#METABOLOMICS WORKBENCH yz819_20230826_212817 DATATRACK_ID:4251 STUDY_ID:ST002835 ANALYSIS_ID:AN004632 VERSION 1 CREATED_ON 03-12-2024 #PROJECT PR:PROJECT_TITLE FGFR inhibition blocks NF-ĸB-dependent glucose metabolism and confers metabolic PR:PROJECT_TITLE vulnerabilities in cholangiocarcinoma PR:PROJECT_SUMMARY Genomic alterations that activate FGFR2 are common in intrahepatic PR:PROJECT_SUMMARY cholangiocarcinoma (ICC) and confer sensitivity to FGFR inhibitor treatment. PR:PROJECT_SUMMARY However, the depth and duration of responses are often limited. Here, we PR:PROJECT_SUMMARY conducted integrative transcriptomics, metabolomics, and phosphoproteomics PR:PROJECT_SUMMARY analysis of patient-derived models to define the pathways that fuel tumor growth PR:PROJECT_SUMMARY downstream of oncogenic FGFR2 signaling in ICC and to uncover compensatory PR:PROJECT_SUMMARY mechanisms associated with pathway inhibition. We find FGFR2-mediated activation PR:PROJECT_SUMMARY of NF-kB maintains a highly glycolytic phenotype. Conversely, FGFR inhibition PR:PROJECT_SUMMARY blocks glucose uptake and glycolysis while inciting a series of adaptive PR:PROJECT_SUMMARY changes, including switching fuel source utilization to favor fatty acid PR:PROJECT_SUMMARY oxidation and increasing mitochondrial fusion and autophagy. Accordingly, FGFR PR:PROJECT_SUMMARY inhibitor efficacy is potentiated by combined mitochondrial targeting, an effect PR:PROJECT_SUMMARY enhanced in xenograft models by intermittent fasting. Thus, we show that PR:PROJECT_SUMMARY oncogenic FGFR2 signaling drives NF-kB-dependent glycolysis in ICC and that PR:PROJECT_SUMMARY metabolic reprogramming in response to FGFR inhibition confers new targetable PR:PROJECT_SUMMARY vulnerabilities. PR:INSTITUTE mgh PR:LAST_NAME Zhen PR:FIRST_NAME Yuanli PR:ADDRESS 185 cambridge street, room 4100 PR:EMAIL yzhen1@mgh.harvard.edu PR:PHONE 4698792279 PR:DOI http://dx.doi.org/10.21228/M88M6V #STUDY ST:STUDY_TITLE Investigation of FGFR signaling controlled metabolism in FGFR2-fusion+ ST:STUDY_TITLE intrahepatic cholangiocarcinoma ST:STUDY_SUMMARY Genomic alterations that activate FGFR2 are common in intrahepatic ST:STUDY_SUMMARY cholangiocarcinoma (ICC) and confer sensitivity to treatment with FGFR ST:STUDY_SUMMARY inhibitors. However, the depth and duration of responses are often limited. ST:STUDY_SUMMARY Elucidating the FGFR2-driven oncogenic program and the adaptions to FGFR ST:STUDY_SUMMARY inhibition is needed to gain insight into the biology of these tumors and inform ST:STUDY_SUMMARY future therapeutic development. Here, we conducted metabolomic analysis of ST:STUDY_SUMMARY patient-derived models to define the pathways that fuel tumor growth downstream ST:STUDY_SUMMARY of oncogenic FGFR2 signaling in ICC and to uncover compensatory mechanisms ST:STUDY_SUMMARY associated with pathway inhibition. We find FGFR2-fusion+ ICC maintains a highly ST:STUDY_SUMMARY glycolytic phenotype in FGFR2+ ICC. Conversely, FGFR inhibition blocks glucose ST:STUDY_SUMMARY uptake and glycolysis, while inciting a series of adaptive changes. Thus, we ST:STUDY_SUMMARY show that glycolysis is a key downstream effector of oncogenic FGFR2 signaling ST:STUDY_SUMMARY in ICC, and that pronounced metabolic reprogramming in response to FGFR ST:STUDY_SUMMARY inhibition confers new targetable vulnerabilities. ST:INSTITUTE Massachusetts General Hospital ST:LAST_NAME Zhen ST:FIRST_NAME Yuanli ST:ADDRESS 185 cambridge street, room 4100 ST:EMAIL yzhen1@mgh.harvard.edu ST:PHONE 4698792279 ST:SUBMIT_DATE 2023-08-26 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl07 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl RAW_FILE_NAME=SUB11589p2_Spl07.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl08 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl RAW_FILE_NAME=SUB11589p2_Spl08.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl09 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl RAW_FILE_NAME=SUB11589p2_Spl09.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl14 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 1h RAW_FILE_NAME=SUB11589p2_Spl14.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl15 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 1h RAW_FILE_NAME=SUB11589p2_Spl15.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl16 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 1h RAW_FILE_NAME=SUB11589p2_Spl16.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl20 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 24h RAW_FILE_NAME=SUB11589p2_Spl20.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl21 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 24h RAW_FILE_NAME=SUB11589p2_Spl21.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl22 cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 24h RAW_FILE_NAME=SUB11589p2_Spl22.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl10 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl RAW_FILE_NAME=SUB11589p2_Spl10.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl11 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl RAW_FILE_NAME=SUB11589p2_Spl11.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl12 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl RAW_FILE_NAME=SUB11589p2_Spl12.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl17 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 1h RAW_FILE_NAME=SUB11589p2_Spl17.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl18 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 1h RAW_FILE_NAME=SUB11589p2_Spl18.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl19 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 1h RAW_FILE_NAME=SUB11589p2_Spl19.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl23 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 24h RAW_FILE_NAME=SUB11589p2_Spl23.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl24 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 24h RAW_FILE_NAME=SUB11589p2_Spl24.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl25 cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 24h RAW_FILE_NAME=SUB11589p2_Spl25.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl32 cell line:ICC21 | treatment:Afatinib | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl32.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl33 cell line:ICC21 | treatment:Afatinib | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl33.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl34 cell line:ICC21 | treatment:Afatinib | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl34.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl35 cell line:ICC21 | treatment:Combo | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl35.