ST:STUDY_SUMMARY and drives oncogenic signaling and transformation. Germline alterations lead to ST:STUDY_SUMMARY an autosomal dominant condition known as hereditary leiomyomatosis and renal ST:STUDY_SUMMARY cell cancer (HLRCC) where patients are predisposed to various benign tumors and ST:STUDY_SUMMARY an aggressive form of kidney cancer. FH alterations of unclear significance are ST:STUDY_SUMMARY frequently observed with germline testing; thus, there is an unmet need to ST:STUDY_SUMMARY classify FH variants by their cancer-associated risk, allowing for screening, ST:STUDY_SUMMARY early diagnosis and treatment. Here we quantify catalytic efficiency of 74 FH ST:STUDY_SUMMARY variants of uncertain significance. Over half were enzymatically inactive which ST:STUDY_SUMMARY is strong evidence of pathogenicity. We generated a panel of HLRCC cell lines ST:STUDY_SUMMARY expressing FH variants with a range of catalytic activities, then correlated ST:STUDY_SUMMARY fumarate levels with metabolic features. We found that fumarate accumulation ST:STUDY_SUMMARY blocks purine biosynthesis, rendering FH-deficient cells more sensitive to the ST:STUDY_SUMMARY purine salvage pathway inhibitor 6-mercaptopurine. Together, these findings ST:STUDY_SUMMARY suggest pathogenicity of many patientassociated FH variants and reveal ST:STUDY_SUMMARY nucleotide salvage as a targetable vulnerability in FHdeficient cancer cells. ST:INSTITUTE University of California, Los Angeles ST:DEPARTMENT Biological Chemistry ST:LABORATORY Heather Christofk ST:LAST_NAME Matulionis ST:FIRST_NAME Nedas ST:ADDRESS 615 Charles E Young Dr S, BSRB 354-05 ST:EMAIL nmatulionis@mednet.ucla.edu ST:PHONE (310) 206-0163 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES NCCFH1, UOK262, UTFHC1 #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 - Sample_1 Genotype:WT | Tracers used:none Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_1.RAW SUBJECT_SAMPLE_FACTORS - Sample_2 Genotype:WT | Tracers used:none Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_2.RAW SUBJECT_SAMPLE_FACTORS - Sample_3 Genotype:WT | Tracers used:none Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_3.RAW SUBJECT_SAMPLE_FACTORS - Sample_4 Genotype:WT | Tracers used:U-C13 glucose Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_4.RAW SUBJECT_SAMPLE_FACTORS - Sample_5 Genotype:WT | Tracers used:U-C13 glucose Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_5.RAW SUBJECT_SAMPLE_FACTORS - Sample_6 Genotype:WT | Tracers used:U-C13 glucose Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_6.RAW SUBJECT_SAMPLE_FACTORS - Sample_7 Genotype:WT | Tracers used:U-C13 glutamine Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_7.RAW SUBJECT_SAMPLE_FACTORS - Sample_8 Genotype:WT | Tracers used:U-C13 glutamine Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_8.RAW SUBJECT_SAMPLE_FACTORS - Sample_9 Genotype:WT | Tracers used:U-C13 glutamine Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_9.RAW SUBJECT_SAMPLE_FACTORS - Sample_10 Genotype:WT | Tracers used:3,3,3',3'-D4 Cystine Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_10.RAW SUBJECT_SAMPLE_FACTORS - Sample_11 Genotype:WT | Tracers used:3,3,3',3'-D4 Cystine Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_11.RAW SUBJECT_SAMPLE_FACTORS - Sample_12 Genotype:WT | Tracers used:3,3,3',3'-D4 Cystine Cell Line=UOK262; Cell Count=585250; RAW_FILE_NAME=Sample_12.RAW SUBJECT_SAMPLE_FACTORS - Sample_13 Genotype:FH | Tracers used:none Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_13.RAW SUBJECT_SAMPLE_FACTORS - Sample_14 Genotype:FH | Tracers used:none Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_14.RAW SUBJECT_SAMPLE_FACTORS - Sample_15 Genotype:FH | Tracers used:none Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_15.RAW SUBJECT_SAMPLE_FACTORS - Sample_16 Genotype:FH | Tracers used:U-C13 glucose Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_16.RAW SUBJECT_SAMPLE_FACTORS - Sample_17 Genotype:FH | Tracers used:U-C13 glucose Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_17.RAW SUBJECT_SAMPLE_FACTORS - Sample_18 Genotype:FH | Tracers used:U-C13 glucose Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_18.RAW SUBJECT_SAMPLE_FACTORS - Sample_19 Genotype:FH | Tracers used:U-C13 glutamine Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_19.RAW SUBJECT_SAMPLE_FACTORS - Sample_20 Genotype:FH | Tracers used:U-C13 glutamine Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_20.RAW SUBJECT_SAMPLE_FACTORS - Sample_21 Genotype:FH | Tracers used:U-C13 glutamine Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_21.RAW SUBJECT_SAMPLE_FACTORS - Sample_22 Genotype:FH | Tracers used:3,3,3',3'-D4 Cystine Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_22.RAW SUBJECT_SAMPLE_FACTORS - Sample_23 Genotype:FH | Tracers used:3,3,3',3'-D4 Cystine Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_23.RAW SUBJECT_SAMPLE_FACTORS - Sample_24 Genotype:FH | Tracers used:3,3,3',3'-D4 Cystine Cell Line=UOK262; Cell Count=446900; RAW_FILE_NAME=Sample_24.RAW #COLLECTION CO:COLLECTION_SUMMARY Place the 6 well plates to be extracted on ice. Completely aspirate off the CO:COLLECTION_SUMMARY media from each well. Gently add 2mL of ice cold ammonium acetate to each and CO:COLLECTION_SUMMARY every well without disturbing the cells. Aspirate off the ammonium acetate. CO:COLLECTION_SUMMARY Repeat this wash step once more. Aspirate off as much ammonium acetate as CO:COLLECTION_SUMMARY possible. Add 500uL of the 80% methanol solution to each and every well. Place CO:COLLECTION_SUMMARY all the 6 well plates in a -80°C freezer for 15 min. Remove the plates from the CO:COLLECTION_SUMMARY freezer, place them back on ice, and use cell scrapers to scrape off the CO:COLLECTION_SUMMARY adherent cells into solution. Transfer the cell solution from each well into a CO:COLLECTION_SUMMARY new eppitube. Vortex all the eppitubes vigorously. Centrifuge the eppitubes at CO:COLLECTION_SUMMARY 17,000g for 10 min at 4°C. Transfer the top 250 uL of the supernatant into a CO:COLLECTION_SUMMARY new 2mL tube for evaporation. Move all the tubes to the N2 evaporator and open CO:COLLECTION_SUMMARY them all. Then adjust all the needles to point into the center of the 2mL tubes CO:COLLECTION_SUMMARY and lower them appropriately (slightly above the rim of the tube) to ensure CO:COLLECTION_SUMMARY efficient evaporation. Make sure all needles are open by turning the control CO:COLLECTION_SUMMARY valve above them to the on position with the red arrow pointing down. Very CO:COLLECTION_SUMMARY slowly and carefully open the nitrogen tank to allow gas to flow into the CO:COLLECTION_SUMMARY needles. Use the pressure gauge adjacent to the evaporator to make sure gas flow CO:COLLECTION_SUMMARY is in the appropriate range. Once the drying begins it usually takes about an CO:COLLECTION_SUMMARY hour to finish. Remove the tubes from the N2 evaporator post drying and CO:COLLECTION_SUMMARY individually inspect them to ensure that all the solvent has evaporated. Places CO:COLLECTION_SUMMARY the dried samples in the -80°C freezer for storage until they can be run. CO:SAMPLE_TYPE Cultured cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY UOK-262 HLRCC cells expressing FH or GFP. Cells were treated for 6 hours with TR:TREATMENT_SUMMARY media containing labeled metabolites: None; U-13C-Glucose; U-13C-Glutamine and TR:TREATMENT_SUMMARY 3;3;3';3'-D4-Cystine. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Place the 6 well plates to be extracted on ice. Completely aspirate off the SP:SAMPLEPREP_SUMMARY media from each well. Gently add 2mL of ice cold ammonium acetate to each and SP:SAMPLEPREP_SUMMARY every well without disturbing the cells. Aspirate off the ammonium acetate. SP:SAMPLEPREP_SUMMARY Repeat this wash step once more. Aspirate off as much ammonium acetate as SP:SAMPLEPREP_SUMMARY possible. Add 500uL of the 80% methanol solution to each and every well. Place SP:SAMPLEPREP_SUMMARY all the 6 well plates in a -80°C freezer for 15 min. Remove the plates from the SP:SAMPLEPREP_SUMMARY freezer, place them back on ice, and use cell scrapers to scrape off the SP:SAMPLEPREP_SUMMARY adherent cells into solution. Transfer the cell solution from each well into a SP:SAMPLEPREP_SUMMARY new eppitube. Vortex all the eppitubes vigorously. Centrifuge the eppitubes at SP:SAMPLEPREP_SUMMARY 17,000g for 10 min at 4°C. Transfer the top 250 uL of the supernatant into a SP:SAMPLEPREP_SUMMARY new 2mL tube for evaporation. Move all the tubes to the N2 evaporator and open SP:SAMPLEPREP_SUMMARY them all. Then adjust all the needles to point into the center of the 2mL tubes SP:SAMPLEPREP_SUMMARY and lower them appropriately (slightly above the rim of the tube) to ensure SP:SAMPLEPREP_SUMMARY efficient evaporation. Make sure all needles are open by turning the control SP:SAMPLEPREP_SUMMARY valve above them to the on position with the red arrow pointing down. Very SP:SAMPLEPREP_SUMMARY slowly and carefully open the nitrogen tank to allow gas to flow into the SP:SAMPLEPREP_SUMMARY needles. Use the pressure gauge adjacent to the evaporator to make sure gas flow SP:SAMPLEPREP_SUMMARY is in the appropriate range. Once the drying begins it usually takes about an SP:SAMPLEPREP_SUMMARY hour to finish. Remove the tubes from the N2 evaporator post drying and SP:SAMPLEPREP_SUMMARY individually inspect them to ensure that all the solvent has evaporated. Places SP:SAMPLEPREP_SUMMARY the dried samples in the -80°C freezer for storage until they can be run. SP:PROCESSING_STORAGE_CONDITIONS Room temperature SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Dried metabolites were reconstituted in 100 µL of a 50% acetonitrile (ACN) 50% CH:CHROMATOGRAPHY_SUMMARY dH20 solution. Samples were vortexed and spun down for 10 min at 17,000g. 70 µL CH:CHROMATOGRAPHY_SUMMARY of the supernatant was then transferred to HPLC glass vials. 10 µL of these CH:CHROMATOGRAPHY_SUMMARY metabolite solutions were injected per analysis. Samples were run on a Vanquish CH:CHROMATOGRAPHY_SUMMARY (Thermo Scientific) UHPLC system with mobile phase A (20mM ammonium carbonate, CH:CHROMATOGRAPHY_SUMMARY pH 9.7) and mobile phase B (100% ACN) at a flow rate of 150 µL/min on a SeQuant CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC Polymeric column (2.1 × 150 mm 5 μm, EMD Millipore) at 35°C. CH:CHROMATOGRAPHY_SUMMARY Separation was achieved with a linear gradient from 20% A to 80% A in 20 min CH:CHROMATOGRAPHY_SUMMARY followed by a linear gradient from 80% A to 20% A from 20 min to 20.5 min. 20% A CH:CHROMATOGRAPHY_SUMMARY was then held from 20.5 min to 28 min. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 20 mM Ammonium carbonate, pH 9.7 CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT Linear gradient from 20% A to 80% A in 20 min followed by a linear gradient from CH:FLOW_GRADIENT 80% A to 20% A from 20 min to 20.5 min. 20% A was then held from 20.5 min to 28 CH:FLOW_GRADIENT min. CH:FLOW_RATE 150 µL/min CH:COLUMN_TEMPERATURE 35°C #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Heather Christofk AN:OPERATOR_NAME Nedas Matulionis #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Mass analyzer running in polarity switching mode with spray-voltage=3.2kV, MS:MS_COMMENTS sheath-gas=40, aux-gas=15, sweep-gas=1, aux-gas-temp=350°C, and MS:MS_COMMENTS capillary-temp=275°C. For both polarities mass scan settings were kept at MS:MS_COMMENTS full-scan-range = (70-1000), ms1-resolution=70,000, max-injection-time=250ms, MS:MS_COMMENTS and AGC-target=1E6. MS2 data was also collected from the top three most abundant MS:MS_COMMENTS singly-charged ions in each scan with normalized-collision-energy=35. Each of MS:MS_COMMENTS the resulting “.RAW” files was then centroided and converted into two MS:MS_COMMENTS “.mzXML” files (one for positive scans and one for negative scans) using MS:MS_COMMENTS msconvert from ProteoWizard. These “.mzXML” files were imported into the MS:MS_COMMENTS MZmine 2 software package. Ion chromatograms were generated from MS1 spectra via MS:MS_COMMENTS the built-in Automated Data Analysis Pipeline (ADAP) chromatogram module and MS:MS_COMMENTS peaks were detected via the ADAP wavelets algorithm. Peaks were aligned across MS:MS_COMMENTS all samples via the Random sample consensus aligner module, gap-filled, and MS:MS_COMMENTS assigned identities using an exact mass MS1(+/-15ppm) and retention time RT MS:MS_COMMENTS (+/-0.5min) search of our in-house MS1-RT database. Peak boundaries and MS:MS_COMMENTS identifications were then further refined by manual curation. Peaks were MS:MS_COMMENTS quantified by area under the curve integration and exported as CSV files. If MS:MS_COMMENTS stable isotope tracing was used in the experiment, the peak areas were MS:MS_COMMENTS additionally processed via the R package AccuCor 2 to correct for natural MS:MS_COMMENTS isotope abundance. Peak areas for each sample were normalized by the measured MS:MS_COMMENTS area of the internal standard trifluoromethanesulfonate (present in the MS:MS_COMMENTS extraction buffer) and by the number of cells present in the extracted well. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples Sample_1 Sample_2 Sample_3 Sample_4 Sample_5 Sample_6 Sample_7 Sample_8 Sample_9 Sample_10 Sample_11 Sample_12 Sample_13 Sample_14 Sample_15 Sample_16 Sample_17 Sample_18 Sample_19 Sample_20 Sample_21 Sample_22 Sample_23 Sample_24 Factors Genotype:WT | Tracers used:none Genotype:WT | Tracers used:none Genotype:WT | Tracers used:none Genotype:WT | Tracers used:U-C13 glucose Genotype:WT | Tracers used:U-C13 glucose Genotype:WT | Tracers used:U-C13 glucose Genotype:WT | Tracers used:U-C13 glutamine Genotype:WT | Tracers used:U-C13 glutamine Genotype:WT | Tracers used:U-C13 glutamine Genotype:WT | Tracers used:3,3,3',3'-D4 Cystine Genotype:WT | Tracers used:3,3,3',3'-D4 Cystine Genotype:WT | Tracers used:3,3,3',3'-D4 Cystine Genotype:FH | Tracers used:none Genotype:FH | Tracers used:none Genotype:FH | Tracers used:none Genotype:FH | Tracers used:U-C13 glucose Genotype:FH | Tracers used:U-C13 glucose Genotype:FH | Tracers used:U-C13 glucose Genotype:FH | Tracers used:U-C13 glutamine Genotype:FH | Tracers used:U-C13 glutamine Genotype:FH | Tracers used:U-C13 glutamine Genotype:FH | Tracers used:3,3,3',3'-D4 Cystine Genotype:FH | Tracers used:3,3,3',3'-D4 Cystine Genotype:FH | Tracers used:3,3,3',3'-D4 Cystine 1-methylnicotinamide 667164.4919 551013.3237 58554.00361 421704.8712 475732.414 398788.5384 1136477.231 911540.7694 895699.5361 637481.4436 515447.4461 458887.0509 1363791.668 1472566.83 1372609.207 951163.7555 932702.0419 825727.6357 978202.2839 1445186.148 1157076.099 678301.1578 561092.2859 829823.7793 3-hydroxy-trimethyllysine 62553.58449 75578.5701 91836.48247 20331.70346 82059.35083 71548.38653 104958.5396 118949.5002 78306.01169 75418.47457 108395.2091 90116.30459 80697.48148 114669.7035 113040.371 86389.32173 68897.14966 79333.05773 90515.26763 70356.07311 55896.03681 100018.9509 81546.926 91005.12398 4-aminobutyrate 37409507.37 44086833.49 43527916.54 24873079.84 39556261.21 30452635.53 58510430.54 65967039.92 50602945.05 37302383.1 59069882.14 44414989.37 41517056.2 51381918.25 58383851.91 35861438.21 31228814.12 35525699.96 50055158.25 41625858 40360248.64 44740433.98 41283951.63 38176096.33 5'-methylthioadenosine 2742041.084 3421351.562 2688194.114 1424660.945 2796297.533 2209994.084 3918706.772 4271997.396 3566517.118 2436614.175 3159028.681 2970293.67 3084556.595 3972008.97 5048920.813 2298906.624 2436977.034 2405117.236 3920005.738 3002797.221 3233015.852 2909577.775 2128443.051 2786626.656 6-phosphogluconic acid 2320547.092 4195520.885 5180499.441 1811779.562 