#METABOLOMICS WORKBENCH dmukha_20240821_165201 DATATRACK_ID:5141 STUDY_ID:ST003431 ANALYSIS_ID:AN005635 PROJECT_ID:PR001941 VERSION 1 CREATED_ON 08-26-2024 #PROJECT PR:PROJECT_TITLE The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid PR:PROJECT_TITLE biosynthesis inhibition PR:PROJECT_TYPE LC-MS Quantitative Analysis PR:PROJECT_SUMMARY Proliferating cancer cells actively utilize anabolic processes for biomass PR:PROJECT_SUMMARY production, including de novo biosynthesis of amino acids, nucleotides, and PR:PROJECT_SUMMARY fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid PR:PROJECT_SUMMARY synthase (FASN), is widely recognized as a promising therapeutic target in PR:PROJECT_SUMMARY cancer and other health conditions. Here, we establish a metabolic signature of PR:PROJECT_SUMMARY FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, PR:PROJECT_SUMMARY TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of PR:PROJECT_SUMMARY some commonly used FASN inhibitors is inconsistent with the metabolic signature PR:PROJECT_SUMMARY of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, PR:PROJECT_SUMMARY succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that PR:PROJECT_SUMMARY one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I PR:PROJECT_SUMMARY inhibitor that mimics FASN inhibition through NADH accumulation and consequent PR:PROJECT_SUMMARY depletion of the tricarboxylic acid cycle metabolites. We demonstrate that PR:PROJECT_SUMMARY Fasnall impairs tumor growth in several oxidative phosphorylation-dependent PR:PROJECT_SUMMARY cancer models, including combination therapy-resistant melanoma patient-derived PR:PROJECT_SUMMARY xenografts. Fasnall administration does not reproduce neurological side effects PR:PROJECT_SUMMARY in mice reported for other Complex I inhibitors. Our results have significant PR:PROJECT_SUMMARY implications for understanding the FASN role in human health and disease and PR:PROJECT_SUMMARY provide evidence of therapeutic potential for Complex I inhibitors with fast PR:PROJECT_SUMMARY systemic clearance. Our findings also highlight the continuing need for PR:PROJECT_SUMMARY validation of small molecule inhibitors to distinguish high-quality chemical PR:PROJECT_SUMMARY probes and to expand the understanding of their application. PR:INSTITUTE Wistar Institute PR:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer PR:DEPARTMENT Center PR:LABORATORY Schug's Lab PR:LAST_NAME Mukha PR:FIRST_NAME Dzmitry PR:ADDRESS 3601 Spruce St., Philadelphia, Pennsylvania 19104, USA PR:EMAIL dmukha@wistar.org PR:PHONE +12154956903 PR:FUNDING_SOURCE This work was supported by grants from the National Institutes of Health (NIH) PR:FUNDING_SOURCE National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 PR:FUNDING_SOURCE (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen PR:FUNDING_SOURCE CCR19608782 (Z.T.S.). PR:PUBLICATIONS Submission Pending PR:DOI http://dx.doi.org/10.21228/M8TM76 PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus OâConnor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Metabolomics analysis of breast cancer cell lines treated with dimethylmalonate ST:STUDY_TITLE (DMM), GSK2194069, and their combination. ST:STUDY_SUMMARY Seven breast cancer cell lines (MDA-MB-468, SUM159PT, MCF7, HCC1806, MDA-MB-231, ST:STUDY_SUMMARY HS578T, CAL120) were treated with 5 mM DMM, 1 uM GSK2194069, and their ST:STUDY_SUMMARY combination, for 24 h. Intracellular samples were collected for the metabolomics ST:STUDY_SUMMARY analysis. ST:INSTITUTE Wistar Institute ST:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer ST:DEPARTMENT Center ST:LABORATORY Schug's Lab ST:LAST_NAME Mukha ST:FIRST_NAME Dzmitry ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104, USA ST:EMAIL dmukha@wistar.org ST:PHONE +12154956903 ST:SUBMIT_DATE 2024-08-21 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female SU:CELL_STRAIN_DETAILS MDA-MB-468, SUM159PT, MCF7, HCC1806, MDA-MB-231, HS578T, CAL120 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 40 CAL120 GSK 1 uM Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 43 CAL120 GSK 1 uM Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 39 CAL120 DMM 5 mM Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 42 CAL120 DMM 5 mM Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 41 CAL120 Combination Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 Combination.mzML SUBJECT_SAMPLE_FACTORS - 44 CAL120 Combination Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-CAL120 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 22 HCC1806 GSK 1 uM Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 25 HCC1806 GSK 1 uM Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 21 HCC1806 DMM 5 mM Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 24 HCC1806 DMM 5 mM Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 23 HCC1806 Combination Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 Combination.mzML SUBJECT_SAMPLE_FACTORS - 26 HCC1806 Combination Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HCC1806 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 34 HS578T GSK 1 uM Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 37 HS578T GSK 1 uM Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 33 HS578T DMM 5 mM Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 36 HS578T DMM 5 mM Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 35 HS578T Combination Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T Combination.mzML SUBJECT_SAMPLE_FACTORS - 38 HS578T Combination Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-HS578T Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 16 MCF7 GSK 1 uM Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 19 MCF7 GSK 1 uM Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 15 MCF7 DMM 5 mM Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 18 MCF7 DMM 5 mM Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 17 MCF7 Combination Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 Combination.mzML SUBJECT_SAMPLE_FACTORS - 20 MCF7 Combination Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MCF7 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 28 MDA-MB-231 GSK 1 uM Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 31 MDA-MB-231 GSK 1 uM Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 27 MDA-MB-231 DMM 5 mM Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 30 MDA-MB-231 DMM 5 mM Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 29 MDA-MB-231 Combination Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 Combination.mzML SUBJECT_SAMPLE_FACTORS - 32 MDA-MB-231 Combination Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-231 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 04 MDA-MB-468 GSK 1 uM Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 07 MDA-MB-468 GSK 1 uM Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 03 MDA-MB-468 DMM 5 mM Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 06 MDA-MB-468 DMM 5 mM Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 05 MDA-MB-468 Combination Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 Combination.mzML SUBJECT_SAMPLE_FACTORS - 08 MDA-MB-468 Combination Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-MDA-MB-468 Combination (2).