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl36 cell line:ICC21 | treatment:Combo | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl36.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl37 cell line:ICC21 | treatment:Combo | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl37.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl26 cell line:ICC21 | treatment:control | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl26.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl27 cell line:ICC21 | treatment:control | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl27.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl28 cell line:ICC21 | treatment:control | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl28.mzML; replicates=3 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl29 cell line:ICC21 | treatment:Infigratinib | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl29.mzML; replicates=1 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl30 cell line:ICC21 | treatment:Infigratinib | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl30.mzML; replicates=2 SUBJECT_SAMPLE_FACTORS - SUB11589p2_Spl31 cell line:ICC21 | treatment:Infigratinib | labeling status:N/A RAW_FILE_NAME=SUB11589p2_Spl31.mzML; replicates=3 #COLLECTION CO:COLLECTION_SUMMARY 1 million ICC cells were seeded in 6 cm dishes under indicated treatments with CO:COLLECTION_SUMMARY triplicates to identify metabolic characteristics. Fresh media was provided 2 CO:COLLECTION_SUMMARY hours before harvest. For metabolite collection, media was completely aspirated, CO:COLLECTION_SUMMARY and cells were washed with ice-cold saline quickly. After washing, fully remove CO:COLLECTION_SUMMARY saline and cells can be scrapped in 1 ml pre-cooled methanol (-20°C) with CO:COLLECTION_SUMMARY internal standards (Cambridge Isotope Laboratories, MSK-A2-1.2), and transferred CO:COLLECTION_SUMMARY to glass vials, stored at -80°C until extraction. CO:SAMPLE_TYPE Tumor cells #TREATMENT TR:TREATMENT_SUMMARY ICC13-7 cells were treated with DMSO or 100 nM infigratinib for 24 hours, then TR:TREATMENT_SUMMARY labeled with 13C6-Glucose for indicated time points (0,1,24 hours). ICC21 cells TR:TREATMENT_SUMMARY were treated with DMSO, 100 nM infigratinib, 100 nM afatinib or combo for 24 TR:TREATMENT_SUMMARY hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were dried under N2 flow. Samples were resuspended in acetonitrile 50% SP:SAMPLEPREP_SUMMARY in water. The volume was scaled to the biomass. 15ul was used for the lowest SP:SAMPLEPREP_SUMMARY biomass, and all other were scaled accordingly. Standard mixes were prepared at SP:SAMPLEPREP_SUMMARY 100uM and run after the samples to allow for identification of the targets #CHROMATOGRAPHY CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo BETASIL Diol (150 x 2.1mm,5um) CH:COLUMN_TEMPERATURE 40 CH:FLOW_GRADIENT The LC program was as follow: starting at 93% B, to 40% B in 19 min, then to 0% CH:FLOW_GRADIENT B in 9 min, maintained at 0% B for 5 min, then back to 93% B in 3 min and CH:FLOW_GRADIENT re-equilibrated at 93% B for 9 min. CH:FLOW_RATE The flow rate was maintained at 0.15 mL/min, except for the first 30 seconds CH:FLOW_RATE where the flow rate was uniformly ramped from 0.05 to 0.15 mL/ min. CH:SOLVENT_A 20 mMAmmonium Carbonate, 0.1% Ammonium hydroxide, in Water CH:SOLVENT_B Acetonitrile 97%, in water CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap ID-X tribrid MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Data was acquired on the ID-X in switching polarities at 120000 resolution, with MS:MS_COMMENTS an AGC target of 1e5, and a m/z range of 65 to 1000. Data is analyzed in MS:MS_COMMENTS Compound Discoverer 3.3 (CD, ThermoFisher Scientific). A mix of standard of each MS:MS_COMMENTS target was run along the samples and used as the unlabeled reference for the CD MS:MS_COMMENTS labelling workflow. Isotopomer distribution is found in the exchange column, as MS:MS_COMMENTS % of 0 labelled carbon, 1 labelled carbon, 2 labelled carbon, etc. Those are MS:MS_COMMENTS corrected for natural abundance. For the compounds that couldn’t be analyzed MS:MS_COMMENTS by CD, the areas have been extracted with Tracefinder manually. MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area analyzed by Compound discoverer (counts x seconds) MS_METABOLITE_DATA_START Samples SUB11589p2_Spl07 SUB11589p2_Spl08 SUB11589p2_Spl09 SUB11589p2_Spl14 SUB11589p2_Spl15 SUB11589p2_Spl16 SUB11589p2_Spl20 SUB11589p2_Spl21 SUB11589p2_Spl22 SUB11589p2_Spl10 SUB11589p2_Spl11 SUB11589p2_Spl12 SUB11589p2_Spl17 SUB11589p2_Spl18 SUB11589p2_Spl19 SUB11589p2_Spl23 SUB11589p2_Spl24 SUB11589p2_Spl25 SUB11589p2_Spl32 SUB11589p2_Spl33 SUB11589p2_Spl34 SUB11589p2_Spl35 SUB11589p2_Spl36 SUB11589p2_Spl37 SUB11589p2_Spl26 SUB11589p2_Spl27 SUB11589p2_Spl28 SUB11589p2_Spl29 SUB11589p2_Spl30 SUB11589p2_Spl31 Factors cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 1h cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 1h cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 1h cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 24h cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 24h cell line:ICC13-7 | treatment:control | labeling status:13C6-Glucose Isotopic tracing 24h cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 0h as ctrl cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 1h cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 1h cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 1h cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 24h cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 24h cell line:ICC13-7 | treatment:Infigratinib | labeling status:13C6-Glucose Isotopic tracing 24h cell line:ICC21 | treatment:Afatinib | labeling status:N/A cell line:ICC21 | treatment:Afatinib | labeling status:N/A cell line:ICC21 | treatment:Afatinib | labeling status:N/A cell line:ICC21 | treatment:Combo | labeling status:N/A cell line:ICC21 | treatment:Combo | labeling status:N/A cell line:ICC21 | treatment:Combo | labeling status:N/A cell line:ICC21 | treatment:control | labeling status:N/A cell line:ICC21 | treatment:control | labeling status:N/A cell line:ICC21 | treatment:control | labeling status:N/A cell line:ICC21 | treatment:Infigratinib | labeling status:N/A cell line:ICC21 | treatment:Infigratinib | labeling status:N/A cell line:ICC21 | treatment:Infigratinib | labeling status:N/A 2-deoxyribose-5P 115071.0000 110656.0000 84878.0000 122859.0000 113927.0000 115840.0000 51349.0000 52368.0000 78102.0000 105503.0000 83818.0000 95951.0000 52841.0000 110452.0000 33467.0000 14785.0000 43549.0000 