6422787.222 3568847.716 4926814.981 6302461.589 4513261.743 5186022.048 11707977.5 7521982.125 2470883.524 4395661.946 5437471.409 3385293.061 2418125.45 2919669.407 3002846.189 1894919.173 1895745.34 4688040.294 3520164.948 3340493.073 acetyl-carnitine 217022087.2 218117475 222547815.6 202925286.9 245132925.3 240656574.1 216552298.8 223934241.7 211910896.2 193505214.1 224803453.9 207991081.7 173322279.4 189004719.6 195681501.2 196251400.5 191614819.9 193991272 172379716.5 183372726 185025265.7 181211869.6 174511484 174466823.5 acetyl-CoA 755257.4152 792405.0597 642543.7435 368649.5951 723626.6502 578956.8699 749998.0749 880670.8712 790325.6832 715014.0137 1451767.155 803814.0089 692712.937 926493.5921 1193322.044 614481.0101 637610.463 607354.8272 665067.3733 597041.5185 593742.0179 790349.6981 691972.4821 775351.939 adenylosuccinic acid 3583069.849 4911615.981 4879999.099 1698593.868 3822821.712 2324229.566 5155666.654 5414269.808 3577614.119 4600021.049 8783358.763 6414253.797 1003372.332 1517133.671 1694404.862 657332.2824 409685.9446 608434.181 984488.9056 585761.8968 609677.1993 915299.8241 806654.5599 764389.1415 ADP 43616935.64 60106770.56 57292991.44 26636333.47 53303858.23 32634206.46 69063941.76 72137087.28 52125342 49730939.9 89137711.13 59259739.61 48298457.5 74839344.51 78823513.7 48945908.56 34820418.37 40525362.83 52287031.11 38281764.54 39363283.43 67137914.57 48427405.56 53856169.75 AICAR 159255.6571 258989.6587 267665.1068 72459.8108 228833.0215 72780.2375 431523.8579 490109.5353 370338.2994 290465.3438 509989.9622 390659.8598 2259623.551 3056841.52 3364664.054 1048255.582 775962.6249 933852.0743 1968066.929 1475380.934 1434168.657 312123.5172 293093.9662 277947.9048 AIR 17135188.58 17808902.09 25771654.63 10150283.37 17450256.09 12767821.3 30260417.42 37082751.83 30476859.06 23993226.3 37338133.87 26130453.38 1505003.346 2025325.812 2333748.141 1682949.27 1356648.724 1285338.594 2690899.508 2159188.565 1903816.633 1989870.718 1685036.202 1791316.123 alanine 38874898.5 43777187.9 41695057.76 28048643.36 37970481.67 32454659.1 38883762.2 42631217.66 38147778.02 33442881.55 40646968.14 38284688.52 35958409.46 38671451.5 40370259.54 33653237.98 28747413.95 32857483.02 31317015.89 29701696.87 25740552.02 33336191.35 33567032.71 30992555.18 alpha-ketoglutarate 405114940 469242507 544003416.7 196080485 341971001.6 240043362.7 692321708.3 754384556.6 589884097.4 238305115.7 409381599.6 327079083 759954089.7 1038941863 1067218894 626630781.4 492933683.8 589498080.3 936240554.2 728909220.7 743924511.4 670597434.8 595356851.9 595418926 AMP 32670668.05 47072473.83 39713009.88 19537085.71 37571331.68 28090583.1 42030497.49 46619187.87 36744643.87 32223643.49 55358587.22 43854343.13 35094690.7 47868651.99 54230870.41 31092052.84 24512309.62 31853702.06 35220146.46 29911445.51 28996666.22 31212185.49 37872734.31 35779017.87 arachidic acid 547165.055 833980.94 883128.7134 700188.354 1062359.626 746007.0932 1073773.596 694042.9588 1165001.91 816670.5365 1271563.643 853843.3253 728271.5181 1205900.139 1113916.215 788251.4898 582132.208 827811.9855 759314.8458 604892.5841 468003.8339 875781.6401 892892.5706 553290.5439 arginine 161214394 191878172.8 135140010 107732301.7 174316793.5 147060722.7 147084277.8 171050950.6 127454543.1 142701310.7 208235134.3 189763016.8 133984678.9 148149535.5 168849144.6 111155315.5 98037488.19 114445172.5 159134905.8 112211401.7 93181137.48 122021394.9 130849203.3 119852563.7 argininosuccinate 22682263.97 27724360 28328318.3 13070750.14 23538212.29 15667369.95 24991845.78 28118639.27 19161077.18 25044332.59 42612929.2 32254207.96 2284008.055 3185818.613 3516894.239 2007098.813 1454381.411 1534665.398 1832477.339 1323592.169 1167732.365 2730483.435 2233034.676 2120111.077 ascorbate 194853.0101 439729.8752 268837.891 157763.3749 196063.8754 179764.0981 185880.3288 320284.5372 194050.4892 324268.1069 360433.6467 441357.3352 3622064 4253750.022 5023521.214 1785708.048 1676109.594 2167572.598 2301381.053 1772479.791 2014845.523 3208146.879 3414582.376 3594006.188 asparagine 24596709.53 28944681.4 26691972.07 18946934.82 25797768.98 22324396.96 365068332.2 404143324.2 325744936.4 25283431.51 38752110.13 32447454.08 15583091.54 19315165.09 22794209.5 14107607.62 12608355.76 14143798.85 253639827.3 212044594.7 202588078.2 16802294.31 16351501.78 15152416.76 aspartate 72809051.35 77413833.47 82574185.7 58681888.46 79940109.91 63543476.2 73748625.91 82153278.97 70001624.57 104038634 128344606.8 107718296.9 291145198 382169812.5 434050322.6 277890135.4 231639712.1 235930180.4 238252033 211149833.7 193730190.4 368086989.6 302478588.3 321072929.1 ATP 76806036.46 123979833.9 115098287.5 38356412.04 111702699.8 62958712 154500479.6 159183938.2 108130571 119238323.3 183468417.3 138955514.9 145044022.7 172016768.9 188352763.2 133350154.7 80180762.24 92952946.4 131093820.4 78114001.19 80525606.01 137896682.5 102882917 111528053.8 betaine 91053755.87 100040355.3 107961128 77215412.01 116455452.8 93127315.06 111154327.9 116556037.1 101478030.9 98809753.1 126692339 113381561.9 167043555 196741934.3 209810670.6 188282903.6 162339205.7 174333570.3 173225038.4 154974941.9 152893090 194303975.8 188484995.5 176255194.5 CAIR 172323.9202 668291.4873 395868.3161 23379.635 134715.1595 78365.60112 487819.2476 845267.6103 205791.0119 0 0 0 72691.24815 669342.4748 1033429.595 56726.98093 48095.4798 60948.35702 472041.4454 188978.2826 195390.601 0 0 0 carbamoyl-aspartate 8982746.42 8957153.208 9947159.766 6501479.063 9452174.891 6819536.427 10015086.32 10913014.84 8958407.302 7871431.122 11516009.7 10161200.21 30164778.28 43067924.38 52763122.42 32306993.04 27239104.57 32294268.43 35182571.43 29049699.96 27549996.44 43275990.71 36496277.75 39608051.46 carnitine 72365394.08 82465709.54 80797908.56 47271435.35 83410844.48 62769707.74 96844591.72 103393651.1 87126682.61 71289290.28 101102278.8 79812927.13 169181161.7 215094436.4 235849773 159423276.8 136492126.8 158303682.4 174693323.7 142329489.2 125561499.2 185628220.3 170332261.3 165948586.5 CDP 4641543.278 6847472.547 6608631.2 2470561.038 6050369.905 3750817.777 7696246.456 8714890.954 6033025.834 5734143.716 10071840.51 7832035.569 6824681.692 9437303.612 11028891.59 6116415.04 4332927.502 5281312.549 6842346.828 4590676.261 4294772.902 7502627.103 5973080.761 6155764.074 CDP-choline 432239.4085 480569.6463 480532.4711 233616.419 328417.1042 190250.7013 450183.7366 490057.6703 489124.974 558367.5595 826361.9832 681185.182 458469.8206 633588.3917 710733.7219 360953.8701 248298.2765 349580.0308 409029.1164 271865.1949 225358.3405 717544.0454 561676.4291 558914.6312 CDP-ethanolamine 57320.40522 152872.4342 156129.6319 24908.63928 56436.86794 36991.44066 56775.72291 123917.513 129660.7474 49331.25518 177878.9358 150996.2656 207532.295 228138.7179 364509.5598 72747.299 63734.33528 85541.02069 158705.7521 63333.69545 93453.91662 297373.3327 163122.2375 228931.135 choline 54344698.32 41939430.18 12545639.38 27605018.28 47036671.92 21868600.49 46106731.24 67497376.16 75142154.76 66350562.97 68534835.97 66970345.15 24381342.97 41741203.45 61867744.72 13841660.86 32602084.34 29389026.14 77964770.87 32987202.35 49372162.47 101898749.6 62975585.24 34203150.51 cis-aconitate 14179932.03 17314434.87 18294585.54 6957163.538 12158551.13 8403704.773 30996142.7 31967694.81 24663576.12 11797818.51 17969010.9 12447051.76 44934227.47 56402920.2 66905643.65 42671728.38 34031899.57 39954933.31 46797511.62 35543985.35 38498616.24 48835275.38 39192946.44 41049718.41 citrate / isocitrate 100756653.3 154507585.9 176227706.4 28318935.74 130688877.5 68936655.45 231817881.5 275242376.8 198925361.3 106739991.2 196535866.2 143331023.7 269330286 366169701.3 451967003.5 273679425 198653526.7 265466164 339647832.1 216103109.8 209619950.9 327942292.5 231330641.9 268239689 CMP 2598498.495 3191506.044 3581135.575 