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-Blank.mzML SUBJECT_SAMPLE_FACTORS - 46 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 45 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 10 SUM159PT GSK 1 uM Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT GSK 1 uM.mzML SUBJECT_SAMPLE_FACTORS - 13 SUM159PT GSK 1 uM Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT GSK 1 uM (2).mzML SUBJECT_SAMPLE_FACTORS - 09 SUM159PT DMM 5 mM Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT DMM 5 mM.mzML SUBJECT_SAMPLE_FACTORS - 12 SUM159PT DMM 5 mM Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT DMM 5 mM (2).mzML SUBJECT_SAMPLE_FACTORS - 11 SUM159PT Combination Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT Combination.mzML SUBJECT_SAMPLE_FACTORS - 14 SUM159PT Combination Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 RAW_FILE_NAME(Raw File Name)=20230318 Dima DMM GSK Seven cell lines.wiff; RAW_FILE_NAME(Raw File Name 1)=20230318 Dima DMM GSK Seven cell lines-SUM159PT Combination (2).mzML #COLLECTION CO:COLLECTION_SUMMARY For intracellular metabolite samples, the medium was aspirated, and cells were CO:COLLECTION_SUMMARY washed with PBS volume matching the volume of the medium. Metabolites were CO:COLLECTION_SUMMARY extracted with ice-cold 80% methanol. The volume of the solvent was 500 µl per CO:COLLECTION_SUMMARY 6-cm Petri dish (scaled according to the ratio of surface areas for other cell CO:COLLECTION_SUMMARY containers). After adding the methanol solution, cells were scraped from the CO:COLLECTION_SUMMARY plates, and all the content was transferred to Eppendorf tubes. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Breast cancer cells CO:COLLECTION_METHOD 80% methanol extraction CO:STORAGE_CONDITIONS -80â CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated TR:TREATMENT_SUMMARY with various concentrations of rotenone for 24 h. TR:TREATMENT_COMPOUND Dimethylmalonate (DMM) and GSK2194069 TR:TREATMENT_VEHICLE DMSO TR:CELL_GROWTH_CONTAINER 6-cm Petri dishes TR:CELL_MEDIA RPMI-1640 TR:CELL_ENVIR_COND 37C, 5% CO2 TR:CELL_PCT_CONFLUENCE ~70% TR:CELL_MEDIA_LASTCHANGED 24 h before collection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Intracellular metabolites were extracted with ice-cold 80% methanol, and medium SP:SAMPLEPREP_SUMMARY samples were extracted with 100% methanol. The samples were centrifuged at SP:SAMPLEPREP_SUMMARY 18,000 g 4C for 20 min. After transferring the supernatant to new tubes, SP:SAMPLEPREP_SUMMARY centrifugation was repeated with the same parameters. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4â SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80â SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Intracellular metabolites and medium metabolites #CHROMATOGRAPHY CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:COLUMN_PRESSURE 900-3000 psi CH:COLUMN_TEMPERATURE 40 CH:FLOW_GRADIENT 0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min, CH:FLOW_GRADIENT 80% B CH:FLOW_RATE 0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1 CH:FLOW_RATE min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% Acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME Schug's Lab AN:ANALYSIS_TYPE MS AN:ACQUISITION_DATE 03/18/2023 AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:MS_COMMENTS Data were analyzed with SCIEX Multiquant 3.0.3. MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 500 °C MS:CAPILLARY_VOLTAGE -4500 MS:DRY_GAS_FLOW 70 MS:DRY_GAS_TEMP 500 °C MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE -4500 MS:MASS_ACCURACY UNIT MS:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE -4500 MS:DESOLVATION_GAS_FLOW 70 MS:DESOLVATION_TEMPERATURE 500 °C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 40 CAL120 GSK 1 uM 43 CAL120 GSK 1 uM 39 CAL120 DMM 5 mM 42 CAL120 DMM 5 mM 41 CAL120 Combination 44 CAL120 Combination 22 HCC1806 GSK 1 uM 25 HCC1806 GSK 1 uM 21 HCC1806 DMM 5 mM 24 HCC1806 DMM 5 mM 23 HCC1806 Combination 26 HCC1806 Combination 34 HS578T GSK 1 uM 37 HS578T GSK 1 uM 33 HS578T DMM 5 mM 36 HS578T DMM 5 mM 35 HS578T Combination 38 HS578T Combination 16 MCF7 GSK 1 uM 19 MCF7 GSK 1 uM 15 MCF7 DMM 5 mM 18 MCF7 DMM 5 mM 17 MCF7 Combination 20 MCF7 Combination 28 MDA-MB-231 GSK 1 uM 31 MDA-MB-231 GSK 1 uM 27 MDA-MB-231 DMM 5 mM 30 MDA-MB-231 DMM 5 mM 29 MDA-MB-231 Combination 32 MDA-MB-231 Combination 04 MDA-MB-468 GSK 1 uM 07 MDA-MB-468 GSK 1 uM 03 MDA-MB-468 DMM 5 mM 06 MDA-MB-468 DMM 5 mM 05 MDA-MB-468 Combination 08 MDA-MB-468 Combination 01 Blank 46 Blank 02 DMEM/F12 no adds 45 DMEM/F12 no adds 10 SUM159PT GSK 1 uM 13 SUM159PT GSK 1 uM 09 SUM159PT DMM 5 mM 12 SUM159PT DMM 5 mM 11 SUM159PT Combination 14 SUM159PT Combination Factors Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:CAL120 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:HCC1806 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:HS578T breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MCF7 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MDA-MB-231 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:MDA-MB-468 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM GSK214069 Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 Sample source:SUM159PT breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate + 1 uM GSK214069 2-Hydroxybutyric 17 218.8952 108.5935 220.3897 652.8054 311.2480 107.8668 108.8503 327.2144 433.7309 550.5736 440.9740 107.7165 103.3043 548.8454 107.8830 327.0617 217.5042 321.4724 213.8312 224.3809 216.1069 548.7108 648.6768 107.4919 109.7133 448.8736 109.5490 218.2053 436.3607 109.9681 74.6234 431.6277 195.4199 971.3736 213.4966 641.7060 211.8622 536.3193 638.3099 527.7045 736.4921 211.3251 443.7455 216.9067 1453.7131 333.4560 2-Hydroxybutyric 57 667.4978 4433.2797 2452.6177 1329.1075 368.5780 614.8542 2366.5929 5976.9560 3144.2462 3732.8088 5951.2979 2197.7092 3414.5612 2140.4216 10645.0797 16498.8510 5539.5856 13269.1979 6323.5089 7380.4409 4729.2944 26535.9957 1474.9891 3391.9617 2880.7446 3133.6788 3207.0395 5285.8775 6238.7702 763.0285 15212.7024 23340.8215 4864.1670 12841.1429 8378.9680 7721.7540 1352.5366 1638.8426 3772.7321 15866.3983 927.8556 7924.0608 3767.6988 5282.2980 5884.2823 1258.5442 3-Hydroxybutyric 17 108.4150 876.8556 543.6598 108.8059 325.2035 1089.5228 108.9933 1415.3526 764.1221 649.2345 1198.6173 704.5747 433.9262 216.4296 216.4812 216.0099 106.3950 107.3271 323.6233 441.7798 759.8938 1629.6996 330.6666 1520.0952 982.3653 867.8745 1193.3832 432.4640 215.5356 872.9435 424.1698 901.9343 910.8786 217.5011 4138.3027 535.3430 638.4628 315.9464 424.7934 213.3379 1194.1425 847.1006 606.9250 1197.1615 812.5851 864.0385 3-Hydroxybutyric 59 57918.5177 28568.5434 22957.1974 44972.9501 24211.1714 3128.2464 37136.7877 24560.0569 116858.5996 93666.2803 133422.7431 110570.6397 23750.9270 9304.7308 47954.4817 53920.1542 73831.4505 111421.6456 114710.3688 13511.7968 79198.1594 80166.1803 133294.3926 13893.0015 90822.1050 46411.9756 