3-Aminoisobutanoic acid (2-methyl-beta-alanine) 138592591.7000 117946838.6000 114611625.0000 96000270.6100 99558836.2400 82887044.6000 103984607.4000 88582682.1900 106421549.6000 67967161.7800 68498711.5400 63536943.4700 59443440.7300 45730290.1700 62231927.2300 58788268.9200 54832052.4100 71427113.8700 230898173.6000 266589287.1000 165803707.6000 185041868.7000 192371475.6000 168440290.2000 254482278.9000 296321199.7000 228918303.8000 203030940.1000 264022360.0000 252078008.5000 3-Phosphoglyceric acid 11104216.1600 11748760.1600 10303435.9600 10977686.3400 11464034.0200 11133051.3800 12868003.0900 8622172.3030 12837982.6900 5589509.9540 6792219.8340 5985128.7880 9279274.5430 8387988.7210 7332740.0490 8997863.4600 9225326.5270 10346431.8500 21812636.7300 26802547.3800 14606923.8000 9499392.1140 14040073.1400 11652738.5800 23715519.9900 24946803.1300 24521642.4700 23418706.9100 36885412.7900 24839777.5500 3-Ureidopropionate 6-Phosphono-gluconic acid 9393217.9860 8101406.8810 7021214.7940 1677074.0570 2049091.8580 1771125.0850 7069086.3710 5113424.5910 8905145.1560 3621102.8960 4204075.1220 4365402.9590 1297333.9810 1038632.0210 1207909.6210 2411591.8090 2723570.1750 4236120.1450 3849775.3080 4638124.4350 2049496.7290 719209.4132 1968768.9560 1447822.4780 5902392.5630 5331686.3150 6236187.6940 5843057.9530 7458058.6800 4434693.9360 Acetylcarnitine 7410568435.0000 7199197441.0000 6991397265.0000 7264732642.0000 7377678062.0000 7672594000.0000 2049423379.0000 1611686716.0000 2149490553.0000 8442247312.0000 8717057841.0000 8820403205.0000 9348361871.0000 6866330823.0000 8775816286.0000 2787717926.0000 2634808522.0000 3186149685.0000 2454105476.0000 2639945605.0000 1753241321.0000 1895539973.0000 1872929131.0000 1683370622.0000 2360184552.0000 2490908151.0000 2399328673.0000 2089160327.0000 2709854288.0000 2424739747.0000 Acetyl-CoA 1042481.8160 1563648.4480 1347508.0400 1554486.7570 881737.3094 842271.5810 1343188.5280 924614.2944 1399167.6970 706130.5135 1587392.5340 966815.9798 2124284.9510 274713.2739 977332.7720 134398.4150 1333612.6110 88198.2528 134721.8601 77168.2300 21264.0070 54905.5016 80414.8145 35106.8645 47611.6101 42473.0209 Aconitic acid 15525157.9900 12986451.0000 15425691.4300 7696863.0030 6628855.3670 6617334.4670 9699897.0550 6709284.1890 9066342.2450 11061916.4000 10728857.1500 10873413.1400 6584105.6010 3721828.0620 6841830.5500 7596703.8470 5835517.9710 8789119.9660 26701073.7800 30091732.7200 16018131.8700 23075563.5400 21391718.6100 20154023.1900 20364134.5900 27550229.5600 24897543.6200 20729124.1200 42612025.1900 30037655.4200 Adenosine 277783652.0000 472297390.3000 345104937.3000 90123604.0000 257033895.5000 662053809.5000 558533523.6000 434830190.8000 628338038.8000 262383561.9000 520048045.4000 328823143.6000 190482104.6000 355594871.5000 451063049.8000 245325174.7000 331220836.7000 360808990.4000 52495391.6800 52828303.1300 27165549.5200 13138150.5200 57572163.0800 29089631.9800 32187747.2500 19878034.7300 28778221.1700 34115226.7500 37804236.0300 24921417.0700 Adenosine diphosphate (ADP) 69613236.4500 61786270.7100 59871099.1700 52724658.5300 56888968.8700 59446733.9100 64814454.7800 61229097.0300 71841473.2200 58441288.8300 59155020.9200 64172677.8000 50765812.0300 64470399.2200 62737759.5000 45663146.8300 53625249.6600 73498167.4800 68472597.6000 84139725.1900 58030170.7500 30113639.1700 70853194.6500 56499937.6100 68445011.1000 56649309.9200 76110909.8700 70837617.8200 77944020.9600 63607484.0700 Adenosine monophosphate (AMP) 11081266.2800 5913477.1440 7683916.2940 14594818.7400 13593947.5700 5545684.4350 8067267.4420 6501733.0760 7637843.7700 10085689.8200 6887743.1400 8890380.1130 13152683.2200 12010014.2200 11858360.8600 13248595.7100 12129559.6500 15128022.2800 13690186.4900 16378402.7400 8842502.4320 12266741.8300 14238860.9300 11441175.1200 10300986.0300 13209076.9500 12982122.9700 11022927.4600 15149048.1800 13273721.1900 Adenosine triphosphate (ATP) 203878925.8000 224457585.0000 199035356.5000 141282766.2000 212409815.6000 179657506.1000 196612924.9000 147298610.1000 189201714.1000 195044119.2000 181179812.0000 194116181.9000 169592924.7000 192433493.6000 172819952.8000 137640630.1000 184068759.9000 207625189.4000 181558407.8000 239020251.5000 152685893.6000 53952447.0500 239066783.4000 138274974.7000 197369191.1000 148184751.9000 186493265.7000 214217977.1000 294933050.5000 149752762.0000 Alanine 217374692.2000 208079633.2000 248618029.4000 173444017.5000 168044487.5000 168080310.0000 232288146.5000 280772085.3000 180266649.7000 204628165.7000 197557112.5000 176650669.4000 143860750.6000 152883077.6000 143455436.1000 146324301.9000 116988055.2000 141972660.9000 61262148.8600 63135178.2300 80994140.9300 81308882.6200 85591526.5900 95868748.0500 85511827.3700 90985955.3100 76642369.4000 72327066.4200 60702792.5900 63594509.4900 alpha-Ketoglutaric acid 36202859.3800 39921683.0000 37248857.5600 25442188.6300 32997680.2700 25316822.5400 33138829.2600 15440944.8200 15423202.6100 32146977.9600 38450416.6600 33851913.8500 29330835.1600 18118870.3500 23451787.0800 37939732.2300 31183654.5100 35846509.5500 63480288.9300 91131364.6000 53148507.4300 53256996.7900 59451832.7300 66549885.2000 71500662.9400 73912033.5000 83848650.2500 54491217.0500 99497030.9200 65912494.9200 Arginine 1977335952.0000 1881345128.0000 1382382879.0000 1911792062.0000 2121388404.0000 1753302505.0000 1657231477.0000 1243626205.0000 1833605349.0000 1618587656.0000 1523251119.0000 1585762233.0000 1636319300.0000 1855431001.0000 1983663307.0000 1562132292.0000 1971858731.0000 1839324905.0000 2182604873.0000 1600916585.0000 2046868286.0000 1950362923.0000 2129149189.0000 1698500121.0000 2337728694.0000 2189367150.0000 2063158900.0000 2609434473.0000 Asparagine 270678023.9000 247021414.1000 233485868.4000 236412979.3000 283240625.0000 234817974.8000 215316504.4000 179366626.2000 228095304.9000 147177446.8000 167337601.5000 171947668.9000 196369882.8000 154515174.0000 190148259.5000 150269364.4000 201816373.6000 209481069.9000 271125890.5000 318734689.4000 211349986.1000 205301378.2000 206211088.4000 175137418.0000 228902563.0000 301253042.8000 298348269.6000 246319104.7000 337207870.4000 280234870.3000 Aspartic acid 83363989.6300 80419654.4100 59861462.8000 136347751.1000 160196855.9000 129790239.6000 96260402.4900 85318475.2800 111965859.5000 51001046.2500 50257932.1700 52810707.8800 117149262.3000 89214905.5500 118910199.1000 75667878.2500 93756167.9600 103675976.0000 687043655.7000 766680242.0000 559906954.5000 584360430.7000 594116400.3000 537228428.7000 633826309.8000 696948769.1000 678659709.7000 554771102.2000 687272621.0000 581387282.3000 Beta-Alanine 67932608.5100 56058914.4700 