1358554.489 2988392.976 1781815.118 3653744.626 3694177.948 2880987.117 2684974.205 3856691.612 3221227.447 2332507.622 3090876.757 3180533.644 1989846.782 1336919.813 1872294.41 2440206.79 1772806.945 1936736.387 2639013.264 2331597.527 2223304.105 CoA 885829.9584 509488.0004 1168490.471 341902.3088 862367.8839 429186.9573 1216677.899 1122388.001 832610.0765 289143.0696 704023.9044 643246.7063 871727.0666 1137528.419 1418143.276 658569.1283 569911.8835 582890.2053 771983.3209 604599.9348 570020.9172 564302.9768 489441.2316 471069.0209 creatine 290510403.4 313143832.5 319424103.1 245249399.9 344185795.1 279728997.8 399326803.6 432777949.6 384265174.6 300473459 349333637.2 320929771.8 402974123.4 492257918.9 495131297.2 441009124.7 389597558.3 417396515 503974369.1 450642925.4 433227263.6 522835397 421933880.6 423842933.2 creatinine 1714578.488 2375511.388 1657582.461 1290256.602 1946970.293 1968581.82 1921932.239 2232415.175 1797580.023 1579903.1 2212421.132 2046503.598 2068729.736 2683926.82 2991657.612 2237180.767 1958269.939 2041557.484 2486261.974 2092290.187 1762611.365 2286779.373 1881513.613 1928021.326 CTP 5744250.429 10562521.91 9402807.094 2648400.439 9780693.365 4586515.942 14953538.79 14966649.43 9421443.67 9658715.015 18289569.65 12882413.28 13472725.18 18081508.33 21076023.67 11592483.66 6865600.175 8101110.262 12892041.51 6889806.167 6776399.882 14264724.85 9705872.263 10746948.38 cystathionine 14057.58434 12810.65783 19898.90354 0 28125.32659 27444.51312 52246.46821 40458.8311 29483.08299 0 26062.16149 0 0 14727.57855 0 15855.24276 0 0 0 0 0 18269.72878 0 0 cysteine 0 0 0 127197.3845 315951.6153 209642.9418 5432237.455 6288911.652 4712430.972 638251.081 937305.4947 764542.4631 0 0 0 0 0 0 755168.3109 517201.6074 666992.6716 280533.3552 258686.5189 281205.9872 cysteine-glutathione disulfide 404755.787 341505.4265 175332.2544 1232392.291 2243835.605 2485357.548 298620.0806 377347.6022 205775.0372 3339093.046 7131652.09 6979275.893 225915.9589 286197.5182 334359.7338 846111.8311 528424.7346 1819469.883 344520.2854 147825.613 209606.2451 3312854.781 5631296.381 5821586.589 cystine 71686.61086 0 53351.49005 270681.7659 527743.24 392955.6976 0 0 0 983641.1169 979830.4827 1333514.117 0 0 0 146289.12 165544.0171 309982.0259 0 0 28863.35602 825758.9767 1210639.543 1459624.403 cytidine 0 0 0 0 0 0 0 0 0 44820.13216 0 50301.46658 0 0 0 0 0 0 0 0 0 83868.96841 73830.64755 72122.70014 dAMP 0 0 0 0 0 0 0 0 0 13846.44284 5659.565988 7216.032328 0 0 0 0 0 0 0 0 0 5292.420438 23191.52309 21311.9869 dATP 251485.4542 450636.0796 385592.7006 127201.0363 316101.3947 153551.3163 459482.7861 558446.9858 357962.2427 476039.9468 655763.0808 504241.2095 609095.8242 821868.3297 826257.7336 456516.8879 208167.0333 267632.0482 591346.8349 331018.5163 332488.2856 701266.0283 456795.9007 518604.8286 dCTP 49967.66856 156220.2843 128271.9559 65766.44875 129935.5042 57667.16875 216967.8994 134021.1194 58948.98891 148908.5954 260920.728 97791.39004 268746.1785 275215.8593 316473.7099 240474.5419 103630.5759 126381.4266 135481.7535 59175.51144 101696.6986 105209.485 71143.28147 213813.229 dihydroorotate 4209121.609 4393195.499 3603302.97 2329921.219 5415191.46 2971762.816 3003147.073 4884345.729 3859303.735 4625175.14 4894266.68 5796179.015 21894289.33 14182461.46 27035263.54 15174560.47 12664430.27 14217919.41 13612943.69 10618115.19 11940209.64 22222882.76 17916728.47 16635853.63 dihydroxyacetone-phosphate 3791290.556 6090866.652 17721166.01 2445482.157 5733165.199 4214288.928 2919191.687 5763959.063 5170056.848 5095038.237 7060140.582 6483435.299 5470430.284 5396283.714 6325821.143 3043365.938 3260810.333 4659728.744 4191413.857 2240558.803 4997438.375 4496407.437 5320027.415 2156396.388 dTMP 1074136.284 1961383.659 2072295.917 173032.0455 1685578.668 672453.6462 1855399.131 2297556.256 1133798.275 352292.9405 664500.0902 525242.0592 1624954.895 2890558.798 5176276.467 1097155.495 536165.2353 1245273.332 3557342.638 690266.1844 431202.5213 468885.8542 390130.5947 359030.4842 dTTP 508178.3838 946774.1311 673746.3656 249908.5333 655238.1479 383272.7777 955352.3006 1096679.561 670306.1764 824534.9743 1276887.051 950386.9616 1200721.099 1370903.471 1508676.744 924243.5738 534121.3635 630565.4649 1026656 585822.7843 495083.6129 1260921.983 850259.682 903360.334 FAICAR 170504.4574 496137.036 380599.2493 0 338073.7741 228463.2974 260309.9959 525322.7238 239224.1476 194168.5955 759669.0294 618143.8665 38676.93699 278992.696 261243.0991 0 0 0 222648.0945 50653.61944 0 131045.0288 132353.7669 34745.92056 FGAM 1232162.913 1516700.342 2082877.853 642416.9947 1348288.115 812536.5497 2303728.417 2879791.521 2332531.112 2143976.557 4101145.162 2947766.363 84122.86596 148093.26 125448.5717 39442.37118 55929.99535 70729.44604 90926.47094 88635.66619 84118.3128 131825.4036 93850.62772 54113.50111 FGAR 3766999.739 4737158.986 5258363.116 2225376.141 3544137.444 2383390.271 5000968.387 6008658.754 4519167.016 3069025.731 6058724.824 3898806.999 1312627.282 1986195.895 1976974.515 1038046.676 803130.8595 927345.7146 1199006.514 849263.6716 822233.0351 707784.5762 592967.7015 680169.8536 folate 1341695.499 1955262.394 1045778.461 439680.3356 826157.5428 726559.3625 1169615.566 1568468.214 968684.092 1182468.224 2025942.885 1866578.794 1193500.044 1597083.448 1918460.267 542011.0697 410445.4973 551127.9755 1744284.482 932890.1768 707118.5454 1139237.449 1269832.097 993647.7673 fructose 29240322.23 32823709.39 37147795.57 23927667.75 39960736.67 28821264.66 36411148.44 37820681.93 31215550.74 27191650.23 42245419.86 34228530.16 28699851.29 38874636.34 40935410.27 36581671.09 28062820.72 31804221.04 28161361.58 21564758.88 22631016.14 32276074.3 28812328.88 27836367.25 fructose-1;6-bisphosphate 33215743.35 78471439.16 84472950.5 14766601.97 70028753.69 36017036.7 78807237.71 100860068.8 60113348.47 56699502.19 109574766.6 84299581.82 44385014.8 88960853.58 103817351.4 45161092.05 29032463.22 39568540.52 63538770.12 34916157.64 37355482.39 53848716.78 50107221.45 42851305.25 fructose-1-phosphate 482138.2369 527579.4137 727344.7878 98758.16729 100852.4723 52477.26539 765869.7048 837449.8961 595200.7998 638379.1997 1068281.306 793293.3859 1387366.451 1896340.92 2149042.671 390024.1725 252562.3736 300587.0047 1476110.161 1051745.931 946070.1472 1485212.666 1264681.077 1175190.93 fructose-6-phosphate 18936701.86 25718984.43 30879332.23 10064425.64 30323284.7 17298996.13 29102813.28 31572039.63 24689326.81 20226132.28 34829474.33 29440337.92 16807749.78 25751531.39 25570558.49 20147198.9 13545674.2 17319905.17 17573427.72 12635395.41 12098421.33 21726336.29 17083583.51 16116831.47 fumarate 802285864.7 912486174.2 948961358.6 522935506.6 902252816.4 635461924.7 1000936767 1108689085 827014249.7 792862770.2 1331928522 1018236402 184310671 244692031.5 276598306.5 157000944 132155003.7 145853661.7 163321634.2 121315815.2 120811558.5 214957395.2 175614336.3 180908755.6 gamma-butyrobetaine 6423358.263 7435642.802 7363035.735 4786324.273 8220342.683 6235978.34 8318194.724 8765693.496 7174645.934 6395327.777 9002663.1 7250720.186 11547739.81 14593567.8 16224263.49 11976237.79 10467362.33 11646273.62 12743847.49 10879620.62 9646531.016 12734668.51 11654556.01 11215295.47 gamma-glutamylcysteine 890397.0605 1161780.895 1218725.554 1285139.176 2416635.456 1824232.168 2104695.802 2016012.028 1730356.72 2428510.071 3453467.357 2922249.48 1126440.494 1486956.408 1505772.669 5280548.878 4416163.877 4965428.682 1743392.347 1580264.695 1731806.208 5265568.761 5797564.648 6162676.539 GAR 24332.1994 53803.02742 44611.22908 0 60960.87835 0 45526.61234 188178.9966 103311.7184 65302.61999 105861.475 71872.4727 89656.81785 219143.7952 219290.5566 0 22763.54424 34772.67613 195820.7458 85941.51376 38695.87552 0 0 0 GDP 9614966.7 14999426.26 14430338.93 5465175.997 13149021.89 7814884.446 17446537.33 