8975.2105 82324.2377 21147.8804 27218.8713 50730.7884 17644.6183 158612.5473 162815.7152 108160.9720 104320.5887 17497.4443 38471.3302 48184.8069 69163.1681 108166.0455 30216.5644 104952.3839 123052.5161 183862.1996 72672.9037 aCD 101 aCD 161 269.4052 1058.6283 825.7620 737.6316 595.1109 383.6693 451.4304 341.3720 215.7398 950.7664 413.8956 192.0371 192.4948 189.4731 240.5981 392.8727 774.2759 229.2055 188.7602 210.7445 194.9116 345.5461 329.5443 399.4782 213.2110 461.3175 701.3773 Acetic PAR 2513865.0860 2630373.7520 631871.9755 2082006.0310 4196317.8480 4910494.0840 1515351.1190 1418452.6130 970287.5452 1846241.4280 1920482.1860 1595877.2380 2216368.2990 1914762.1850 207700.1342 848457.3092 1853806.6130 4280108.2700 2617297.4070 939982.7872 940593.5042 1088667.9780 1311504.1270 2135261.3950 1511887.2930 1787450.0200 1957271.3730 912229.6386 1601835.4140 898438.4682 1096699.4830 1150778.0820 921464.9535 1097750.6090 591800.5012 1436413.1750 1031669.8310 5588244.3250 4434310.8520 5619465.8890 688651.0092 822360.0949 488663.9067 290442.5478 505839.8501 1021027.5350 Acetyl-CoA 408 372097.3561 367023.0554 384926.3935 366493.7750 362995.6957 418433.0110 468716.9920 430240.6702 348878.0637 357695.6854 335874.9715 336448.6795 119836.2997 137416.5035 142997.2156 133892.6024 174390.1804 167031.4554 470504.7879 557813.5353 360396.9094 337802.4292 666635.9789 356028.1392 374481.0380 425271.6992 526329.6060 473792.0951 317007.7056 393567.9794 1121774.7350 1260651.0080 1165348.9010 1101589.2950 1282383.5050 1167423.0970 128.7448 500829.9618 588639.4991 347726.4627 373139.6882 364917.0236 423555.0607 Acetyl-CoA 461 274249.2611 277185.5716 279325.2661 278794.1916 265742.2727 308695.9224 335950.6956 341653.9124 251775.9975 289163.9300 253011.2547 233870.6848 97625.3679 111284.3404 108589.5458 101908.4855 151988.4539 124765.8516 362048.1494 438120.1599 277063.3562 252233.2942 513125.9278 275025.4014 280344.8023 315948.7060 388389.9972 361185.5492 257981.7276 286753.3114 879187.5517 943276.0682 872546.0449 873238.9215 961391.8162 974009.7098 98.8356 278.0438 298.9516 344041.1768 442947.7653 266799.8271 269354.6632 279280.5889 324302.6351 Acetyl-CoA 79 916284.9348 970406.1160 962670.1848 899239.7981 903228.6519 1047216.2680 1109428.0960 1099021.6270 788037.8211 893244.8824 805924.3163 799482.7867 320027.4013 352077.3367 356814.9637 343013.7517 487007.7909 430809.6571 1181834.2150 1396464.5220 933454.6910 767363.7587 1751099.0800 887539.1124 922604.1302 1044797.1060 1228000.3030 1296694.7420 826297.3380 1034805.0320 2875669.7180 3171169.3470 2937423.8830 2916616.3860 3193068.3060 3031958.8120 1001.1964 2311.4356 272.4015 1679.6568 1135926.4640 1445025.4730 854776.0522 891373.9829 919356.6955 1055859.8860 Alanine NEG PAR 7806725.3170 9686789.3210 7044174.4180 17538543.3500 5636388.4850 6058697.7220 26806413.2600 20102483.5900 17106669.2500 18079545.5600 16663599.1600 15486937.2500 2049386.5070 2004332.2740 1270852.9470 1361847.1350 1471384.3920 1273451.8390 5195208.3730 6634741.9220 6074936.1480 5843354.1660 5548825.5120 3532696.6060 1517595.9900 1895561.8700 2334430.7220 2431289.8100 2277293.3340 2469278.4680 40786235.9900 40858668.0300 40491620.8700 37724885.8800 38352537.8300 37868313.7100 2278.1673 214415.5432 1049799.2350 1026484.3920 11809244.5900 16476627.3800 13044904.0400 12254929.2400 10406409.3500 10980432.2600 Arginine 131 7903447.6290 7335830.0320 10749657.4100 7347406.2560 7256965.8690 5569483.2330 29147693.4300 27960082.0700 33773505.3500 27340281.9200 24746678.1900 26961521.7900 6459029.6830 9541287.9180 7297491.5230 5802326.2060 7853569.8250 5146953.2700 22639176.6800 23787255.8800 22724966.7600 25786627.3800 20242922.2700 11770519.4000 13478811.0500 13335057.8400 13482043.1800 15365309.9200 12189476.5900 11415096.9600 24657969.5300 25541560.2900 29814488.1300 25795655.6000 20056565.6200 26454943.1700 68842.9455 80194.2166 51082078.5000 53067516.5800 12212359.2000 14102002.8700 11497193.8200 10329880.4800 10951097.5600 12265375.0500 Arginine 156 489347.9799 451257.1753 654325.3011 454977.1231 454262.0938 338783.1595 1784687.7450 1710175.2800 2075585.6630 1661150.8070 1504023.3010 1658477.0570 395925.7093 584655.2187 452235.2445 355187.4147 485629.7524 317001.0195 1368321.0090 1456304.2110 1386205.8750 1583403.8470 1238123.1670 718591.9102 824915.2979 812553.0371 825590.9257 945957.1372 749610.8661 698338.5677 1513299.3990 1572367.9570 1787949.1080 1567167.4560 1227653.6050 1642050.6830 3945.9726 6419.4628 3117835.2150 3240111.9530 756660.2016 863077.0403 708622.3809 631068.4682 665287.5804 752856.2895 Ascorbic 157 612545.0250 623247.0561 658089.4852 650326.7773 529446.7224 509725.6081 18326.7231 15752.3890 42092.6677 20675.6776 9274.0282 9926.0543 29639.4183 19254.1068 39707.6827 26674.4313 33993.3404 58291.1484 158417.0906 260763.5857 325928.3677 328425.5825 128282.0154 113421.8179 42839.3570 22998.6862 49899.4440 26934.4272 35864.2461 34439.5155 32553.6315 41142.4783 77029.6531 70981.2009 31308.7810 36392.4647 23848.8535 39391.9123 64665.3040 61194.1635 219912.0920 270141.8253 391646.9452 453708.1856 250716.6184 303740.1182 Ascorbic 79 196838.7748 36418.0049 246837.4539 255248.4634 119068.4698 169066.4047 128480.2057 374061.6833 382560.5618 160615.1652 149577.2896 100354.4829 209389.9500 287479.7670 526610.1049 319051.9084 181712.6743 355037.7163 102796.4460 97156.0406 91624.8949 203500.5777 230842.0396 76159.3646 39261.8414 227723.2496 77742.1344 211537.4928 284934.0711 143209.3611 377055.0189 185750.9445 300702.2225 232156.6820 323800.0959 201678.1631 9243.1773 29990.1288 12981.1314 34415.2910 210452.8597 298746.5347 375109.9267 174883.7485 179778.6362 361582.2964 Asparagine 113 5319015.0350 5344345.5000 4865210.9380 4314344.1620 3854891.0490 4248666.6490 11268038.6200 9409045.4860 10730757.3300 11342595.1400 10812444.1700 11008738.4200 6406655.7130 6002947.2510 5129013.8040 5242881.2400 5282619.4220 4558902.3890 6325339.0830 7807082.5540 8348167.4640 8320900.6760 6676010.4350 4772308.1090 4993145.7360 5356832.3710 4224918.3880 3974359.0420 4048784.5670 3969751.4180 11797644.8000 12233836.3200 11107253.2600 10478018.9400 10235742.8200 10632553.0100 3466.2141 14646.9277 1710044.3860 1671928.3090 3682229.2540 4748220.0310 3763829.0720 3518811.6370 3467252.3370 3659380.2370 Aspartic 115 2988995.7930 2695028.1390 2417708.6920 2198593.2260 1992594.3870 2043604.9540 4023909.2380 4525718.0800 5617923.3210 4619821.9250 4307709.5580 4593349.5180 1273752.6600 1962887.2390 1205656.2460 810802.3504 1389087.8590 722383.4300 2276480.6320 2524658.1590 2467131.3880 2716256.9270 1992479.3030 1786735.1780 2154954.7830 1969765.3440 2076528.5700 2264533.1490 1672797.4070 1392186.0670 4064270.5680 3940726.6870 3312210.6780 3245166.9270 3902886.9270 3708768.3510 772.7356 889.8872 2408392.3470 2511877.5010 1645047.4730 1902602.8450 2170620.8910 2050982.1110 1961744.6460 2221830.9320 Aspartic 88 12321604.6400 11283613.1400 9781473.8190 9155660.6400 8465860.6840 8770907.4820 17432885.9600 18598894.3800 23171749.1000 18509355.5000 17500585.8700 19713661.6800 4352335.2950 7145539.8530 4584936.1750 2631962.0730 5613082.3400 2379359.6270 8936575.9980 