63192182.9500 41189215.5100 34447645.2300 38927193.0000 22044631.6600 16910037.5000 20521995.0100 49404455.4500 52567754.5600 41792079.0700 34719871.6900 21711912.8400 30046124.8700 27037599.9400 9160289.8360 33174082.9800 64955686.1400 77314931.5300 43478958.0300 56017496.4500 61502558.8000 53848297.2600 55283456.4900 67388275.6300 70999363.8600 55002428.6600 80201926.4400 75000088.4900 Citric acid + Isocitric acid 209978187.8000 197115072.2000 276464839.8000 209034728.6000 213813672.7000 199379122.9000 272336773.8000 229980730.1000 288481888.2000 147834215.1000 207263649.0000 148078620.7000 181192343.8000 99581384.2800 138280246.9000 269583181.7000 200000709.6000 228069554.5000 349889033.9000 360507340.4000 321528596.4000 292854377.1000 289558333.5000 362086123.0000 360204176.0000 321154986.1000 341816545.0000 361720160.3000 470860081.5000 378380996.1000 Citrulline 34076790.9300 30606999.1600 21009946.7700 3002116.7730 3523258.1420 2402297.2730 1932115.8820 1257462.2570 2374997.5790 19565064.3500 20463314.0900 19251791.5700 3080372.3970 1509116.7150 2616921.5130 2527771.9790 3083869.6700 2385500.3500 39372039.1300 31115305.1600 30400711.9900 37726175.0200 37506234.2800 38612679.5400 42552912.2200 23759882.7000 41859924.2200 42866906.0300 37230915.1800 21470892.2100 CMP 6370272.1660 4249700.9920 5688790.1130 4443182.4380 6031112.0360 4773313.5490 3260585.0730 3340673.7790 3021254.9430 7235217.6530 5964660.7230 6407292.8510 7021863.9710 8199129.7250 7226621.2800 3358580.6580 4504822.5910 3774653.9040 5791389.5100 7131134.4060 4779477.3550 5830007.4340 6212380.1210 6211739.6850 4880251.1290 6109826.1050 5768680.5290 4717863.8890 5271548.7760 5850315.7350 Creatine 4883596845.0000 4854988006.0000 5553371644.0000 4395447875.0000 4583543311.0000 4273042552.0000 5703501644.0000 5916768651.0000 4447585358.0000 4885589717.0000 4912613451.0000 4421449212.0000 3510259018.0000 4120593985.0000 3857866941.0000 4072088209.0000 3337920649.0000 3798557744.0000 1487009745.0000 1781541676.0000 2026546897.0000 2037234293.0000 2177928693.0000 1906683389.0000 1984618165.0000 1741656196.0000 1553616734.0000 1420870195.0000 Cysteine cystine 3503508.6490 6903774.2190 4625181.8420 5960458.4530 2075118.5330 3917431.2070 9169005.1980 7518523.5720 8722489.7300 2857864.0900 3544006.6610 2211138.4750 4126431.0840 2040752.5310 3340462.9990 2154778.7010 4800458.2430 1102324.1690 1333508.8880 1112966.8010 1261825.7410 2201868.1870 499625.0731 534728.0983 606085.4316 1209328.3400 1169465.0210 1807449.3560 1853291.9890 2195754.5050 Cytidine 5^-triphosphate 31660454.8500 34085492.4800 30214377.6700 19081914.2000 31021601.8500 25258552.1000 28998716.6500 17852661.3000 26138482.4400 33284354.7300 29386563.8800 35673609.2400 24130614.6600 25861922.9500 26139675.8000 16111169.2100 21643492.2800 26117298.6100 24815974.2400 29939173.4000 16098893.0300 5759815.9600 34989546.4400 18255041.8900 24784216.0500 15491865.6000 22558021.9000 26372422.0500 37522877.8400 15065260.3100 Cytosine 4076877.3620 2952204.6260 3388494.9330 3229700.2980 2826178.9370 2740288.2340 1508473.8320 1638755.6530 2008792.4680 3411238.1960 3373901.8350 3808275.9720 2610888.5950 3960582.5100 2795905.6530 2328456.8730 1263175.4970 2401683.2830 5664436.2210 5631819.3730 5406056.3340 8356071.6290 7603232.0360 7246696.4740 5553931.6850 6825854.2560 7330045.3550 6545289.5610 5513137.1240 5737383.5960 d-ADP 79799.4358 55156.1235 346714.7843 310178.9527 55905.6479 69398.5863 289069.9626 47496.7792 50715.2375 60761.9893 54252.6128 53488.0830 82259.4597 65097.8146 62272.9066 67011.2143 76246.3740 162348.5241 d-AMP 2018194.9100 450848.1057 1760864.6120 435419.1219 2128614.4060 359741.0895 1209332.6360 3266698.6830 274274.1559 229379.3290 237372.8584 2047388.2300 166893.1655 66068.1157 58167.8245 60137.3730 20270.4857 69439.7154 d-ATP 402965.2146 152839.7571 176394.3588 87063.1857 131290.3471 142407.6789 77442.5575 76436.6558 101783.4574 52478.4860 55710.9578 64906.5949 28000.8837 35540.7636 66631.5812 20828.5302 24550.4653 47992.8772 691807.2267 1257202.0890 231682.0212 67759.3914 1017021.0550 187953.6135 868034.3250 976589.6527 404071.2039 253336.2423 d-CDP d-CMP 5040376.3130 4269779.7260 3671588.9020 2330928.6080 3651440.8220 3379428.3830 2947492.7550 3212507.5630 2953311.1350 4126793.6420 2780912.8230 3479421.9980 4694870.3620 2811643.5720 2551129.9540 2659958.9170 2223867.4120 3673257.5870 1556581.2550 2192708.1290 1674838.6600 1051782.4630 1585503.8580 4886069.7090 3255212.6030 2091769.0480 3827665.6500 1571798.4170 2411978.8500 1472551.1640 Deoxyguanosine diphosphate 12892832.6800 17305502.2600 13158858.9900 9663762.6280 14505178.3900 13476256.1000 11461193.0800 10255893.3500 11636450.9700 12486965.4600 10139918.5000 13544705.6100 11937092.5700 10461108.8500 10598758.0200 8597507.1720 10715927.2000 14393708.7200 13462248.5600 17290878.9800 8750912.8400 2281266.5550 15002889.1900 8095431.4650 11756846.9900 8229939.0750 10664888.4000 12222641.0300 16705324.8700 7150259.8150 d-GMP 2534597.4260 2161556.9530 1871813.8170 2088005.0990 2267755.3940 2109020.1310 1853952.7580 1642029.4090 2091421.2720 2378975.2780 2325783.1560 2543230.4350 2345659.3090 2061699.3090 2481412.6560 1563927.8870 1567065.0400 2363525.4860 2534649.7580 3054492.9380 2373569.0790 3171347.0680 3694823.9560 3332831.9490 2965537.9040 2916626.6260 2293996.5880 2701832.7680 3574157.0390 2009228.3790 d-GTP 3623604.3330 4098234.6560 3975784.4960 4635497.7610 3425384.3760 1340085.5220 1337260.6930 1866979.6460 2668286.3370 5003405.6980 4073508.5570 6532842.1970 5887901.3560 39351.4990 1824102.0310 2485447.6500 4548458.1390 1940887.5150 4181763.1370 4188160.2020 1218581.4160 3597187.2620 3416902.0650 3584582.6070 3145995.4430 3263992.4070 941251.7124 5121064.9140 854319.2753 Dihydrouracil 4908350293.0000 5081211179.0000 5759628808.0000 4472406954.0000 4414032863.0000 4330997638.0000 5512313085.0000 5846324655.0000 4543635140.0000 5011786757.0000 4995756267.0000 4170968900.0000 3425812473.0000 4315393496.0000 3692533187.0000 4160691097.0000 3546872360.0000 3914339811.0000 1379832234.0000 1654584192.0000 1827910575.0000 1982979062.0000 2084459014.0000 2123810233.0000 1964356337.0000 2085128450.0000 1720488867.0000 1620656412.0000 1444953949.0000 1651088135.0000 Erythrose 4-P Farnesyl -PP "Fructose1_6-bisphosphate" 10054083.5600 8159884.2730 8072572.8070 4609696.6480 5530032.2010 5070543.3940 9196657.8670 5558802.5270 10503437.8400 4320652.0310 5057199.8190 5153810.3980 3565032.5920 2850363.4620 3800479.7890 4746878.8370 4430541.3320 5895971.6660 33215786.3800 42433835.4400 20478510.2300 7838361.5850 23996792.6400 17060773.4200 42367907.6600 37396773.7500 48378665.6800 46223376.9000 54247577.2200 36400212.9000 