19796630.98 12675004.79 13470066.35 24173456.9 17762276.52 10146088.24 14768172.43 16845521.65 9812290.888 6765059.51 8398867.448 10396722.35 7523238.011 7298990.997 12073303.65 9354059.02 9562147.387 glucose 141925780.6 183088320.3 133254103 129981768.6 223104974.1 175685707.8 112681096.5 146283076.6 102167985.8 118098160.2 212358744.6 187457963.7 134345416.6 176617134.7 205875724.3 163416304.6 122363015.8 168125670.4 152777467.2 98615433.16 87439686.93 135435504.8 144102441.9 132187164.9 glucose-6-phosphate 6124025.758 8050826.625 8629542.483 4876980.107 10856793.99 6632181.909 8987818.13 11349480.02 7778587.515 6883087.582 12884015.48 9647431.392 6806117.651 10126272.73 11023302.24 7912452.361 4954133.265 6929349.533 7000288.362 5150577.989 5038048.648 8290649.046 6885856.254 6515263.132 glutamate 2269399986 2665507117 2622761369 1536162701 2417802857 1837590928 3081298472 3395703142 2696793402 2119500695 3350661193 2686847285 2494284559 3040266231 3406095063 2181014215 1865660462 2014065189 2644959556 2163785362 2128135112 2526350481 2344510515 2183892829 glutamine 1178910378 1328735777 1189597272 675183397.8 1211078087 923807482 1198740505 1402164688 1102489722 1178993870 1854000607 1586023085 679368916.7 835704421.8 1015880530 574273757.1 491788237.8 591472433.1 811901845.5 600092948.1 499496458.7 763996454.4 712709247.2 647343381.9 glyceraldehyde-3-phosphate 5112335.309 9343394.69 8561232.317 2158677.123 9021344.083 4365997.315 9936160.521 11333023.04 7341827.485 6147995.201 14681744.3 10801427.92 3428764.519 5526770.073 6072228.628 3615163.098 2360762.194 3084102.435 4651923.05 2652224.777 2748819.317 4551936.529 3921319.488 3888412.951 glycerol-3-phosphate 25029777.18 27277250.78 33439084.04 13746155.99 27111533.12 17439513.58 31509387.91 34428617.32 26801147.86 23701850.79 39435124.97 28529970.33 24784176.12 44447679.57 49849367.31 23405167.44 18054013.97 22894780.63 30608075.74 22806842.8 21697139.62 25176399.95 23926452.13 21714171.31 glycerophosphocholine 2435549195 2691216347 2758002838 1856475215 2912827408 2122550393 2769115919 2913715813 2480069722 2472201287 3260190818 2694346951 1735002191 2146497715 2257678780 1739139559 1466467188 1534034962 1779519588 1512812825 1445619357 1881795074 1681553583 1713875020 glycine 3846867.848 4532700.107 4616826.272 2291952.778 4273348.258 3164065.53 3380391.194 4503138.108 2882935.525 7411787.306 5282792.054 4642525.521 2184917.754 3467215.771 3495478.112 1440323.904 1275175.28 2464257.878 2093952.926 2359099.85 1524888.96 1692433.472 1637005.657 1465658.508 GMP 4658940.705 6006340.188 6494661.204 2522615.002 4908062.105 3390410.918 6342195.579 6533479.559 4560283.11 4455230.093 7237265.86 5576328.06 3049120.924 4214094.107 4718264.236 2872790.515 2082828.619 2564702.291 3407820.139 2595609.894 2408828.409 3324066.242 2873881.689 3101511.61 GSH 712227350.5 910921935.1 866926783 578222561.2 1057746842 701171367.1 1044240580 1153137731 889271082.7 880443424.3 1445239516 1120235104 674559079.5 910032105.7 1000858600 816781929.2 649918872 729092565.1 720721872.5 565516906.9 546015116.1 954473907.9 822565174.9 805665023.7 GSSG 10944178.46 11535291.05 19133853.38 10731097.97 23304921.12 19228715.32 14980881.02 17648092.32 11578138.34 29714962.82 56144190.3 43644953.1 8424738.375 12458770.13 14724883.93 14458876.56 11201314.87 15329734.97 10529483.71 6261160.86 6787869.428 26764981.89 20955150.83 15572124.91 GTP 8861561.873 17348437.78 16176886.82 4329624.834 15800312.34 7383187.924 23479482.98 24434697.74 14920384.66 16628574.48 32294942.25 21896259.8 14425785.41 19810966.9 21585017.36 12655993.39 7243013.061 8794051.934 13984934.84 7210190.821 6948272.342 14401105.78 9377169.861 10669953.76 guanosine 90383.73159 147505.5947 137375.4122 33124.73372 87471.74003 49297.53804 117981.6201 171411.1765 110652.3584 130081.1413 159873.479 168883.2164 125025.8438 150136.9776 161985.7913 85758.98807 67430.64954 77105.18516 132192.6561 81917.42393 94310.92088 125416.1581 127564.3373 109279.114 histidine 77697453.24 127908828.2 150678502.5 39219688.96 127861307.9 118113738.4 83036943.57 133329684.8 121412010.3 103635386.8 198393882.8 198408287.9 93431054.35 118133554.8 132250991.9 80075510.11 65778284.8 86027107.27 110566617.8 73709705.49 66444185.76 103089523.4 101246380.4 94306067.41 hydroxyglutarate 24232515.26 28103945.87 25855850.57 12172826.8 18949897.83 13575572.2 41039700.3 45211885.88 36915689.53 17060184.1 24254188.73 19233986.65 78979214.27 103107726.3 110039119.2 59157294.52 54499489.32 62011454.41 94666387.5 76925182.92 73916708.37 74115980.87 72018831.82 70383707.39 hypotaurine 2239884.83 2858596.898 2971551.158 1453628.073 3038934.787 2055048.845 3055392.198 3421757.73 2366472.843 2262844.971 4094804.356 3335534.64 1605550.803 2265010.993 2605490.921 1735051.161 1346441.164 1601249.072 1723968.42 1309729.884 1177363.126 2147347.321 1631828.012 1646560.04 imidazoleacetic acid 9014801.15 11741028.8 12916906.37 6507520.084 10173158.09 7855798.491 11626810.9 12171019.59 11206480.83 6933171.833 11278188.88 8462498.771 13118977.01 15559239.14 12894985.86 10186700.33 9273273.422 10054598.23 12915025.77 9193694.991 9436100.333 9522211.341 8682438.691 8730645.734 IMP 4751497.394 5692374.768 6515948.449 2502252.034 5038621.509 3039591.295 7470771.923 8984159.483 6744857.912 6129835.415 12655742.93 8557172.36 1451395.265 1926034.07 2352481.231 1297077.332 885595.1312 1013492.228 1732001.155 1337718.733 1181587.567 1532563.293 1262858.024 1228071.142 kynurenic acid 90620.55767 50139.04341 21870.38826 75351.25175 256532.8927 204747.3182 71230.72932 57125.71561 30093.98346 27233.91928 110156.9473 48884.87659 77391.57985 56069.5136 149168.2491 192405.4946 128133.5253 64467.28961 63047.08539 67314.46378 50550.80457 125081.5163 125512.2042 18680.29442 kynurenine 1235524.44 1430396.38 1084800.668 2662895.34 5122166.084 4273680.85 991073.0921 1223401.333 995467.2763 1165467.509 1757111.648 1740557.428 680865.4877 828592.2268 907127.7701 2439003.185 2093028.365 2917789.4 880622.9827 559039.6235 463921.0801 800996.5296 821160.8934 773056.3555 L-2-aminobutyric acid 2419790.12 4387980.881 4733970.242 1801911.023 3435410.769 2158599.825 4492773.346 4783206.729 3463653.615 3417953.655 5411082.982 4499568.562 4002668.814 4584846.031 5175180.617 3661681.511 3338707.335 4043965.573 5102718.086 3417228.761 3401272.333 4468541.596 4294752.8 4447562.574 lactate 94989023.64 103041230.7 70062238.45 87193259.4 108034567 97334314.24 85721980.59 107778884.4 95401545.76 106963012 121510619.6 118032388 75013694.27 91991418.53 106716203.9 73175019.54 73896952.41 87003400.8 101901667.4 86564327.94 88792923.35 117047933.1 113793700.1 90023530.18 lauric acid 4119615.55 4615876.807 2984234.399 3145011.715 5217245.493 2851342.763 6588600.445 4554971.343 6158677.581 5745722.246 7510225.899 5065695.055 3179487.564 6043984.254 5989901.019 3336402.494 2021035.688 3506728.796 4438548.012 3247847.196 2471643.469 8755989.916 5072536.054 3374701.724 leucine / isoleucine 742404270.8 850163225.6 712111561.6 511267047.5 789656424.1 676588908.9 736931456.6 860517715.1 648264603.4 822808765 1184870101 1037624765 442800816.7 553110249.4 664077681.7 401005967.3 355132337.2 424291042 534341536.7 406094920.5 341128823.4 579830025.2 555300149 498928621.9 lysine 103792249.4 140562620.1 87272615.39 56660765.22 117848004 98480522.25 92660567.65 120031184.8 79784621.55 92126881.34 154616338 144896662.5 80125765.89 94611677.53 126513269.4 65518965.38 53843014.01 72110457.55 110272405.5 65947067.24 49940041.47 80441637.95 88127645.16 73520503.53 malate 217821734.9 233704234.7 240046430 136704990.4 211084847.2 163569251.4 305260055.8 331855086.9 275401425.1 263183353.2 299575565.9 250807772.2 1389927943 1708207121 1902691044 1293131263 1077980632 1180657565 1501099613 1147919422 1123649263 1539353161 1391347178 1359176513 methionine 308448837.7 