10174695.6100 9740343.6070 10842545.8900 7616573.7180 7005057.8170 8718079.1750 7196117.1630 7527001.5900 9553353.5300 6532725.1130 5841197.0290 15732310.5400 15954620.0300 12779340.8700 12979580.5800 15605016.4500 15715136.7900 12459.4733 7044.0480 9551846.5280 11471659.6200 6549352.8230 7479539.0640 9133176.3290 8604453.7050 8018843.8910 9155657.0110 Butyric PAR 5445.8660 5779.1710 7366.7130 4468.2430 34317.2395 7990.4285 2053377.0950 6777.8400 1655887.8440 10797.4135 1239747.2970 4375.2630 7198.8735 5209.2120 55279.0415 10633.3430 56525.4525 2564.9795 9499.9225 11022.9380 13364.7460 25465.0555 44575.8319 30346.5365 5988.1465 2460335.2280 19862.1170 11356.6290 6561.4790 28338.3714 41125.2582 3574.1170 2781201.7170 2801209.8680 8661.0695 26216.4934 7541.3215 9510.0865 4490.1120 7567.0275 Butyryl-CoA 408 491.9223 541.4935 15862.4092 8018.0042 1680.1969 881.7754 242.8722 554.7735 2257.6361 4531.0458 123.1249 506.1273 478.9757 585.0356 3231.1921 3716.4488 936.9304 328.6088 2347.9840 8758.0540 40810.1188 37699.2461 4966.1153 1586.7739 393.4586 242.5661 3745.7624 4535.3461 156.6553 266.6707 510.2357 694.5443 46268.0130 47157.6800 861.1081 1608.0152 173.7632 815.4359 691.0483 5762.2136 11648.7764 119.9428 362.3693 Butyryl-CoA 79 2085.4189 2078.8388 34958.8422 16694.6204 3556.4942 4991.6118 6963.9688 3735.6728 12948.9980 20708.1074 2418.2935 2846.8589 9517.4446 5721.8664 4977.9701 14599.1586 3339.2263 4818.6972 8827.0860 20025.8397 97611.7527 87190.0369 24951.4502 5737.8204 2366.7848 1961.2900 10232.9264 11700.6393 2482.8433 4297.7124 3884.3232 2276.8124 115433.8114 110404.0852 1916.6741 3170.0714 560.6806 904.0643 287.9001 854.2631 3875.5670 2781.3582 16427.8071 31356.0641 2287.6423 6171.4841 C75 209 11023.9617 10562.3804 43494.8463 17056.5326 7567.8125 7882.9394 9577.5757 6008.3366 184785.7116 112089.0421 22497.2355 5715.8410 19124.8973 14184.9045 15796.5370 16994.8835 15243.8699 49261.0292 9333.9867 8932.6961 77690.0571 130212.1746 10503.7801 20165.0226 10391.1365 10804.1010 30042.2967 48929.4824 26760.7973 11123.3108 10176.6967 9540.1653 299915.7544 323858.1125 13806.2267 9444.2860 5630.8291 6407.8095 6769.1562 9360.2250 9305.0745 19312.2939 52291.7105 47624.2002 7847.6205 10690.6032 Cholic 343 1135.7122 831.8769 1226.8290 825.7126 2234.9602 1739.7167 1059.5103 1630.1521 705.0200 975.9153 829.4032 744.8351 362.7981 1854.9709 1630.0882 838.2535 2173.1741 509.0057 359.1072 677.5846 948.2799 377.2885 385.0033 409.2423 480.2515 1054.8097 640.3291 411.8335 625.0415 50974.3230 369.7837 523.7616 616.9878 923.4907 507.3632 243.7297 452.4014 243.2704 477.2196 992.0959 813.3817 844.4543 436.6197 719.5773 1450.5077 895.6671 Citraconic 85 10894245.9800 1305858.8720 10716839.0900 10622867.5900 1512578.9320 10745591.4100 7381150.4370 7410100.7910 6933934.7000 7943680.6170 7706930.0210 1212463.3650 12084549.5700 11853542.5400 11100455.9100 11674611.7400 11363041.3200 173052.3836 3067456.2470 3241998.6240 2046216.2740 1745825.8450 3100184.7680 3812682.1350 5465578.4560 5592089.4000 5887116.0080 5570979.6140 6108400.8410 855198.6568 107281.9994 74925.3047 401884.4144 377644.1981 375510.4471 419228.6311 20663.5998 15578.6509 58978.1371 69617.8687 6490563.5090 6475803.3340 5927098.3040 6355913.8420 6991169.9640 6813833.7340 Citric 111 75455776.1800 19690618.4800 16563368.8400 14451822.9100 7103800.0990 74159341.6700 97642287.3500 99095265.0900 47667926.6500 71803119.6600 74008493.7900 104951857.6000 82566130.4700 87228802.5400 2067.6095 659630.2267 2261.2411 76851423.3000 100232902.6000 88005479.6400 102746448.7000 Citric 173 9620128.8400 10007200.3900 8271328.2940 7207544.4370 8455141.3790 7684785.6580 18205101.6100 19053954.1500 15588180.9800 14924176.9900 16235780.8300 18587697.4100 1485007.3940 2051322.6190 1513238.9610 777079.6537 1327309.2650 798182.6299 7564988.2810 10462094.1700 10439784.3100 8554188.0520 10008098.7600 4235247.7250 8031967.2790 9287343.7910 7789247.2520 7709694.8590 6695037.4610 7543160.0540 9480418.5010 10549076.3100 7988577.9150 8115325.7520 8478191.2970 8511698.8960 11135.6318 37140.9526 4304.5623 7988889.2930 9856323.2690 10782904.6700 9412279.6700 8880485.0960 11748301.1600 Citrulline 131 112759.9249 99544.9867 90993.3601 73811.8989 72304.8534 83549.0315 85281.7566 80299.7623 79730.0798 70794.2522 131749.9809 78896.7798 85756.5500 73272.7937 69535.5604 63326.4739 75903.0085 57662.4258 42268.4229 64671.2474 35179.6389 57483.3099 60925.5414 48552.8989 48399.5566 44957.8440 54912.8180 49557.6231 63324.3829 42209.2337 94097.6776 78946.5649 77530.3821 65771.3315 69247.6512 146424.8984 622.6270 2400.6717 16887.0246 15696.0076 33443.3588 37160.7532 45707.2079 37778.9492 45014.8181 34347.9413 Coenzyme A 408 340814.4395 326693.8374 195977.1511 186060.9736 294360.7538 339703.1518 453302.7291 466202.1967 265977.8699 245159.9912 379224.6721 362829.4706 99878.0863 116557.8771 63774.9849 56199.2753 84851.4614 58307.0256 372725.0437 380133.7809 204243.4747 218470.9478 395728.5923 289582.1730 282047.1006 264141.2095 158162.8302 179584.1943 166193.7511 225273.4244 1041305.3090 1061548.4970 631013.5358 620763.9058 889429.4293 870987.5421 121.0329 881.6118 328481.0769 417017.6132 170713.5902 190360.7890 245230.2656 253608.9154 Coenzyme A 79 1017099.8910 842842.1608 544606.2440 476995.4972 779935.5714 893780.7598 1084084.0420 1305459.5970 666783.8135 720384.9565 961351.4267 1023434.3170 279147.5161 311579.6475 185179.0498 177281.8532 222649.3522 171656.9840 999956.9399 1121450.7090 565342.7881 536691.2562 1074784.7320 760749.2822 790078.9015 730264.3767 474773.7329 498231.3333 499838.7275 629823.7143 2730344.7120 2881862.8570 1742493.9120 1747817.4410 2303122.1450 2503352.6790 590.5202 2480.7401 503.7401 3292.1022 821772.8634 1142989.8380 458743.4145 458767.6064 656190.0862 731025.4995 Cysteine PAR 19373.4616 11338.5440 6927.6348 8110.1041 48024.9125 51574.9441 40414.6599 49238.3274 95790.2832 32982.6138 81052.1288 62329.3960 10613.5599 29393.9920 16092.0502 12942.9856 9840.7661 2212.4233 78441.7647 6891.4535 2569.1037 9246.0569 5508.0508 7541.3040 29184.7161 19452.8848 3327.5023 15554.7275 16301.3694 14494.5806 36696.4861 59389.9814 26812.1898 91891.4276 149831.2130 165053.5614 10053.6268 59666.1395 530672.0318 461588.9634 21734.7426 9943.9392 36406.8619 15524.3144 6335.6432 24240.4340 Cystine 120 218497.1984 393977.7347 951810.0904 232327.3590 189461.5184 181720.3509 298861.0588 127786.2446 238822.6718 394510.4859 285651.0522 174511.2777 206920.5552 403743.1486 353040.8531 290793.0357 272625.3128 256908.3685 874599.2036 324537.1488 575560.6330 949167.7219 449954.1483 284565.1151 272988.0335 533457.8238 348002.2980 281166.9880 552127.2788 312039.4563 714830.1361 735662.0625 2886167.0650 654083.9758 1510118.2660 666668.1225 6989.7728 7128.6873 4331678.1030 5268811.7710 176095.2029 164951.8710 234808.9889 95780.7284 160935.5715 199381.9053 Cystine 74 74042.2215 119084.6628 286308.5379 88743.1740 63920.7048 56876.1626 54533.9865 33934.4120 82319.8164 117153.0993 69558.2485 59684.1800 73368.8972 122657.4825 113891.5373 84089.0711 91667.1855 81856.5054 265488.7457 109770.7811 166374.3569 300661.5976 128766.6278 78794.1628 