Fumaric acid 11523286.1400 11437462.7100 10081090.3800 10276950.5800 13470592.2900 9836335.4130 13080120.0400 10983760.2100 14503671.3600 6721532.9220 6935953.6020 5738845.1780 7004300.1000 13999768.9100 7634760.3410 9284954.7860 13437448.5900 10706699.5800 67786521.1800 81396775.7400 48612331.6900 51558396.7100 50311727.6600 43703121.9500 65176440.4200 79842757.7900 71839482.8200 64904689.2800 121695325.0000 80729667.2000 Glucosamine-6-phosphate 1719212.3820 1532636.4170 1597885.6260 1306559.6330 1444306.3490 1337934.1510 1349326.3150 1231337.0330 1437761.8870 1124058.2200 1090022.1710 1061220.2570 993774.7623 764267.9461 1020943.4980 904030.5820 1005443.1980 1167491.8250 1430477.6640 1784262.9850 1144420.5430 1230630.8320 1244274.5240 1145745.0910 1193092.0790 1453433.4820 1470966.3150 1250372.6850 1769406.0240 1266855.3790 glucose 1173720.0000 1092805.0000 1014273.0000 1133407.0000 656268.0000 1081938.0000 2389950.0000 4125667.0000 2199021.0000 1125012.0000 876088.0000 1009899.0000 1069172.0000 1367741.0000 1544316.0000 924757.0000 514358.0000 2030157.0000 1198376.0000 987312.0000 681705.0000 588453.0000 1256301.0000 1281585.0000 1083422.0000 493180.0000 799106.0000 702767.0000 1128174.0000 Glucuronic acid 685537.0000 532993.0000 520916.0000 567344.0000 534716.0000 498074.0000 459041.0000 438691.0000 528357.0000 536088.0000 532917.0000 484969.0000 592322.0000 404015.0000 603924.0000 400746.0000 418645.0000 467435.0000 941669.0000 699061.0000 968234.0000 919042.0000 845040.0000 840303.0000 957841.0000 853198.0000 787892.0000 1157484.0000 Glutamic acid 5448980971.0000 4912947694.0000 4568021023.0000 5565824548.0000 6019124958.0000 4779763083.0000 5289377629.0000 4553050293.0000 5271604166.0000 3930069537.0000 2385586478.0000 2332602305.0000 3058143978.0000 3932996881.0000 2955008852.0000 4546280855.0000 2684288697.0000 5521317327.0000 5255736147.0000 5771902946.0000 3983521205.0000 4849121271.0000 4380625948.0000 3842965182.0000 4897603351.0000 5570375266.0000 5454535991.0000 4792831738.0000 6414108152.0000 5688678856.0000 Glutamine 2290859055.0000 2225975865.0000 1941837354.0000 2398277475.0000 2727507379.0000 2061541284.0000 2279911081.0000 1981610482.0000 2214096334.0000 1602224599.0000 1711268756.0000 1579671828.0000 1611520725.0000 1686109985.0000 1909309995.0000 1905223202.0000 2072400541.0000 2113072167.0000 2493410369.0000 2588741239.0000 1868692632.0000 2018487162.0000 2026602338.0000 1894865005.0000 2276600329.0000 2701118299.0000 2478150780.0000 2274555660.0000 2868437600.0000 2663420450.0000 Glutathione oxidized 923494772.1000 777341878.7000 844283699.7000 847250484.6000 911256366.9000 790706730.9000 947102222.9000 708729230.2000 884120091.7000 845320723.7000 762222084.0000 854799616.8000 934764976.1000 611003244.4000 892447524.7000 843599504.5000 800683603.3000 1007751996.0000 670178215.8000 578641281.3000 493938498.0000 602826380.5000 537839431.1000 511560714.7000 457484504.8000 812391537.4000 626401462.2000 559424274.9000 386239085.9000 794420342.0000 Glutathione (reduced) 6870696.6220 3247852.5280 6962903.7020 14849959.5100 29865857.1100 14073750.6700 1413948.8350 6122807.2760 10635435.0200 4543394.0290 893255.9328 1517741.4940 8104250.1240 19043863.7700 17333202.2200 10891523.4700 5677717.4580 13122492.8100 1942113.9050 548795375.2000 3712417.7840 2567316.4520 1985060.7040 193683942.4000 911601100.9000 4478822.7760 287524036.2000 1751520.1840 857380106.2000 885735.8684 Glyceraldehyde 3-phosphate + DHAP 1822887.3380 1840002.4070 1517477.8280 968674.7434 927001.7370 788110.4401 1059642.2000 754422.2980 953997.1581 1393880.4240 1407080.6380 1277908.5250 1123321.1410 687456.0721 1233392.9900 807021.4910 601748.4344 776831.2006 5527103.6000 7248401.9530 4038320.0600 3618641.6700 2956289.3100 2556691.4430 7261324.7000 8219189.0710 8399256.3100 7080109.9170 10417386.7300 8497541.7950 glycerol 9785104.6580 8515017.8790 14680958.1300 3236257.9910 3051471.4810 3019661.3160 2571460.4510 2937737.5800 2544833.1970 9738571.2320 10780008.6900 8709133.8360 3312147.8120 2560909.2250 3490058.7720 2630761.2890 3207302.4160 3587784.5360 10972801.3900 14445797.4400 5616419.4290 8407687.3000 8532054.1030 7656374.1020 6783129.0200 8213424.4030 6784540.1350 7944759.3560 13497465.8700 11679351.3400 Glycine 24273774.7200 14113085.5800 18967855.1800 11939649.2200 11802971.4400 11761323.6600 14480861.7100 10491696.5400 15032899.9000 13731028.2400 10040628.1000 11528267.4300 12855618.8000 9318333.8480 14039515.5600 12119367.7400 14160601.0100 20470513.4900 23240796.2300 41132798.7900 15941661.4200 34187335.8100 26012789.9100 23532023.7600 20013098.6000 22568197.3600 21683005.1500 27061580.5200 35768617.3700 30007986.8400 Glyoxylic acid 832310.0000 790257.0000 503816.0000 444346.0000 541568.0000 426490.0000 325317.0000 238479.0000 405340.0000 562260.0000 779833.0000 690089.0000 637246.0000 383887.0000 550341.0000 481063.0000 774296.0000 586327.0000 1928538.0000 1871452.0000 1638332.0000 1808448.0000 1873024.0000 1909587.0000 1886133.0000 2103864.0000 2401173.0000 1432338.0000 1819587.0000 1849366.0000 GMP 1417233.3300 1087107.5980 902744.0705 985836.3730 1043936.3390 232537.0615 391403.6498 251842.6074 296651.9045 1347486.0110 967763.7037 1194671.7650 1129947.7080 985755.0764 1411005.0480 322277.8927 360522.6952 668622.3537 1743539.8880 1779057.6630 1192548.2390 1066360.5140 2009176.2560 1533135.6830 1668264.7850 1305103.3830 1626658.3250 1892982.3100 2221861.2060 1761128.5880 Guanosine 10616119.6600 11687788.2900 6606937.5390 4152559.5920 7712789.1150 9088489.5630 5203759.3880 3254804.7150 7137575.7190 14544397.7200 22442220.7900 9988594.3460 15857174.5700 8932557.3840 11248253.6800 6458395.9800 9787786.0890 7448128.8460 1602609.0040 1326229.3250 5453187.0890 2300630.9730 4835113.8250 5150302.5450 2053017.7770 2407593.3570 1838774.8620 1623747.3550 1067308.6490 2160489.7840 Guanosine triphosphate (GTP) 33120618.1600 37307628.1400 30024907.0900 15421377.6100 26954018.6000 24465277.7200 25799310.3200 15875319.8100 24845149.9300 30013214.3300 27286930.0400 30670499.2700 20429022.3300 20580480.3000 22252725.4600 16646045.3100 21273401.4000 26612331.6700 14979887.9800 21894320.5800 10951149.7300 1319255.8340 20066116.1400 8462261.5980 14334183.3600 7252086.5270 14082401.2500 18268596.3800 23783762.4000 8161559.2870 Hexose-phosphate 6656618.7800 7309576.0140 8270524.2940 2846431.8210 2461818.7630 2718547.3930 14083681.3200 5848063.9480 12631204.6600 4828469.7960 4616612.0000 5286409.8470 1927669.2230 2157342.3060 2270290.7120 2466854.6390 3921116.1790 4848176.5790 5614134.5840 4981903.4940 3119596.8600 3969366.8380 5398365.2140 3024160.5760 7348886.6920 8200253.9990 10541532.4400 10894625.2800 5569032.1220 