353326826.9 301726916.7 123572370.1 202496085 161777486.3 282642237 330887460.6 284950724.9 304045548.8 410615980.3 391554198 180578408.2 201907274.7 230045434.4 92451216.44 82390074.45 97248832.68 214232045.6 154753728.9 139077333.2 205287255.8 204177980.5 183986033.5 methioninesulfoxide 12105765.98 11587604.59 13483228.4 76643281.77 174124254.1 112368722.4 11121266.4 14962106.69 8157377.846 10318741.65 25788937.58 17707625.66 6448305.825 14388097.42 13270552.77 89008912.17 69227814.55 84951211.64 10859312.26 6463627.067 6510373.937 9149622.951 7065891.391 5197548.91 myristic acid 251433460.4 479802916.4 353321106.1 410297623.8 627580353.7 314533284.6 1182345232 416446479.1 829566457.2 308917378.2 830177433.6 513445276.6 222099081.1 856772938.9 879484530 444725120.9 264424469.4 512389399.4 463200763.6 456471738.1 273775866.3 1228234392 392874955.2 368470317.6 N-acetylglucosamine-phosphate 1264617.064 1673370.527 1869314.642 292515.3949 526653.27 409711.6176 1649723.758 1884951.462 1489865.969 5204412.614 4821220.957 6623974.834 1208840.086 1603478.348 1835680.508 512213.1477 289780.2954 429864.4152 1104057.81 753405.238 784767.4735 9808148.75 2209374.406 4040819.134 N-acetylglutamate 40627769.66 48571939.76 50032782.44 19268920.42 35645332.48 23319254.48 60321585.48 69739582.89 51352170.88 47332525.81 81269126.46 59613501.19 47401721.01 66933521.63 73191561.01 38082367.06 32167484.18 36636752.59 57348893.45 45416409.4 41482723.23 62801020.82 54444774.67 52050428.98 NAD+ 46809151.25 55156286.29 48971525.74 34486386.42 53829616.51 42361863.28 56677695.6 59412063.99 52406211.17 46875286.15 76787151.7 58148068.15 50625340.45 63822044.78 71101045.56 47325420.08 42322643.19 43501240.72 44923232.78 43312576.78 39780405.97 52372905.9 48074251.98 45362328.11 NADH 17522196.73 21798788.83 21670835.28 9610837.696 18909976.77 14072563.67 25724099.37 28064692.17 22561284.39 13823730.14 21112788.12 16229364.2 11579728.84 16711924.51 23069852.9 14855562.31 12030717.1 12461090.42 16602218.36 12730323.85 11793441.01 13445600.24 14389320.3 16632283.56 NADP+ 1598771.133 2171150.998 2124963.953 985222.3512 1963451.43 1356297.667 2436465.658 2897461.784 2088182.58 1739203.175 3060776.103 2354022.14 1772454.592 2358855.662 2757170.836 1523654.19 1190561.166 1563556.603 1807352.122 1364111.722 1282641.069 1952483.725 1486223.538 1526912.089 nicotinamide 117717882 148102212.5 97496030.42 78252304.23 127348213.8 116665723.2 102361211.7 132951248.5 99336155 106062857.6 164015211.3 169158267 106226722.4 126612681.8 149039668.4 97446893.68 84752033.26 100543614 132941945.3 88097843.74 77293234.2 107984091.8 112909735.4 109056218.2 N-trimethyllysine 1037021.339 1131684.484 1052298.325 659192.0014 1088908.711 749857.2312 1097974.92 1191604.151 938438.3738 985524.5347 1609167.59 1137816.841 497373.3422 620232.3943 636748.4052 426707.1257 355118.1631 402664.9854 478802.3496 430832.1736 387393.2548 509452.0551 471473.7882 456702.2406 oleic acid 13910897.63 18932876.01 13314464.73 8517630.887 18325182.95 12209754.16 17154246.89 19819147.89 14028472.42 139863999.5 239633658.1 185646355.3 14364928.65 19911187.15 22782459 14277513.07 8583464.425 13548919 15164601.09 9244159.006 8425557.99 185680456.2 137881244.4 124134997.5 ornithine 4882266.259 4775694.793 2610352.55 3384645.825 4246875.573 4394967.979 3067551.112 3373531.481 3086037.737 3856635.5 4374880.44 4853365.701 2851554.763 2794936.726 3289702.354 2429432.806 2171779.865 2741974.614 3390574.542 2660204.905 2084940.83 2653032.52 3366433.917 2931058.294 orotate 628655.6549 1169145.354 1057088.721 494621.4983 732071.7881 339511.2735 435661.587 1175223.574 866233.5432 652838.3569 1220995.117 773655.5284 2188236.295 2973452.124 2504141.292 1769716.808 2247420.934 2688501.532 1903332.822 1629889.781 1071855.722 3546417.996 1750837.442 2314480.809 palmitic acid 234437740.8 314765615.4 267946211.7 293162424.4 458257392.6 228573100.5 545510910.2 369894099.5 581335605.7 257073667.9 511096607.4 349246400.9 280094286.4 477561333.4 540013251.8 305245320.4 202264227.5 275247075.6 347022988.6 232179644.2 220197919.8 673984333.6 270423749.2 239202523 phenylalanine 601705889.2 685379988.6 551635618.3 407439640.2 637095032.8 555291894.5 512688680.7 602018996.2 523237984.2 594163704.6 781155971.6 761708237.5 342129086.4 371167043.8 417573545.4 292059681.1 281607535.1 335120181.2 407658136.7 319550991.1 274042199.7 395653571 410990123.3 365577532.5 phosphate 119195079.4 126265973.9 97780370.19 74042367.1 122225462.7 100406702.4 109093801.5 124245718.3 95457076.27 93516922.19 148909959.2 131658042.9 109093801.5 133336868.4 143438146.4 96972267.96 81012248.86 98992523.54 130306485.1 94850999.6 78890980.49 108081015.8 102989861.4 101916381.9 phosphatidylethanolamine 101641.4279 171283.1652 134449.8603 29544.70847 136633.9553 60475.55364 209604.9011 258577.7061 210082.0283 164088.1812 294764.1729 210706.7301 247939.6479 342125.2311 444176.8453 162651.8802 129967.6872 147319.7312 321948.5173 236319.6625 207722.3141 310759.1779 231066.9867 221841.276 phosphocholine 3320993080 3610163337 3642323291 2731685816 3835007501 3140823750 3856490303 4006475195 3492272064 3471032500 4295818021 3803155788 3449434954 3835068686 4060169010 3331492735 3106700559 3202990754 3599490282 3063814534 3117449139 3728102942 3438753309 3353022352 phosphocreatine 528490.3299 674204.785 693229.6729 390509.6677 693973.6748 404728.3305 764873.7456 819993.9504 591076.7461 514801.9175 847546.9328 617905.1157 660908.4149 899785.941 1011651.299 712276.9426 512091.9498 601907.2034 660401.152 462174.4319 465110.2703 680362.645 589475.8917 585479.5016 phosphoenolpyruvate 18574976.1 23315500.62 26332123.43 9569857.496 20662674.18 12967211.55 25856115.21 27900986.27 15786028.54 18556812.72 35329811.8 24743746.1 25898609.96 39679416.73 41187043.32 25760454.44 15780325.91 21658765.12 26747975.29 17462876.03 16300582.62 28619418 25896221.8 27259074.02 phosphoglycerate 19444603.77 33217408.66 27121405.46 7928498.681 30103716.51 15157142.52 43274924.73 46964528.65 29604804.05 26390452.26 56911323.11 39534779.04 34483289.83 61499304.87 71798535.56 37881107.79 23256437.84 30985626.36 48604934.84 27462698.84 26298664.6 52270054.98 42475853.77 40914297.21 phosphoribosylamine 514330.5846 833331.8172 504229.7526 344823.9944 990292.8937 577243.8072 1039343.926 1179831.334 790372.1822 1299661.55 2576934.742 1979625.881 371179.1147 634874.9802 635246.2048 506587.5496 274351.8294 350088.2645 456064.4589 336346.1094 304835.1712 600154.4822 594042.1659 544874.326 phosphorylethanolamine 813398.5321 1099743.397 1047784.427 597301.8156 1012201.097 675578.1685 1263793.577 1346803.196 949371.2424 863870.1972 1710513.829 1145979.474 1068085.953 1594240.534 1897754.1 1039577.147 831107.3116 997722.122 1206398.643 894468.1325 824922.0283 1179591.97 1004284.549 977896.862 phosphoserine 10358791.11 13365847.57 14419408.29 6962529.345 15852532.72 10039837.42 11470347.29 13260614.99 9264393.928 16944941.16 28627347.59 22734650.69 4160094.355 6097368.926 7172072.132 4005707.449 2893065.27 3308304.002 4168241.321 2825343.217 2868156.793 5226298.115 4479186.188 4205528.887 proline 122247615.3 136718517.3 121024988.6 81277487.28 127906935.2 100279082.5 161407763.1 184201270.7 158764868.8 143321732.6 167553848.3 158746317 652952127.1 799884118.8 822943572.7 616989317.4 532727416.2 604953843.5 832958317 679005639.8 642124061.9 849899866.4 760239831.7 661541192.8 propionyl-carnitine 1985192.381 2110890.673 2217398.894 1429385.11 1931623.369 1821992.272 1688190.52 1780050.534 1873195.094 1853104.208 2208257.299 1964542.232 3520631.03 3928732.877 3998408.106 3441484.976 3274497.421 3428808.024 2340610.093 2238872.325 2144981.516 3749950.536 3871373.021 3701669.063 PRPP 102941.0254 251511.5698 371259.0467 44102.21849 206334.8073 107027.2187 360756.796 529135.2136 292340.9812 62803.76058 417201.9283 