94286.0137 150058.7317 98751.0001 77874.1399 154862.2554 85841.7053 208515.2498 208346.7696 870390.5269 207116.6875 424629.3206 176908.9236 2196.3115 1440.8409 1231793.4040 1529121.4330 32617.8717 43811.3702 64643.8853 47230.4349 59785.1425 61882.0180 FAD 408 45140.6761 27895.6978 48574.6224 46013.9444 41931.1395 59449.6351 108600.9363 104771.1832 94648.6109 90849.0476 99990.4363 100447.9221 18132.0285 38071.6223 34683.9124 33742.8518 42932.2981 36813.6438 51871.4963 55564.3106 50604.2550 49946.4401 58742.7180 37567.3693 40695.1412 44402.9437 36625.9424 23371.2045 40542.5830 38562.3992 162927.8243 156781.5113 163652.3986 171867.1323 158201.8073 155456.5017 128.2169 98413.3962 126512.6508 137457.5724 132066.8949 131800.8621 148591.8740 FAD 79 639997.5548 696116.3286 693772.3644 655676.4803 643437.2073 826596.6092 1477093.9260 1564217.3200 1410378.0030 1364983.5200 1361167.8870 1364785.0350 475804.4537 528006.5082 488937.5814 505038.3280 656773.5034 537728.7521 707489.3575 777022.3525 767782.4715 700777.2387 869804.9706 534580.2217 550237.4325 580256.0356 555093.3191 541653.9643 509657.5401 586925.9673 2468764.9190 2338024.8520 2494797.5990 2336133.0800 2138955.3320 2299374.6300 963.9715 1741.8322 374.0836 1712.5156 1474998.5030 1771716.2120 1884109.1560 1846242.1980 1779800.0150 2077412.1230 Folic 311 24354.9370 22328.4278 54533.3505 29584.1106 30823.7309 13893.4256 73220.2756 46635.2864 110601.9385 50909.5958 35955.6925 43479.7738 13156.0357 48043.2462 38770.1595 22900.4135 33702.7139 23171.7119 42345.2516 32930.1189 43124.0503 86050.3049 35750.8699 25386.4810 54428.5154 40788.6453 56358.9225 65876.4269 32542.9309 27092.1412 142550.0131 192972.2943 210161.6366 168379.5485 86912.5678 177958.7690 1649.2684 1117.8615 1440822.4250 1624562.8820 26508.1491 23305.3248 29061.5500 20124.8102 19258.6711 19198.7405 Formic PAR 1290171.5430 3049831.0080 2474612.2690 2767726.4740 880871.6015 9070529.0650 2415016.3520 2565904.3040 1092988.4350 4611568.1510 1983368.8460 922323.3150 1084404.7340 902373.5115 2264712.8410 1942896.4420 3230439.2780 957452.8440 1075265.4370 1505045.7120 564855.0550 1772865.5870 1452801.9340 2872861.3910 849495.1690 3097446.4650 1288834.8070 1719077.0910 2465820.6300 1251181.3670 2055375.2640 2291078.4060 1171372.7070 1785382.3450 4078947.3770 1545631.2410 1697686.6500 7466501.7220 1234140.6940 891166.5010 2479487.4850 918291.0130 4013339.4930 2388909.8450 1418090.8380 2182064.7540 Formyl-CoA 408 878.3650 592.4410 323.0705 144.0795 485.3828 392.0013 512.0613 1321.9824 340.2478 1679.3703 269.4115 141.1329 131.5987 192.3919 376.7457 148.0569 172.1442 482.5892 130.0422 239.6807 529.0489 796.1801 296.9893 314.3262 538.5830 810.4738 197.3858 192.8285 488.8540 1004.9846 211.7801 235.2963 125.6137 967.1706 1214.4668 968.4626 647.7478 166.2098 190.8494 Formyl-CoA 79 6300.2874 4534.2013 5700.6612 7194.5269 1583.0331 8687.6982 5521.7613 3058.7057 9028.8097 5584.8879 9900.4243 11703.9448 2703.5825 4572.9118 1949.9741 2898.9379 3059.9620 3835.7917 6149.1504 7570.6423 2973.1814 8486.8528 3536.6979 7633.3548 4985.7272 4463.1613 2431.6640 2872.6959 2409.4577 4587.3787 3591.3708 3978.2048 3667.2821 5872.6086 5024.8871 1728.9129 552.2303 1203.7146 628.2940 1943.3993 8447.3688 13935.7520 10067.6804 8166.3515 7780.5669 10221.7697 Fructose-1_6-bisphosphate 177 784.3954 599.8423 1574.0225 596.5776 511.8001 138.5910 11017.7424 6321.4000 2190.2934 2821.7390 2845.0438 3867.5612 3359.3358 3777.1821 1130.8521 3884.9033 5212.0624 4332.2567 213.8068 376.4015 343.2377 266.6994 5829.6576 989.3325 3557.4597 2148.9301 2178.0039 2646.1087 8785.0774 17767.3599 5043.9827 2126.8135 6165.4412 8698.6122 6656.8705 12563.5649 421.4437 1093.4447 582.9955 375.1572 Fructose-1_6-bisphosphate 97 247847.7776 164626.0783 41883.1902 30168.9521 38840.8254 32947.0559 2263477.1070 2399130.7840 829320.3568 666927.1544 749102.8927 840023.4668 419902.8753 570259.2583 218719.9440 225841.1729 646536.4302 345580.3834 48364.2345 51678.7400 17846.7908 11162.6569 9544.8936 8469.5535 430265.2536 551073.5766 247444.8870 260285.1916 141455.1061 209955.9080 1774875.8410 2145174.2800 736563.7478 743738.2290 768177.2848 1139471.0900 1029.0948 2448.0637 1158.6076 2223.5889 1204132.4600 1450232.9440 37808.2881 47830.4027 91499.2948 81984.9626 Fumaric 71 2794064.1210 3330798.9320 1497419.0750 1810768.4540 1241637.5820 1360959.2260 4568346.8970 4393777.1360 3396910.5370 4041075.0290 3841598.0800 3567608.9140 766048.9276 771847.7242 306357.0957 341513.8948 238879.8696 287381.1960 2741886.6240 3489240.7610 3402287.0580 2853843.1180 2147862.4780 1297026.4370 2881578.9700 3349044.7850 3414402.0430 3136759.5230 2039024.0570 2444908.2550 4987771.1860 5378243.3740 4044660.7000 4444101.8950 4324972.1710 4168280.9520 22073.3714 34724.2796 70391.2110 27886.5932 1977976.2550 2645165.9940 2616258.2630 3018338.8290 2826532.1120 2967415.0470 Glucose 59 4488907.3870 3380164.6930 9055107.3130 4713801.1470 5174976.1720 2585091.8280 6337810.7260 4312610.3620 15940460.8000 6987449.6520 6773405.2910 8151764.1450 3725574.6280 7940606.5890 7007314.1110 4501572.3050 6557321.0310 3940922.0440 7217630.2200 4569358.6850 7640710.1910 15799389.2000 5021759.6440 3342084.9030 7417430.5150 5011585.3200 7196784.1510 9443964.2600 6550059.6090 4144326.9200 3673310.5060 4547162.3330 21956215.3500 18667430.5200 10858797.4800 20253660.1300 13830.5057 21487.7275 199245533.1000 203690163.7000 1545885.9410 1234705.0210 2397569.2370 1492663.4180 1724992.8830 2177260.3970 Glucose 6-phosphate 139 106364.8497 141825.8076 59769.7974 59412.0347 48188.1615 68534.5310 181372.9954 107864.3601 127130.6736 138090.0429 273142.0203 185032.5860 44689.0694 47998.2011 39607.3828 47202.9218 48023.3152 22810.0974 75249.8853 51171.1370 66699.8416 60630.2620 67807.6954 50035.5201 115531.6915 132907.9536 88533.6091 88949.9333 101479.2209 115707.1833 283852.4469 389698.4277 538605.3620 590626.0168 564986.8825 573007.3159 75716.5281 117064.7287 19139.0583 22814.2242 57613.5342 42791.3460 Glucose 6-phosphate 97 2026967.9000 2738438.2200 972363.5822 1040372.3830 1274612.2480 1221800.4450 2716403.2760 1453289.5550 2471989.0560 2523914.3770 3775194.5310 3285291.4590 856579.6655 1015630.4680 822311.2164 764353.3499 925243.4874 525985.6557 1254541.2370 1035510.5410 1222296.3430 1228868.7190 1311124.5480 930774.6172 2282329.6200 2624751.9030 1624951.2500 1703745.9570 1694180.2080 2314351.0820 4702890.4450 6057922.4570 8007747.4350 8651794.5120 8813050.1850 9410476.8370 925.9904 1191.8880 163.4657 607.1463 1327327.3230 2135759.3330 465743.7096 515161.0043 971612.4705 848045.3991 Glucose 71 1492842.4300 1033501.8520 2971288.0670 1543753.9600 1749321.2270 888359.5508 1868515.2690 1414362.1610 5250012.5770 2417958.2740 2206291.8550 2742442.8570 1171190.4910 2612735.1560 2294838.2290 1477420.1450 2196880.3810 1293306.5410 2494901.4110 1537444.1480 2560272.6920 5162643.4080 1664811.1480 1154739.5190 2167431.4140 1655517.7650 2361482.5260 3143134.1220 2106992.1390 1158073.7990 1136569.1490 1243077.7990 6734190.8970 6232720.1680 3731162.9910 6796127.9300 341.3185 76423112.5100 77404089.1000 448331.6062 342139.7880 778188.7841 511908.1187 555540.0681 