6119135.9510 Histidine 98879334.5000 1955968.5540 54827162.8000 80782190.2900 23532.6662 2771286.5650 2520240.1550 90595951.6200 21599561.9400 56430480.5600 1796814.9550 40589471.2800 57232030.2500 67088324.3000 26809198.0900 159246292.0000 71422795.8700 100423702.0000 104962689.6000 84821879.9200 130172965.4000 145421143.6000 162151181.2000 140616520.4000 154002952.2000 105794922.7000 168100847.0000 IMP 3796666.6100 2974639.3410 8192485.7100 4751800.5000 4578529.6260 4949899.1450 11964466.2800 6298667.0320 10639634.5000 5486179.9550 3584177.3190 3143834.0530 1606403.0970 5041055.8410 2109773.7700 4546406.6810 3303420.5870 3837997.1060 7333892.5980 13391141.9300 4938308.1760 10155875.1500 5342205.0080 6514630.4310 6785131.0000 7931800.1950 11617587.7400 11915656.7000 12137142.8500 9877492.5610 Inositol 49886887.8600 43885635.4700 38035193.1300 38160091.9300 44230760.1600 38591938.3300 31959679.4300 26105677.3500 37188120.9400 47197968.7400 50579579.9000 47495832.1800 51669866.1900 39309187.9300 53832046.3300 32434943.6300 37920949.3400 46014336.4400 469331868.7000 560789641.7000 328840988.4000 497609774.2000 549863031.1000 491154761.4000 418799196.4000 491200835.8000 473779027.3000 426846558.2000 559164907.9000 494611809.7000 Isoleucine 1600696227.0000 1517998055.0000 1219415490.0000 1536162524.0000 1547263327.0000 1435580261.0000 1766344853.0000 1435993138.0000 1629100479.0000 1130112871.0000 1137242646.0000 1187317122.0000 1272207204.0000 1165673176.0000 1348684075.0000 1208458439.0000 1412566542.0000 1465600918.0000 1748307438.0000 1820742639.0000 1659455691.0000 1922005395.0000 1826713175.0000 1742070370.0000 2024841952.0000 2476246701.0000 2539906693.0000 2122233784.0000 2420048122.0000 1912360910.0000 Itaconic Acid 18619622.0800 20379991.6300 22795843.2100 11095478.3500 14704630.8500 12933730.9100 13534771.1900 15318350.1800 12472723.6800 13980919.2900 16096003.9400 16782234.4800 12050766.7600 9426496.0420 14553977.2800 14834558.5700 12948652.9600 14936292.9300 36194857.6200 42274052.6300 23556681.7700 31189589.4300 26405583.1500 29342358.7100 31312140.0600 37322631.6600 34150020.9200 27599168.2800 51170731.8300 38237562.5300 Lactic Acid 2010416011.0000 1658838688.0000 14976824.4800 339373597.4000 408082906.9000 272733881.3000 10145770.9800 504884.0650 1052708.5810 483258238.1000 1572234374.0000 1513879781.0000 596418435.1000 210632865.8000 357155062.2000 354996056.1000 459045699.7000 483168808.8000 4470650623.0000 4447708342.0000 2708138999.0000 2377992230.0000 2549242033.0000 1874045093.0000 2043397066.0000 4248828151.0000 2664607475.0000 2591244779.0000 4590290553.0000 4037395288.0000 Leucine 989201689.0000 936082177.0000 769293833.0000 975668681.0000 950442929.0000 850898009.0000 1082958416.0000 844971030.0000 1184134040.0000 677689327.0000 650052654.0000 699611092.0000 744659008.0000 677683842.0000 759920930.0000 836312091.0000 940787721.0000 1067100852.0000 1607963494.0000 1756762689.0000 1127196423.0000 1264940908.0000 1201323999.0000 1114808551.0000 1337452769.0000 1602557097.0000 1617175082.0000 1543650705.0000 1801124127.0000 1798171516.0000 Lysine 171776132.8000 152870186.6000 74713280.5100 149944108.6000 164878325.2000 123750300.3000 80804617.0300 40271535.8900 115275395.3000 140011512.3000 139771087.9000 134555294.8000 192858199.7000 67782472.2200 149592773.3000 108955988.8000 131305173.3000 133097869.1000 260361313.3000 302150053.5000 209126955.2000 277399295.6000 255669277.4000 294095344.3000 174902951.9000 247078732.9000 222442904.8000 264272698.5000 366523391.5000 291427239.4000 Malic acid 117225966.1000 106463408.2000 98606914.9500 102395499.5000 129628015.3000 103792061.0000 143451422.0000 114039013.7000 155077651.3000 65222703.6200 65821573.6600 59267825.3100 73420446.1700 68146118.1600 80358348.2400 106482175.5000 99439774.7700 114220588.8000 549717061.8000 667167684.7000 420008440.0000 430482715.0000 422929848.7000 375740953.1000 510816894.9000 666557258.5000 606321338.6000 533440447.4000 742150094.3000 633049712.2000 Methionine 576453788.3000 548322236.9000 253628098.6000 705958874.6000 861527109.1000 624261970.9000 602459435.9000 421449219.3000 772123291.1000 287454104.9000 541767269.6000 548576117.0000 883589513.7000 388911478.9000 825861221.6000 721769227.5000 866941734.4000 858365580.9000 1260884939.0000 1289775015.0000 920679540.3000 986185362.3000 1087784213.0000 1034769640.0000 1166373090.0000 1352669027.0000 1334675357.0000 1082977067.0000 1357422114.0000 1198902262.0000 Mevalonic acid 5186659.1910 350740.0208 2406999.6640 10416479.2500 6006807.1470 3994778.4330 2367869.3760 2220420.8830 8759716.7020 11939806.2200 5007256.1080 16782243.9100 3148859.0310 1346605.6480 4253700.3820 1989495.4350 804143.6223 10547109.8400 9714411.2310 6713474.7490 21269016.4500 5733110.1530 5251164.9760 4230200.8920 6991798.3820 8178614.9220 4045619.1790 5284827.3260 3323080.8180 5031330.4720 Mevalonic acid 5-P N-Acetyl-glucosamine 1-phosphate 7863464.3410 7207180.7270 6672074.6610 6125217.5540 3009799.9650 6749694.5530 5931818.9220 4731313.6380 6590493.9960 6000862.0140 2398314.0810 5757186.7160 4518835.0840 13612847.6800 4906230.3500 3040253.5930 4066581.2990 5819471.1670 13626286.0100 16628563.5900 14669671.4500 13208867.1300 12995259.2800 10137412.5100 16974340.0300 7156289.2890 7104093.1680 6194250.9630 18748217.8200 16289005.2700 N-Acetylneuraminic acid 20610038.6100 17100840.5600 6009497.3740 10412639.7200 10617811.9400 3617680.2100 8144809.2720 6091139.0240 18745632.4900 10708405.9400 8757376.9520 8012694.4780 4290673.3670 38577075.6200 8090759.6240 13694911.4100 10668433.4800 18158192.4300 61142006.7000 46158162.7200 39488540.3300 53503857.2900 51912220.3900 54902879.1600 41398837.1100 53969600.3700 59000827.3700 59885858.7500 51774120.5800 64234460.6300 NAD+ 76908220.8600 75930207.5800 79989508.2000 74253525.0000 83234426.8200 71884847.4900 86233888.1600 69548088.9500 93058619.8500 69692395.1400 68815751.0000 64933744.8100 72610238.2200 65059784.0400 82493827.7300 74429624.7300 65371542.6300 94318356.3800 95932281.5000 102393725.1000 60965996.2400 82311967.1900 95419438.8100 77470673.9200 83388357.0000 92252748.1500 90542711.9000 82301527.3400 110554368.9000 100814000.6000 NADH NADP+ 6972586.8880 6137291.6380 5761877.3990 6020671.5010 7480724.8960 6316803.0830 4432509.6270 4095800.7060 6896138.5220 6089478.0950 6073994.6490 6985321.8000 6955373.5940 10604079.0000 7191553.9840 3680235.9580 5416218.1680 7583630.1950 1450417.1350 1849062.3810 875793.1741 1029388.8870 1746620.1840 1663279.5410 1308769.5680 746351.1432 1431228.9650 1317061.7430 1946469.6990 1202319.2080 NADPH Niacin (NA) 1914938.6940 4162765.6530 5112076.6590 2281345.8940 3276703.5460 3056633.3580 