278715.4389 155463.5242 359835.6617 448506.4487 164607.9073 100133.5236 126631.3821 182089.0794 99177.52128 95805.39269 148720.9169 116647.7275 72796.14572 pyruvate 20544282.7 25613220.6 18313147.97 9109747.213 16293679.01 18707892.64 9590343.821 14799930.43 14949573.01 8643732.763 9626179.699 13383865.54 15483456.31 15910359.29 16728834.28 8004446.039 10359932.36 13740821.92 16689834.26 11774345.27 12609017.65 10909006.65 15147769.33 10502590.31 quinolinic acid 569262.1833 354117.649 237270.5643 382743.0463 369708.4884 497258.6442 234534.42 175846.7892 448775.7292 500530.9545 585699.36 277208.003 178424.9178 304765.7958 149554.3483 72715.38103 225380.5239 337687.291 302825.5044 356351.9678 302462.2725 388712.1372 316937.4945 216925.7708 rib/ribul/xylul-ose-phosphate 2685403.744 5094519.139 8159061.149 1235960.628 5953019.175 2384301.802 4736196.73 7044359.636 5080489.072 5484953.729 16411718.92 13164952.98 1780427.61 2682118.99 3562451.208 1626441.779 1161875.019 1733137.013 2033311.135 977112.2289 1140555.528 3408715.273 2902416.093 2504078.483 riboflavin 370744.401 442618.4914 337296.8672 78670.17248 188662.4205 143997.4667 137848.42 380000.3562 280306.7995 288776.8568 488682.5486 571326.3543 305480.5305 382895.7225 414969.2173 88674.59596 68156.44473 120382.7178 386647.0975 248336.6584 209035.9043 286259.7478 320860.8403 266595.9962 S-(1;2-Dicarboxyethyl)glutathione 82404208.14 99362278.05 117736243.4 51917877.38 94444423.17 61684123.98 112050932 121442501 91163679.23 87186471.71 141915921.4 111943036.8 11075084.15 17963154.69 21039287.11 11227663.13 8357225.33 8983815.296 11637887.16 7874003.731 7347400.161 15004164.6 9922576.363 9142979.501 S-(2-Succinyl)-L-cysteine 35114489.46 41249853.81 45979780.35 41351108.23 75349631.69 53190179.78 46605546.21 50824472.57 39228506.8 80567808.39 114181338.9 99706984.81 7145419.87 9543089.193 9245191.315 11598040.23 8832624.463 10365523.26 6752493.624 4948521.408 5084023.46 18097234.66 12969015.15 12902364.94 saccharopine 2332999.093 2764227.981 2952753.029 967333.0852 1965712.46 1096343.526 4339161.22 5267075.121 4018666.914 1911498.23 3621335.288 2400081.352 360248.2427 586729.0933 737071.7375 351355.7907 288685.432 323374.9275 690508.6647 312922.2033 347891.5314 472699.6037 408999.6864 275602.3511 S-adenosyl-homocysteine 1967314.272 2393962.987 2038456.71 1260538.047 2669042.644 1773835.495 2287692.997 2563599.417 2155047.395 1452067.773 2489920.396 1748082.233 1931538.809 2847659.664 3073156.802 2132309.863 1517132.143 1774906.747 2058214.094 1679860.349 1642437.441 1825743.763 1555679.72 1606079.329 S-adenosyl-methionine 11934533.31 11645901.75 11254145.62 7321234.528 8754954.394 7547754.839 11151790.18 11750768 11391699.81 8883880.59 10051122.75 9137869.162 10266224.58 11526699.91 11862839.84 6905066.835 6556733.005 6951560.242 10532486.43 8681404.405 8866971.88 9450577.305 8555031.802 7696280.771 SAICAR 14275078.56 17994685.22 18957312.7 7110742.218 14330897.7 9734838.78 15515027.72 18428015.39 12121098.78 16426879.87 32733689.42 23147144.39 2011404.824 2886686.113 3561126.778 1424899.053 1076394.641 1240183.263 1740851.527 1216681.25 1004138.806 1262412.631 990050.7693 920785.8787 sarcosine 14994993.89 15723917.21 14266070.58 11975168.73 17181763.83 15099125.79 16348708.62 17285895.74 15307389.6 13239329.63 17409197.23 16262483.64 12808223.95 14682598.19 15828049.11 14266070.58 11871036.83 12495828.24 13641279.17 10621454.01 11975168.73 14386043.22 13239329.63 10385883.37 sedoheptulose-7-phosphate 929864.7553 1057453.691 1179481.444 557373.7462 1225617.163 822707.5539 1306375.892 1483027.842 1087175.269 1077006.688 1805481.535 1437707.59 637390.698 869869.4984 948597.8061 565950.9362 406024.9209 511067.8375 680783.7117 491491.7888 494148.6686 720550.918 667604.4871 575897.6529 serine 22673197.21 24820102.94 23716159.72 13918476.38 22353197.23 17995577.75 21212464.09 23976858.69 19554289.63 21245124.25 32481788.39 26358845.76 9509498.591 11221615.86 12746004.37 8056639.037 6600450.175 7775928.533 10087151.13 8126746.841 7275024.85 9106342.139 9795328.904 9276047.475 sorbitol 128956837.7 159311061.1 173376081.8 100492946.6 200123500.5 135093884 179885853.6 186403049.5 143056361.1 124642349.8 203764586.6 161483061.1 118124291.4 153872340.7 172289868.5 149148626.5 111699350 119185687.1 110531854.3 82043402.14 76709985.52 106760096.1 100587351.1 105352015.9 stearic acid 95687348.13 135812305 138259339.7 119730034.8 177406421.6 78095492.79 197886238.8 161384622.9 205554390.2 0 0 0 129638666.8 223835935 179825902.3 161387480.3 94884493.23 133224495.5 141989422.1 110660989.4 106449165.3 0 0 0 succinate 154525239.2 172591399.1 178145743 86187658.51 179140910.7 116542730.1 135242353.6 159845003.2 111772889.8 143310029.4 269060773.6 200556933.2 66793453.04 99130074.76 105540354.8 63833445.21 50080385.61 61472427.63 69580011.25 50352420.63 44600463.18 85468957.58 79648828.55 72747486.9 taurine 356354122.2 420919234.2 389239015.6 278891135.5 412510429 385595566.9 379426298.9 437213733.9 361867369.6 349024203.3 513218356.4 475754837.9 320333676.2 381650006.6 413300866.7 323754933.6 272215146.3 318227763.8 331342828.4 274356789.4 260197707.3 366216224.2 306460752 314879564.7 threonine 308321017.4 349339581.5 303487709.4 194791562.5 322028119.8 256396020.7 274930447.3 318764529.5 278617724.6 324420854.5 452209639 411723330.7 195206256.9 208560048.7 261702974.8 168588749.9 130627483.9 168934354.1 218939013.6 149130598.4 136826617 212981693.2 211597512.6 190860319.8 trifluoromethanesulfonate 34511351.07 42549709.23 40298968.95 24222252.61 39548722.18 27116061.55 41585106.25 51016779.84 39012831.64 34837811.58 60242615.72 42877306.56 34511351.07 50480889.29 56697219.61 36762091.35 28295020.75 31188829.69 34832885.39 27973486.42 30117048.6 41698180.63 33765878.92 34087458.72 tryptophan 31794189.24 40230040.74 32360451.32 12413397.18 24384866.15 18577222.46 31679597.64 38276275.41 28028809.33 32152878.32 52426296.32 46290765.14 19715850.86 24157783.82 29057948.68 11219312.3 8866849.98 11171706.02 23594784.83 15273219.21 12533864.54 21651710.82 20627794.19 18800848.08 tyrosine 147804303.1 186934891.5 153272740 81046621.42 164517735 117709160.6 154821805.6 181658958.1 135541757.6 156606365.6 250704845.9 217237146.9 87276485.8 110333723.9 132592115.8 74315581.01 56925401.03 70007155.72 102979326.2 72127814.51 58965390.03 95287678.91 91950193.33 85563161.44 UDP 1407712.964 2208427.987 2065092.524 647062.2852 1982601.887 1035896.657 2675040.413 2929644.147 2010264.582 1972817.525 3584529.718 2474302.646 2758456.773 3684372.116 4268306.167 2497575.428 1533168.585 1915276.746 2656031.699 1596240.526 1633295.081 3092155.539 2213384.281 2228708.815 UDP-glucuronic acid 10512103.66 15098343.04 13755601.81 5653014.558 14694073.81 7818210.396 18961050.57 19568012.16 13391155.06 13221751.46 23579081.53 17766578.62 15075558.15 22541499.88 24888816.68 14606173.66 9215369.423 11659157.85 15686834.54 9699132.463 8699776.936 17794879.07 12732023.81 13199620.91 UDP-N-acetylglucosamine 65069173.58 82949826.15 85426421.36 40145387.85 78299135.83 49659869.26 93662752.77 98297016.96 78461048.35 68244205.42 119592265.7 83219161.33 75561373.51 109674057.1 114579576.8 74888903.49 52227362.79 59911605.74 65284841.87 52409862.15 53116740.29 88690157.16 76340315.46 77069067.66 UMP 6324062.819 8833285.551 8664453.828 4261390.807 7096563.427 4950365.885 8825314.407 9482025.297 6855347.214 6743542.633 10646786.63 7768914.728 7016824.319 8715636.782 9811528.316 6206265.249 4420784.434 5385391.587 6521451.031 5112678.815 5204237.199 7167988.668 6298213.106 6346147.912 uric acid 246302.1235 344725.0715 128136.7597 46348.65133 303256.5503 202914.0991 185458.5958 138654.6181 60616.23024 75427.96883 165006.7491 331017.3721 188415.1787 187439.8598 299684.0518 166353.8277 158662.5482 197652.9025 161983.8365 59488.26466 64552.42881 