731561.3851 Glutamic acid 102 115026084.1000 102991643.8000 84971525.4600 92332029.6700 90509490.0900 89692490.1200 102918497.4000 109668590.9000 117050546.9000 95923783.1400 113385505.0000 116119195.6000 101282455.3000 117020645.4000 84552986.2900 74357364.2900 93838421.9200 71797286.9800 76706054.7400 100726997.0000 92389338.0100 92841230.1600 66629685.7200 58171149.2500 93238844.2900 90521132.3600 88888206.2400 91744621.4800 70668306.9400 74817075.5900 70183729.4800 74652383.7100 48171533.2700 59645189.6700 54715771.9800 71478145.0300 9694.9120 20897.6102 11460571.6100 15431340.2500 101312945.8000 116886091.1000 77610074.7700 90444633.8300 77358288.2700 83368839.9700 Glutamic acid 128 39096495.8300 33798971.4300 27427303.6700 28032329.7500 28175259.0700 27832809.7500 31875379.2900 35161843.6200 39211351.2700 30028641.1600 36214827.0600 36671079.4400 32430861.4600 37533314.1800 26385260.5800 22378642.3100 29970151.9900 21783552.9100 22945846.5800 32167976.8900 29106635.3900 29428744.3200 20422281.9000 16256380.9500 29619411.0800 27698664.3700 27529233.2800 28112256.2000 21536891.7000 22659484.9400 21136794.4800 21811045.5500 13821525.5600 17165144.8700 15900426.3500 22446047.3100 1549.1224 4248.5702 3563557.2390 4364397.7780 31511735.7000 37637615.9900 23769082.0400 27810583.0800 23529506.3600 25417970.3000 Glycerol 2-phosphate 127 5106.7800 1955.3805 5428.2397 1567.3595 52637.4504 8851.4775 7555.8182 9539.7079 4684.3824 8250.6461 3002.0179 1208.4745 13798.9244 3004.6234 211.2474 3991.2188 2482.9099 1318.2669 76023.8816 1170.1536 8106.7241 14738.1873 8196.9772 2892.7958 6119.3026 5261.1193 14402.9770 3860.5422 9822.2174 6893.9523 91916.9482 95729.3052 4216.1164 7470.9660 1642.1272 115584.5798 6632.0235 6598.0672 2861.7158 5672.2179 6638.6878 2395.2331 3961.2528 2531.2179 6148.8003 2076.1116 Glycerol 2-phosphate 79 2335590.9850 2247245.6890 1627893.3040 1622597.7440 1927113.7280 1932925.8440 5065399.7150 4714255.1340 2743804.0270 2430925.2420 2446514.6340 2638825.8720 2320072.9620 2650524.4100 1617683.0390 1552365.2710 2135650.7710 1658068.7910 4050368.5220 5139582.4200 2319747.6330 2158854.1230 3078303.5140 2093229.3500 2453608.7900 2707286.5560 1907435.3430 1896170.8830 1670886.5560 1764572.7400 7478110.7480 7823529.6520 3107460.6660 3414820.9440 3882556.9040 3979029.0480 469.1275 4066.0599 1000.1229 91.3775 69939983.5600 87021868.3700 27702512.4200 27577997.1000 39833236.1200 41344801.9800 GSSG 179 133291.0487 83476.5226 93026.1769 119208.6926 176815.7397 119638.9729 144181.6043 146363.2952 176802.0946 69126.3486 87635.7963 102030.9266 34436.5277 56756.1754 46531.7454 30780.9653 64822.9460 28558.9253 45690.3476 45903.1621 49336.0890 60213.5989 54690.7654 28253.4964 76644.5023 50244.4754 69512.3584 92891.0802 51489.3382 47074.3061 266007.7966 259268.6454 181091.0440 261837.2623 218093.1366 371008.9024 136.5292 632.4416 81529.8644 113258.5168 80768.9391 120414.7951 95619.7196 106531.9753 GSSG 306 1401809.7070 954493.1070 988953.3603 1312557.2760 1872071.0700 1367150.9200 1484656.0170 1564190.2400 1834907.6740 871018.7750 1008570.3120 1122000.7540 366592.2400 620186.3003 482030.4559 330316.0979 710640.4593 337628.2948 469201.7548 514294.4623 574746.2768 659501.5279 570449.9808 309752.2214 873285.8989 572632.3234 800361.0295 1000085.8560 544332.4308 560098.7162 2872987.1400 2872002.5100 1954805.1490 2871450.5370 2406944.9860 4156107.4290 1282.0144 1953.2377 1023.1123 8451.7370 917215.9902 1108001.4750 868413.2248 1389908.7410 975782.9734 1288071.6320 HEPES 107 29611.3017 43051.7722 31503.5350 70360.1240 40051.1304 61749.8032 41378.6143 71370.4935 63630.0830 45894.2678 36352.1389 34706.6639 15663.8906 15118.0638 21107.3851 18862.0163 16700.5306 9598.5873 21996.9334 31527.0015 44064.2174 28386.3453 18073.3848 25052.0946 45836.6877 46686.3759 28834.0805 23400.6961 32068.5789 26438.5841 40059.4921 36341.2575 38975.5909 36472.5359 30911.0941 71280.6653 143.6466 1546373.8220 1663623.7480 89382.1105 109534.4478 56359.7537 50308.3668 56268.8158 61879.5877 HEPES 80 1324083.3620 2836729.5250 1988722.8670 2828285.6120 1764805.3220 1627132.4060 2947659.3460 2669734.0510 1805207.1080 2410134.1240 1658593.2290 2624165.5250 1152116.1720 698951.0924 982601.6984 556953.8806 644371.9614 1218230.6840 964674.7651 2318169.0740 982935.7425 2806685.2690 1300285.3060 648301.7075 1228925.0040 1765483.1530 1707777.5180 1839159.3190 968976.8206 897134.0256 2986142.1990 3206634.8390 1885365.4420 2517706.8640 2278110.2770 2411280.0750 422.4188 6456.6788 63769948.2100 66912980.7300 3702892.3100 4602575.2500 4930562.0970 4495043.4230 4569785.7140 5000227.4430 HMG-CoA 408 7316.9695 6915.6514 17652.8609 19449.9625 12951.1442 10741.0698 3879.0546 5037.3607 28085.4662 27895.5956 7916.1728 7583.7961 7553.9669 8490.7291 13029.9888 11647.9933 12215.1965 13614.6375 2670.5544 2928.2809 9216.0481 4986.2978 1370.8170 1108.9334 103.2214 314.0282 3285.0529 3548.7999 105.5577 911.8229 34060.4938 39483.7840 36983.9961 41830.4755 23599.8716 24376.0696 81.3833 177.2739 93.4671 9641.1867 11364.0132 18298.1335 26044.7254 7027.7545 9644.6117 HMG-CoA 426 5510.9049 2853.9957 7681.6239 10722.7018 6473.0387 1287.8351 2414.0920 254.7642 15463.9557 14098.1829 2401.0142 5644.8714 3840.0997 3140.5461 5809.2624 6698.6133 4685.1681 4163.7113 1186.5909 729.1582 4512.4236 2080.4629 208.4630 96.1074 103.5502 2250.7090 1609.6897 323.4579 12082.2501 20176.8273 15436.3427 18279.8161 9724.2334 13570.8491 89.8266 1328.5777 6540.2659 10003.6922 9230.7892 2464.1133 3404.7438 Ketoglutaric 101 12383599.1400 13377263.0600 7987955.2150 8301250.4450 7920482.0920 7306936.8000 10113978.8000 9380783.1870 9343729.3310 9084482.4520 7755760.0370 7710934.3790 5066673.0710 5262462.3700 3492722.5370 3753808.3640 4066057.1140 2714561.4890 11021954.3600 16329648.6800 12102810.7300 11079771.0800 8918789.4420 5092884.3670 11341452.9400 12635213.5200 13504251.4700 12885458.3100 8695375.8490 11400176.9700 6326990.8520 7185836.5110 5725287.6270 5727425.6750 4872493.0580 5063629.4430 78428.6740 56912.7165 101605.5870 222119.1252 3385659.0320 3144281.3630 4537318.2830 4491943.2450 3849078.9500 4376886.9810 Ketoglutaric 57 2187916.5190 2679128.3200 1431003.8610 1500402.3600 1561186.3340 1329680.5550 1763042.2720 1751353.8520 1619759.3770 1640277.3850 1389436.4620 1353694.4880 1122105.7520 1028250.7590 902057.1527 722373.2550 810017.3481 694422.1600 1966205.8420 2755259.7590 2227222.9010 2094502.1500 1508541.4510 882474.0466 2020466.5840 2278350.6800 2261833.1320 2340456.8470 1776243.0480 2078768.6320 1245324.5510 1253224.7480 1078968.4220 1165415.6390 931481.4980 982907.2050 42410.2649 148925.2590 57137.5727 111091.5870 780026.3897 699332.0519 914022.2891 1041299.9090 666892.9079 900522.5059 Lactic 71 1144975.4600 1201586.7440 1373802.2070 713521.6381 584578.3253 750767.9062 5788174.5380 5244012.4850 5066814.9760 3648200.4210 3130966.4320 2936316.1110 837935.1952 1165169.2370 833231.7614 499737.4629 1069564.2030 680795.7232 2356356.0830 2757731.4800 2025021.7620 2199032.3070 1626887.3190 1072424.9670 3113813.6880 3037227.7240 3371489.7810 3404654.2340 2291223.0730 2597929.3860 13035020.7800 14854165.8400 