1943382.5030 2129777.8540 2882131.5780 2378829.9530 3235167.2220 2052508.1150 2371520.3350 5986365.7160 2096058.7610 4830228.6730 2075795.2310 4151449.6480 3295654.3530 5460929.1300 2039677.0330 3681126.2700 3823870.6640 3818090.7830 3819862.1730 3960739.0170 4785537.0880 3377639.7820 11297119.3500 18030422.2800 NMN Ornithine 13391627.1500 10902925.8600 6462610.7430 10394539.8900 12872604.5400 9677680.0720 7237122.6630 5018987.6530 8087883.3820 8371513.8350 8964490.2780 7852039.4680 13326345.5600 12463232.8500 14884371.3400 7038553.4320 9443539.8970 9567781.9470 24559128.4000 29286361.7700 15476358.5300 22241621.4000 20409581.5800 21595987.8200 16030621.1300 20752892.1800 19782193.0500 23557515.6100 34461264.5300 28483742.7800 Oxaloacetate pantothenic acid 537441927.7000 503179953.1000 525326652.3000 145860294.7000 183714680.5000 186956735.6000 181579113.0000 123726593.3000 166619785.5000 454833257.9000 491275416.9000 418671983.1000 149440209.8000 155009400.0000 159131086.1000 173249090.6000 157622033.4000 177089895.5000 170455535.0000 88462327.7400 6178434.4350 202461206.7000 242021695.8000 215710982.5000 323379008.9000 384419077.3000 378908073.9000 231076001.3000 78051529.8200 115057683.5000 "Pentose - Phosphate (ribose_ ribulose and xylulose)" 3183381.3710 2902979.9270 2550723.5510 1053308.0860 919672.4903 951192.3037 1801144.1930 1390787.7100 1823754.5590 1809175.0980 1999298.8050 1958136.3740 199276.3949 1131036.6570 806807.9476 296542.7206 900525.5838 1107556.9450 1425188.1760 1521400.4250 919697.9110 590015.5263 949037.6487 781921.0352 2045237.5720 2112059.0240 2093151.8750 1975291.3400 1644571.7710 2020353.6650 Phenylalanine 1965470136.0000 1840652257.0000 1553309466.0000 1619666624.0000 1684439734.0000 1537150516.0000 1582984416.0000 1228229625.0000 1671391701.0000 1595339153.0000 1465186548.0000 1508597815.0000 1624611452.0000 1236261873.0000 1540017701.0000 1281262561.0000 1425976851.0000 1578197563.0000 3051028281.0000 3267669507.0000 2074587133.0000 2598050588.0000 2354461573.0000 2184061289.0000 2702133331.0000 3196066658.0000 3077288332.0000 2794571199.0000 3233363285.0000 3262634625.0000 Phenylpyruvate 797849.0000 935244.0000 1011125.0000 1146979.0000 821669.0000 741294.0000 458400.0000 495558.0000 842977.0000 931898.0000 1344639.0000 861094.0000 1523065.0000 987833.0000 814140.0000 650350.0000 858177.0000 1101480.0000 1215119.0000 3063631.0000 2804718.0000 2330403.0000 1599842.0000 1401785.0000 1552024.0000 1665465.0000 2143323.0000 1755240.0000 1379065.0000 3276990.0000 Phosphocreatine 673437635.5000 632799839.2000 650129660.8000 602518470.9000 670758018.7000 654032551.2000 652444721.1000 544616060.3000 630688271.5000 608324270.2000 610057400.2000 625595030.8000 634333404.7000 534219440.2000 701011783.6000 528464005.3000 584760718.5000 712011824.6000 243468367.9000 297712312.7000 203599682.4000 257523325.0000 279534174.9000 261537982.9000 225714260.5000 254618763.2000 258711831.2000 218820326.2000 291842519.1000 243678230.2000 Phosphoenolpyruvic acid 736543.1228 637814.9187 902973.2913 1725971.4530 1409208.5640 1907426.6360 1209482.3790 787678.4019 930044.0821 369345.0192 440484.1530 432860.8997 2152117.1690 1175350.3630 1515999.6310 1156800.1530 1023181.5080 1799162.6320 3408144.0530 4360840.2890 2410244.2620 1804388.6940 1741484.0940 2058772.9770 2599785.4870 3551467.9730 3639165.1790 2847233.1020 4558755.1080 3585042.1670 Proline 2060376366.0000 1888343365.0000 1636334797.0000 2128787269.0000 2232040195.0000 2079223774.0000 2165272304.0000 1372425824.0000 2304778845.0000 1611464908.0000 1775589869.0000 1742176766.0000 2092688597.0000 1569255657.0000 2070612422.0000 1782776294.0000 2301883800.0000 2120264324.0000 4328667948.0000 4164654968.0000 4075505888.0000 4369264794.0000 4577852073.0000 4126744088.0000 4462887021.0000 4836327074.0000 4801277448.0000 4183026796.0000 4858339499.0000 4160316717.0000 Pyruvic acid 4410454.0930 4960828.8730 4974888.9120 1947135.1190 8127637.8900 6858430.2330 10291866.3700 3962595.3430 2474690.4450 4182606.7020 4383248.4280 3860539.7610 4690588.9520 2555900.9550 4259517.4640 4931045.1520 4595916.2420 3660219.2330 19721452.6900 38508437.7400 22885111.5700 15866518.4800 21580126.4000 21686110.5000 33213473.7600 27419050.8300 36666191.7800 19456209.6900 39978038.5000 20830923.9600 Sedoheptulose 7-P 928361.0000 965231.0000 838789.0000 211897.0000 192198.0000 220825.0000 300101.0000 263272.0000 361490.0000 630533.0000 701007.0000 746279.0000 267648.0000 251919.0000 252733.0000 177365.0000 193209.0000 231924.0000 218147.0000 154969.0000 174358.0000 118092.0000 427139.0000 439041.0000 383396.0000 Serine 77699296.0700 68245690.3800 70152245.1800 66630944.0700 69609991.2100 66309851.4000 65359622.2500 56024278.6800 70293578.1400 47114527.2300 41548581.2400 45703980.6500 41774277.3100 34939271.3200 49082093.0600 42698494.8300 34780604.1000 49079749.3400 48560110.9400 55452486.9600 86391077.3000 84970874.1200 84111240.4800 81461656.2900 103990846.0000 106113338.8000 106085245.0000 90757479.5500 118714064.9000 50133012.6500 Succinic acid 76066862.2700 64392860.8500 52915311.8100 30501693.6300 36329750.8700 28579400.3800 47707690.6200 41206236.8200 57455627.9200 47116599.9200 52290905.6700 49581909.7500 30779660.5400 101447434.3000 29810183.1600 41015952.3900 104696315.8000 45669588.0100 81051931.9700 81091263.5200 55773597.8300 62413760.9500 69643721.5800 49412757.9500 58243448.5000 87595543.0800 66318935.9800 75486238.0000 132900309.8000 95225290.6600 SuccinylCoA Threonine 31801875.2100 26625974.1400 41888333.7800 30757211.5800 27249624.2900 30927176.9500 40013686.9000 61833490.1900 33077046.1100 25786643.7900 19374286.9300 18865654.9000 22877415.8300 19634174.0600 27854446.1000 18747624.9600 17420649.3100 28357848.0200 36419061.5300 39746411.2000 25536387.7400 28933654.4500 26936240.1500 26186161.0900 29368912.7500 36532217.4900 33059691.7000 31778009.2000 37162045.6600 37838412.1000 Thymidine Thymidine triphosphate 1064980.4560 538758.3140 1353921.6290 233153.7261 648914.2943 321810.8861 285108.9519 257503.2045 307463.1289 362866.8071 337345.2694 286582.9409 155145.4869 139199.9471 199701.2847 92818.8442 98379.4999 192134.6779 1672998.8940 2325468.5990 888877.0638 53473.8720 244367.7068 152207.7286 2282768.1660 613060.4065 1849840.5710 1823623.4520 2724577.9420 1022568.7690 Thymine 3846738.5760 1873828.1160 1480170.2150 5557442.3020 1035209.2650 1561981.2820 680819.6513 520109.3758 802419.3046 2472489.0130 2180464.9510 2697497.5170 1324685.2840 1203930.5370 1677468.3180 698601.5834 2081322.8940 780089.5349 2430836.2220 2246648.9390 2280640.1440 2691075.3270 2971101.8180 1564699.2770 1715948.0710 2042265.3790 2787664.6240 3852292.0310 2963031.1440 