384200.3062 487653.6431 147598.6001 urocanic acid 3079528.955 1250081.737 2864385.528 3485580.623 1309299.635 3276809.737 4441869.173 2001270.504 3665744.898 6106903.742 2794676.951 3462246.019 3984989.686 2190840.69 4118831.225 4870497.039 4266247.398 4134435.68 4083420.564 6475489.905 4778975.828 4796622.143 5681709.366 2887041.584 UTP 17042848.24 29815471.55 27870687.14 8227703.345 27499581.54 13615218.73 39940564.71 43004553.72 27415143.93 30244006.11 51405011.37 35311662.08 45143714.82 53413312.52 59989495.89 40276936.79 23325746.85 27270200.09 40826842.43 22634759.42 23212728.32 45663364.03 30494582.52 33704357.41 valine 576672041.8 653103903.1 338499106.6 372651639.6 645544811.6 542163404 438556605.7 642552028 500217276.7 538968878 615186476.6 841126188.4 388193067.2 342624831.8 367724677.1 270191843.8 279625324.9 376409052.7 481525547.5 332159092.8 280610076.3 395461259.6 416788950.8 397887146.4 XMP 112354.5801 118282.2583 171411.1467 36889.52766 71739.96304 43777.82025 165035.8885 153428.8867 94790.0644 111415.8173 209043.1914 167427.3769 65266.40311 133046.9958 117752.4614 18736.06813 0 32967.90482 94234.21054 60178.74207 53038.11602 84060.88534 54245.94631 64318.3175 xylonic acid 1437964.608 2057154.393 1591136.239 1446590.922 2168388.399 2038714.887 2375560.794 2907351.261 1702589.603 2031880.221 3610446.441 2389196.749 2569595.584 3854659.076 5654233.843 3007490.197 1860995.297 2368217.554 3532818.089 1819186.411 1592523.086 3490512.149 3001195.626 3028236.165 xylulose 2908580.121 3441522.519 2877301.282 1119810.377 1803606.241 1532265.401 2641872.754 3149381.323 2755315.795 2972930.622 3753999.84 3705606.006 1750663.324 1878214.594 2104567.865 883219.6522 838928.0315 841516.2532 1678853.037 1337142.733 1103635.788 1816679.056 1790660.162 1712189.09 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z at analysis retention time, min PubChem ID used ionization mode 1-methylnicotinamide 137.072 3.85 457 positive 3-hydroxy-trimethyllysine 205.155 9.52 439460 positive 4-aminobutyrate 102.056 8.13 119 negative 5'-methylthioadenosine 298.097 2.28 439176 positive 6-phosphogluconic acid 275.017 10.66 91493 negative acetyl-carnitine 204.123 4.73 7045767 positive acetyl-CoA 808.119 6.75 444493 negative adenylosuccinic acid 462.067 11.19 447145 negative ADP 426.022 8.7 6022 negative AICAR 337.059 8.65 90471726 negative AIR 296.064 8.76 161500 positive alanine 90.055 7.3 5950 negative alpha-ketoglutarate 145.014 8.96 51 negative AMP 346.056 7.63 6083 negative arachidic acid 311.296 1.56 10467 negative arginine 175.119 12.73 6322 positive argininosuccinate 289.115 9.65 439998 negative ascorbate 175.025 8.03 54670067 negative asparagine 133.061 7.71 6267 positive aspartate 132.03 8.38 5960 negative ATP 505.988 9.65 5957 negative betaine 118.086 4.93 247 positive CAIR 338.039 7.75 165388 negative carbamoyl-aspartate 175.036 9.81 279 negative carnitine 162.112 6.35 288 positive CDP 402.011 10.08 6132 negative CDP-choline 489.115 8.51 13804 positive CDP-ethanolamine 445.053 9.33 123727 negative choline 104.107 9.63 305 positive cis-aconitate 173.009 10.71 643757 negative citrate / isocitrate 191.02 10.82 311 negative CMP 322.045 9.18 6131 negative CoA 766.108 7.68 87642 negative creatine 132.077 7.35 586 positive creatinine 114.066 3.89 588 positive CTP 481.977 11.03 6176 negative cystathionine 223.075 9.15 834 positive cysteine 120.012 9.12 5862 negative cysteine-glutathione disulfide 427.095 9.84 3080690 positive cystine 239.017 8.82 595 negative cytidine 242.078 5.43 6175 negative dAMP 331.068 9.88 12599 negative dATP 489.994 9.12 15993 negative dCTP 465.982 10.37 65091 negative dihydroorotate 157.025 5.64 5461056 negative dihydroxyacetone-phosphate 168.991 8.75 668 negative dTMP 321.049 6.97 9700 negative dTTP 480.982 9.33 64968 negative FAICAR 365.05 7.38 166760 negative FGAM 312.06 9.19 5462266 negative FGAR 313.044 8.7 130805 negative folate 440.132 10.03 135398658 negative fructose 179.056 6.48 2723872 negative fructose-1;6-bisphosphate 338.989 10.92 10267 negative fructose-1-phosphate 259.022 8.6 65246 negative fructose-6-phosphate 259.022 9.18 69507 negative fumarate 115.004 9.28 444972 negative gamma-butyrobetaine 146.118 6.4 725 positive gamma-glutamylcysteine 251.07 7.76 123938 positive GAR 285.049 9.51 160913 negative GDP 442.017 10.71 135398619 negative glucose 179.056 7.22 5793 negative glucose-6-phosphate 259.022 9.82 5958 negative glutamate 146.046 8.13 33032 negative glutamine 145.062 7.58 5961 negative glyceraldehyde-3-phosphate 168.991 9.33 729 negative glycerol-3-phosphate 171.006 8.54 754 negative glycerophosphocholine 258.11 7.15 657272 positive glycine 76.039 8.05 750 positive GMP 362.051 9.75 135398631 negative GSH 306.077 7.93 124886 negative GSSG 611.145 10.43 65359 negative GTP 521.983 11.65 135398633 negative guanosine 282.084 6.01 135398635 negative histidine 154.062 7.27 6274 negative hydroxyglutarate 147.03 8.7 43 negative hypotaurine 108.012 7.58 107812 negative imidazoleacetic acid 127.05 5.72 96215 positive IMP 347.04 9.01 135398640 negative kynurenic acid 190.05 2.06 3845 positive kynurenine 209.092 4.73 846 positive L-2-aminobutyric acid 104.071 6.84 80283 positive lactate 89.024 4.62 612 negative lauric acid 199.17 1.6 3893 negative leucine / isoleucine 132.102 4.83 6106 positive lysine 147.113 12.24 5962 positive malate 133.014 9.28 525 negative methionine 150.058 5.25 6137 positive methioninesulfoxide 166.053 6.4 158980 positive myristic acid 227.202 1.56 11005 negative N-acetylglucosamine-phosphate 300.049 8.44 439219 negative N-acetylglutamate 188.056 7.93 70914 negative NAD+ 664.116 7.71 5892 positive NADH 664.118 7.42 439153 negative NADP+ 744.083 9.89 5886 positive nicotinamide 123.055 2.59 936 positive N-trimethyllysine 189.16 10.84 440121 positive oleic acid 281.249 1.56 445639 negative ornithine 133.097 11.17 6262 positive orotate 155.01 5.48 1492348 negative palmitic acid 255.233 1.56 985 negative phenylalanine 166.086 4.2 6140 positive phosphate 96.97 6.81 1004 negative phosphatidylethanolamine 298.07 8.7 5327011 negative phosphocholine 184.074 8.15 1014 positive phosphocreatine 210.029 8.7 9548602 negative phosphoenolpyruvate 166.975 10.43 1005 negative phosphoglycerate 184.986 9.92 439183 negative phosphoribosylamine 228.028 9.12 150 negative phosphorylethanolamine 140.012 9.01 1015 negative phosphoserine 184.002 9.6 68841 negative proline 116.071 5.99 614 positive propionyl-carnitine 218.139 3.94 107738 positive PRPP 388.944 11.58 7339 negative pyruvate 87.009 3.6 1060 negative quinolinic acid 166.015 4.33 1066 negative rib/ribul/xylul-ose-phosphate 229.012 9.12 439190 negative riboflavin 377.146 3.18 493570 positive S-(1;2-Dicarboxyethyl)glutathione 422.087 11.36 329770102 negative S-(2-Succinyl)-L-cysteine 236.023 10.31 N/A negative saccharopine 275.125 8.8 160556 negative S-adenosyl-homocysteine 383.114 6.48 439155 negative S-adenosyl-methionine 399.145 8.36 34756 positive SAICAR 453.066 11.97 160666 negative sarcosine 90.055 7.86 1088 positive sedoheptulose-7-phosphate 289.033 9.5 22833559 negative serine 106.05 8.01 5951 positive sorbitol 181.072 6.69 5780 negative stearic acid 283.264 1.51 5281 negative succinate 117.019 8.7 1110 negative taurine 124.007 7.42 1123 negative threonine 120.066 6.99 6288 positive trifluoromethanesulfonate 148.953 1.89 2758875 negative tryptophan 203.083 5.32 6305 negative tyrosine 180.067 6.17 6057 negative UDP 402.995 10.66 6031 negative UDP-glucuronic acid 579.027 11.59 17473 negative UDP-N-acetylglucosamine 606.074 8.7 445675 negative UMP 323.029 8.65 6030 negative uric acid 167.021 6.59 1175 negative urocanic acid 139.05 5.51 736715 positive UTP 482.961 10.66 6133 negative valine 118.086 5.67 6287 positive XMP 363.035 10.82 10287649 negative xylonic acid 165.04 6.81 6602431 negative xylulose 149.046 5.22 5289590 negative METABOLITES_END #END