10993012.2200 9789873.4330 9046316.2860 10079012.1000 3326340.1500 4078207.7320 2983677.0250 2360872.2550 2032889.0690 2393890.1380 Lactic 87 551009.6655 887211.3807 883133.2177 500624.9175 381720.3295 513994.1723 3850911.9480 3409140.2580 3367883.0360 2715164.2880 2038391.7280 2024852.2720 524912.6682 712378.3784 611229.1028 449914.4333 778493.6187 515269.6325 1501373.5910 1333215.4140 1460385.6440 1444007.9640 1142597.1730 682380.8717 2132543.3080 2136931.3220 1996900.4340 2279377.7820 1587006.3200 1712044.6760 8823361.3060 9232625.1170 6950782.0260 6549935.2410 5938997.8180 6842872.9110 4740.6716 4105.4661 1115.0477 1826.5887 2116891.0350 2578998.0970 1821700.6130 1730476.2880 1421365.1630 1788602.7250 Lauroyl-CoA 408 228.7595 113.6152 1247.1979 919.3525 460.3139 454.9881 354.0356 687.9443 348.3471 460.1835 794.9828 1376.7075 674.3677 224.9119 454.9992 344.5889 453.9663 1025.7327 229.7376 234.3333 1713.0525 1142.5432 341.6443 341.6750 902.5390 690.8095 748.1303 342.0264 937.3032 124.0076 568.3747 333.0324 679.6239 1591.9282 456.9295 246.8192 446.4121 111.6740 334.9336 113.0694 466.5562 572.2381 569.2962 623.4322 453.5578 116.0694 Maleic 27 12000.5076 7619.6131 12453.2844 11224.6412 8703.4772 9972.7911 4265.9802 7039.5383 4134.3552 8346.0676 2391.2682 12118.8862 8544.5506 13217.7221 1948.3703 8877.6423 4233.2300 2704.4291 4061.3887 1125.4802 2558.2605 2357.8825 4704.7868 2620.5941 Maleic 71 1344892.0910 1309933.5080 1551451.2880 1303816.7590 1491202.2420 1367687.8010 1067842.8780 1079756.6090 1198325.9560 1089509.6640 1052841.4990 986726.6656 1499378.2560 1572898.0540 1433501.8990 1543029.4460 1790801.9540 513809.1547 593747.7695 533952.9712 620105.9366 492093.0588 643219.3219 642975.2387 752464.9240 745105.9988 715793.9861 805355.8620 905625.6609 860304.9323 308166.6379 318639.6106 262789.4845 310641.2220 294677.0662 358409.9669 365771.4416 481280.4450 160662.1266 78124.6164 889366.4497 874003.0611 948932.5426 972954.1367 955824.1678 983022.4899 Malic 115 35106472.1600 42169589.7100 19972521.6400 22710923.7100 16985702.5100 19212713.9300 57323140.1800 56631623.5400 46118545.3500 51590586.7700 49292527.4200 45673134.0100 11154877.0100 9323598.5360 3381562.8310 4089807.2900 3126054.1490 3958072.4250 37661575.0800 45243930.4500 43843002.1500 36835793.8200 25781832.1600 16121734.8100 37980510.8300 43155089.6400 43495101.7200 39486219.7600 26122317.3800 31612315.3800 60436284.9400 67633936.2800 50302010.5500 53038451.8700 52612167.4200 52283969.7000 34309.0679 46053.7454 148271.0852 100198.0175 26492794.8700 33355978.4800 36985283.6200 40443532.6700 36634429.6300 38929275.5100 Malic 71 13235857.6900 15581349.5500 7268737.3870 8265791.2270 6123534.6090 7208569.0040 20896416.0000 20754374.0100 16838465.5200 19120765.3400 18243208.7100 16959858.6600 4140250.3680 3522779.7080 1287167.8420 1516690.4210 1143818.8270 1519311.6400 13995917.7700 16878579.3300 16043085.7400 13711959.5900 9385783.8930 5704320.1560 13682800.7400 16111614.1100 16434074.6100 14800628.9800 9506495.6600 11751672.0700 22437456.7600 25709438.5400 18953744.5500 20087326.9800 19479950.5400 19072303.1500 8001.7325 13223.8168 15076.7526 26871.0463 9763886.7020 12031312.2500 13253180.2000 14830784.7500 13579321.0500 14329652.5200 Malonic 59 1439498.4830 1134310.0140 37440281.2100 36342424.3300 45137008.2300 44129677.3200 6870516.6470 7404074.0700 56023632.7000 55347213.3300 80657875.9700 83819094.5900 1522566.1200 1015594.8930 6974423.8890 6686049.6040 8616934.6160 6402571.3130 3039355.9930 3955618.9910 47544712.4200 43837041.9100 75666929.2800 49166757.7700 2084483.4700 1848223.3630 37935357.0800 37859990.7800 45355712.7500 50129916.8900 3172319.1210 3449184.5460 128345329.8000 125366381.7000 130533047.8000 132995967.1000 22947.9909 30373.6033 48988.7473 58819.5922 1062020.8440 824710.8607 22650873.0900 22771610.0000 23748478.8200 26716387.8400 Malonyl-CoA 408 734165.6689 704578.8961 27117.1536 28508.3659 599778.9678 616632.3192 817820.1625 888708.8026 38051.3895 28028.0551 628799.7422 671458.4402 145911.4771 168169.0665 9292.2721 6142.8102 49460.8205 21391.8419 681154.2691 869049.7209 28085.1664 26519.8018 792399.3425 452373.4031 675698.8605 661466.2045 102542.9587 108715.0708 439139.0795 613639.8775 1054642.2930 1122125.7510 51678.4011 55215.2144 929079.6152 1011027.7350 129.9875 213.8939 90.9059 943.4865 931668.9153 1196295.9980 26916.5215 33406.2942 700397.1914 739918.7552 Malonyl-CoA 426 381665.1042 356808.6937 14457.2831 12770.7211 298879.4939 308014.5097 417242.6865 450507.9210 14616.1843 11793.3925 310028.1775 351264.1808 70371.0117 79017.4642 4679.5706 3216.6379 24776.9301 8110.5809 336392.1676 451238.9147 14448.7128 9915.1256 395144.2502 229828.8141 339444.6990 323835.0609 50485.8607 52590.7940 222749.2701 297244.0672 509653.3883 579355.4636 23614.0082 28546.2204 497385.6856 539988.4763 54.8708 451359.1285 597408.5601 14194.4147 15645.6993 354826.9406 394293.9821 Mannitol 89 1312020.4590 1255409.6590 434284.0424 477399.5302 557176.5435 686738.4981 734997.4579 606512.6931 455821.4861 467174.7773 547686.9613 527995.4244 4682728.3980 4145883.0230 2791997.8820 2766539.3820 3147891.3340 2688925.1120 185430.3981 204658.3982 136539.2327 231875.7411 175043.6806 214885.1947 3132644.4020 3549573.8780 1597708.6630 1448614.1760 1604927.5670 1819291.4340 8024264.9960 9113726.8900 5053686.6880 5091716.2070 6523801.9480 6490477.7930 1308.3506 2596.3831 831932.2355 832470.8721 4876544.9360 6370587.6040 1368579.5610 1501893.4220 1588232.0630 1433062.2800 Mannose 59 4346976.6970 3536672.1630 9990254.3590 4536272.6210 5928381.0360 2607974.9800 5609932.6090 4283675.3200 15647676.6200 7279567.1740 6574445.0090 8428056.5550 4073185.6150 8312771.1500 6727492.4120 5008412.5200 6374153.0650 4010208.5540 7785032.5690 4805632.2270 6793345.7440 17855264.6900 5578415.9650 3677820.6180 6345972.5450 5122162.2240 6982377.3010 10876896.4600 6342747.7310 4334564.4480 3614697.0400 4121883.2280 20324120.7700 18937513.8300 10251699.8600 18425590.9000 6720.1531 20108.1133 188223114.9000 201628871.9000 1237174.8300 1248377.2650 2409846.2990 1541806.6710 1974797.6460 2390003.5940 Mannose 95 1063.9108 1200.5826 268.5994 588.8815 1337.3341 2158.0819 6230.8683 9666.8573 320.9252 1964.8391 3207.8974 691.1376 725.5838 2889.6761 3635.8824 870.7752 380.5628 113446.4330 176863.9911 744.4425 157075.0376 245.0739 2567.4882 1577.3921 2885.7165 97637.6143 962.7559 1491.0026 202.4634 1171.5807 1054.8604 1103.9164 1183.9825 1478.6400 3041.1658 1792.1615 1365.8508 138.9178 822.9352 299.3250 530.8457 971.6930 1128.1755 2041.5072 1652.0963 3116.0809 Methylcrotonyl-CoA 408 6488.9599 8828.7316 6974.8403 3858.8496 5557.0650 5259.7067 32192.0477 32342.5397 24163.9218 28827.9138 28063.0671 25651.2111 8473.0365 6738.7979 5442.9367 4013.9267 6539.9689 4953.6095 7611.5191 12441.4355 11671.7086 12322.2567 12049.7186 3953.5171 20054.5091 20238.5626 19968.3935 19001.0530 18357.4267 15359.0646 28471.4176 29363.5472 30057.9117 28043.6911 29765.3932 24880.8868 105.5769 241.8116 21778.0850 23480.6791 29548.7993 29069.6725 23418.9038 27723.1191 Methylcrotonyl-CoA 79 75801.4955 77798.5323 60280.3960 68969.6755 57812.1300 