3116969.2240 TMP 601496.0000 169794.0000 229095.0000 115566.0000 67486.0000 193241.0000 110119.0000 151809.0000 83944.0000 767065.0000 82267.0000 105476.0000 4600.0000 99571.0000 61324.0000 86605.0000 32789.0000 47412.0000 5881.0000 19243.0000 45859.0000 48456.0000 12691.0000 27153.0000 39157.0000 6390.0000 6033.0000 15210.0000 Tryptophan 64763370.2200 46588963.2500 13906202.7400 125862058.4000 140517114.1000 118603924.3000 122524088.2000 195490032.3000 189863315.7000 35277901.7100 68868770.0200 65057123.1900 153125840.8000 58376197.8000 137719955.0000 127124286.9000 170472987.3000 184138184.5000 443419792.2000 533917377.3000 245279182.1000 293778633.8000 298520019.2000 292856900.8000 363696847.9000 402819681.5000 402382633.0000 370703595.1000 568075896.7000 457768630.1000 Tyrosine 23413941.7500 20125834.4900 18092734.6400 22289040.2100 25286901.4400 21780614.0700 24690180.3700 20759561.3000 23944653.3900 16541127.3400 16308535.6000 16275779.8900 25914136.3600 18035413.0500 21836327.0200 22160770.5200 25764804.3900 30649033.6700 40656378.5900 50562581.0300 29528702.3400 33005013.5300 31392488.6400 31815390.2200 33987296.4400 42282236.7800 38543630.7000 35525577.8700 49339549.7700 41431702.2600 UDP-GlcNAc 115236313.8000 107024306.4000 105087303.0000 97389472.6500 111686926.5000 106424789.9000 128701931.1000 111012945.7000 134676000.2000 108466430.9000 108641054.0000 102852941.2000 105552289.7000 92137160.0600 112788843.2000 96467595.5400 107170109.7000 128544255.8000 120294809.3000 147794666.4000 102565000.6000 89774564.2500 117804233.4000 101817519.1000 136997364.5000 147541037.6000 152568135.2000 138655808.5000 166231025.9000 139605651.4000 Uracil 11472001.7300 9860989.7120 7657726.3630 581010.1163 977916.7322 492298.7019 264880.9674 173613.3843 336720.5384 8861263.4770 9748868.9810 11687392.1300 737779.7496 578563.1638 822995.7817 390188.6320 871578.9131 261627.5273 23382603.0600 26364030.2100 17100687.3900 18673107.1900 16950936.6900 17595121.3600 13886940.6500 21075234.3600 19038863.5700 18109499.9600 24498606.6900 22745017.4200 Uridine 65738195.5400 124539096.5000 77532964.1000 9646649.1250 21719498.9100 62255080.5200 5269760.2050 3182544.9620 5220008.9630 70024394.6500 109030689.5000 65736025.4300 8318571.7470 33902507.3900 26171356.3000 3899263.9090 5385375.5280 2960097.2200 957520.6366 270480.0445 598906.5362 952232.0046 5239369.4240 3356157.9020 1788631.9160 1498625.7150 2317819.4410 1184795.1920 644340.6392 381059.3391 Uridine 5^-diphosphate (UDP) 20601017.9500 18523933.1800 17667235.3600 15374868.9400 19271916.5700 14424843.3700 18296091.2700 15713630.1400 20186541.0600 16376260.6300 17627066.0800 17525455.5600 13952158.3500 14205922.2000 16465536.5700 11373190.9400 13708663.6200 17832694.6300 29977792.8100 42895133.5100 26349797.8300 21510603.1200 28845120.6700 23836877.3200 38761478.9600 38530210.4900 40295225.3500 36715625.2800 47208545.9200 33905217.5900 Uridine 5^-triphosphate 70213503.1800 76102460.0800 68398622.9100 57213647.1300 81252364.8400 71829560.1200 76262378.4600 50765767.1800 75440343.8200 61713161.3100 59689027.2100 63273568.1400 59765576.6800 52174488.5800 67161155.1600 48929955.1100 59857632.5200 77009278.0100 56948820.9600 71877931.0400 37293801.3500 10077475.0800 56138765.8800 30235316.1000 67359438.9700 45914784.9900 60028183.8200 69748636.0100 102373543.5000 46817550.4800 Uridine diphosphate glucose 25271224.8300 22834645.6200 24805116.6900 17808049.9700 22169584.1400 18773763.6500 27818516.0800 22050149.3700 28902280.0500 20412325.0600 19156021.8600 22738816.2100 18215849.0500 11954265.2800 20148699.7600 17466327.8000 19597923.3500 24136322.7600 59464631.1200 78346036.2100 45633553.0900 37240243.3700 46263132.9300 41126234.6900 71931587.7800 71827537.8900 73002739.7500 65235347.5700 80861085.0300 68448450.2700 Uridine monophosphate 7323360.3970 6253594.5100 5513034.1010 6128236.2600 5976177.7220 6017909.3110 5712743.4680 5358443.1060 7171834.8410 6103884.8280 6095660.6540 6619337.3530 5885937.6660 20518405.9800 5782115.8670 4042736.1190 5659232.4800 8355814.8810 16315201.8600 21064145.3800 18059860.3700 17522045.3900 18253807.5200 13199322.3900 18343781.1500 22677251.9200 24565249.1000 23276238.5200 19708183.2700 19205957.8100 Valine 262649224.3000 242235363.3000 235692533.7000 241701302.0000 255998449.4000 233068520.6000 226413435.2000 161732965.6000 249255386.4000 221953076.9000 198158644.9000 213813171.9000 234642680.6000 189927382.0000 207389648.2000 214704122.5000 243115386.9000 250706672.1000 186528441.5000 215092819.7000 178287777.3000 188242413.0000 186167470.5000 179493469.9000 166851306.6000 191904927.4000 189446791.8000 164025359.0000 232099848.3000 192542314.5000 Xanthine 31535986.2600 25704690.9600 19290121.1500 2117414.6890 2356081.1170 2453989.7220 2303925.4420 1373885.1210 2280248.3720 24063731.1200 23960930.6600 26110242.1900 2642478.0180 2288686.5280 2862792.4380 3026770.9490 2998316.4780 3168785.5150 43431905.6200 40143346.0100 31831083.0900 41709103.3300 47368757.5200 40562181.3900 40061502.6800 53314209.7800 57458629.2600 36444227.5500 35221514.2400 39575848.0100 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2-deoxyribose-5P 3-Aminoisobutanoic acid (2-methyl-beta-alanine) 3-Phosphoglyceric acid 3-Ureidopropionate 6-Phosphono-gluconic acid Acetylcarnitine Acetyl-CoA Aconitic acid Adenosine Adenosine diphosphate (ADP) Adenosine monophosphate (AMP) Adenosine triphosphate (ATP) Alanine alpha-Ketoglutaric acid Arginine Asparagine Aspartic acid Beta-Alanine Citric acid + Isocitric acid Citrulline CMP Creatine Cysteine cystine Cytidine 5'-triphosphate Cytosine d-ADP d-AMP d-ATP d-CDP d-CMP Deoxyguanosine diphosphate d-GMP d-GTP Dihydrouracil Erythrose 4-P Farnesyl -PP "Fructose1,6-bisphosphate" Fumaric acid Glucosamine-6-phosphate glucose Glucuronic acid Glutamic acid Glutamine Glutathione oxidized Glutathione (reduced) Glyceraldehyde 3-phosphate + DHAP glycerol Glycine Glyoxylic acid GMP Guanosine Guanosine triphosphate (GTP) Hexose-phosphate Histidine IMP Inositol Isoleucine Itaconic Acid Lactic Acid Leucine Lysine Malic acid Methionine Mevalonic acid Mevalonic acid 5-P N-Acetyl-glucosamine 1-phosphate N-Acetylneuraminic acid NAD+ NADH NADP+ NADPH Niacin (NA) NMN Ornithine Oxaloacetate pantothenic acid "Pentose - Phosphate (ribose, ribulose and xylulose)" Phenylalanine Phenylpyruvate Phosphocreatine Phosphoenolpyruvic acid Proline Pyruvic acid Sedoheptulose 7-P Serine Succinic acid SuccinylCoA Threonine Thymidine Thymidine triphosphate Thymine TMP Tryptophan Tyrosine UDP-GlcNAc Uracil Uridine Uridine 5'-diphosphate (UDP) Uridine 5'-triphosphate Uridine diphosphate glucose Uridine monophosphate Valine Xanthine METABOLITES_END #END