71720.1975 284896.7625 286565.8652 198539.2473 249551.0500 258364.8865 225629.2125 59848.4375 78081.6020 53157.2440 55411.4275 61704.9315 54415.8400 68523.3560 84167.7980 118230.8311 96867.2100 105076.5805 56479.6545 154976.8945 179854.6665 187284.4610 157937.6130 164475.1085 201803.8450 252399.2325 258652.2145 245592.0485 231221.2840 244377.5830 246149.4195 315.7360 636.2245 476.7710 1038.8045 170479.1340 208713.2612 220076.2505 253271.0190 220684.8535 236847.6340 Methylmalonic 55 6655.0845 11557.1328 32346.4090 36201.8693 34553.1459 50870.7598 8055.2563 6679.0344 23513.7524 27944.7324 26924.5453 47564.0641 14394.5837 9571.4091 15485.1601 19022.1974 15731.1070 3194.4141 1299.8774 3250.8502 12922.7823 9408.1063 37754.3145 29980.7478 9112.3573 3909.8121 16984.0975 11235.5582 12722.6386 9343.4007 14667.2162 20391.8442 298502.0201 332278.3650 443928.7749 431442.3113 1131.8106 1797.8233 1842.7678 1086.1445 8236.1316 7849.5547 10130.4111 5437.6326 6749.4089 7279.0350 Methylmalonic 73 199995.3551 2149.8335 466099.9656 496464.7582 528729.2087 587649.0276 13592.3480 15891.0872 118123.4138 429049.8862 549556.8706 522777.3051 106197.3348 188553.6973 203060.8750 113144.7682 218156.9527 7703.2046 6735.6225 4132.6193 199419.9400 211436.7110 415642.9813 251606.1003 15061.3653 31212.5791 118414.8521 165985.4338 48636.8767 92823.1713 310156.5185 328710.3749 4159147.7750 4149034.0580 5759808.9480 5614066.0380 14989.0469 5512.7890 4181.6628 1354.0581 25254.4555 10168.4867 221180.7017 127612.8026 115072.7175 107415.8526 myo-Inositol 161 13751628.8400 14906421.6400 12951891.8800 13041587.9900 12331046.2100 11874982.7100 12137381.8800 12317157.3500 9421815.7960 9587210.2670 11440776.9000 11041783.7200 2166446.0000 2212114.7620 1626201.1360 1648397.8320 1867986.6770 1704672.3320 1012415.9450 1252270.1170 1449502.9640 1501713.5830 1599351.2630 975601.7371 4720797.0670 5282011.0150 5560141.5740 5161198.0380 4441515.3670 5391886.8090 3464147.4250 3913759.8020 4340878.9190 4299021.9290 5004583.3420 5182530.0220 28471.6160 15530.6261 1833244.5760 2141686.5360 1156444.9890 1564356.5960 1715960.0000 1260250.2920 935627.7475 875506.3595 Myristic PAR 141698.9442 305545.5085 428908.5161 473459.9116 365103.4510 347840.3100 157362.8316 156332.3754 583082.2411 519078.7194 281561.2041 202637.3882 162763.8610 305155.8255 257300.1075 345780.5849 449881.7440 375056.7979 156324.9030 475374.8247 484408.5743 509322.2927 164031.3348 229962.8572 67396.0336 258963.1082 247851.8136 336370.9868 230164.2844 197461.0861 413290.1705 177490.3400 488748.0326 229527.7319 262994.8455 208972.4913 18217.8694 30050.2909 164446.4853 212384.3474 206341.3725 107333.8964 404747.1212 231759.8487 231439.7327 299835.3792 Myristoyl-CoA 408 1490.0689 2394.4201 6327.8260 6239.6108 1942.4853 3794.7500 5416.3262 4705.2959 8024.0697 7734.3778 6182.9063 2455.5449 688.8322 3095.2703 5137.9916 2414.1969 1525.8722 2175.1369 1711.7602 809.8458 13622.6642 11889.9385 917.6153 684.3008 803.3609 1236.0436 4811.7809 2407.4877 3438.3970 2048.1280 5352.7876 2505.7745 13262.3566 15474.3143 7093.3936 9930.8827 116.2686 222.8081 222.9329 224.1557 1236.5902 1485.1527 6745.8261 9052.1326 1379.5052 2758.4940 NAD+ 273 2267472.8490 2306194.0260 2283423.3870 2178740.1420 2231621.5640 2266789.2660 3838952.1110 3710976.0010 3623245.1890 3862792.7370 3913995.2340 3857804.2370 823561.3875 853643.7267 615561.1218 618915.5259 716080.4091 636596.1335 1726849.1940 2065787.8480 2171972.2430 2023813.7220 2463090.8980 1491451.5190 2123509.9690 2509883.0890 2124338.6110 2080414.6670 2014091.2990 2258980.8070 3919070.6500 4042469.8690 3833880.9130 3401480.0210 3789054.0590 3319935.1530 1105.0107 3886.2444 3612957.1440 4068846.2360 3505512.1650 3885847.7340 3713488.2370 4189912.3150 NAD+ 540 11767457.5900 11797605.0800 11740155.1200 10853114.8400 11519472.3500 11622117.7200 20117541.6100 18966773.5200 18602674.4100 19857776.7000 19925207.6700 19722145.7900 4222338.2990 4287614.8490 3033395.1950 3151150.6330 3871775.3150 3399350.5930 9090535.1390 10735054.1300 11183578.6100 10457342.7300 13239535.8400 7887685.0420 10823105.7200 12856045.3800 11116163.5100 11108122.1200 10532051.2200 11935613.4000 20639717.4700 21213896.7900 19628519.9500 17965846.4200 19466931.7500 17455495.1400 2908.4711 11523.4266 3047.8451 13706.9621 19263670.3200 21135126.2100 19000437.8300 19975455.1200 19477739.3400 22219359.1200 NADH 335 324858.0230 289990.5117 323804.9197 231166.2644 288221.6812 257479.7425 941518.6083 1377543.3060 1267097.5750 788521.7532 685271.2693 841386.9323 255329.8165 359390.3499 335909.2927 318584.3135 394928.4534 227921.0817 314364.2304 326448.7608 272266.4630 266935.5694 260165.3215 153098.3008 806435.2733 772000.8357 689520.3802 840745.3169 546763.2996 506107.8698 2231896.9270 2163413.8810 1532822.7050 1715181.4320 1393542.9520 1787114.4740 940870.5763 1215701.1930 615733.9180 689119.4062 534118.2266 643273.4177 NADH 408 1113305.5920 910883.8503 1020193.1910 895395.4796 955508.8888 863715.0818 3290424.0700 4752694.6850 4174186.5810 2685994.9050 2164240.9130 2861557.1300 865477.1667 1187104.3440 1146947.1110 1041172.4720 1294349.5920 724320.5400 1070353.5020 1196065.1630 948523.2666 946044.2297 904898.7582 511799.4610 2771600.9790 2491501.7010 2274026.1170 2727186.6820 1846344.7450 1772651.0420 7372759.0020 6770292.6590 4940206.5800 5525909.9750 4464921.8040 5702009.4180 311.1796 343.2817 476.0131 247.2272 3022658.2170 3817699.5340 1954713.5760 2112450.0320 1759728.3100 2198097.9500 NADPH 328 80247.8679 66062.1646 67784.4265 62709.1516 63434.4293 60202.1529 150718.7276 134952.1191 67547.8363 126227.8872 133484.0885 128218.8170 26007.9676 28731.3326 21602.3199 20640.6074 24609.1071 20604.1963 88590.6111 91102.5673 88817.2096 69515.5970 90525.6076 44615.0437 40521.8491 39424.3705 44134.3250 39021.3383 26662.8824 30416.2045 63660.8608 75025.1065 101003.3362 62923.8426 87939.4768 30068.3263 94918.3611 101304.2540 93020.4231 109487.7299 81593.3417 96286.3136 NADPH 408 367827.9590 310306.6040 289841.5450 289055.1830 275522.1888 260032.6343 684954.0785 625122.7996 299992.5453 581911.2702 602324.5186 602490.6584 116295.6329 136308.6809 103479.8787 86113.4821 114647.8939 75139.7977 371018.8535 443201.9778 391048.3049 330714.3299 416540.5739 206564.0810 189787.5838 168341.0994 190497.0289 190817.5490 113297.5164 159169.5371 271528.3319 321303.1651 461538.4864 303831.5063 430479.1783 139688.1728 188.7234 207.7848 43.7435 399.1760 394105.2259 448415.6250 426875.9265 467886.1469 377225.7592 436625.3121 Octanoyl-CoA 79 11420.8809 2356.8893 2468.7557 2457.7661 6983.0179 2472.6834 2988.7577 3745.4697 5427.5812 14159.7926 9264.5323 8349.5313 1132.4547 3958.9043 6708.7692 3076.0785 1061.8883 1713.7859 3931.9867 7306.7089 758.2563 8020.0852 5031.4545 540.3146 2993.4913 7594.9212 4256.8946 4154.1643 2350.4952 6354.5751 5188.5653 6265.6191 1617.0861 1056.7576 4436.7853 2273.8053 336.4414 927.7614 114.2798 254.7215 7470.9903 6350.5118 8391.3972 8382.9201 12768.4373 19216.2749 Oleoyl-CoA (18:1) 79 12253.7199 14523.0015 54480.9035 50115.8691 34196.1484 25748.7360 12379.0054 14382.6059 24312.3545 22226.8191 16849.8832 20421.1304 18465.7454 10507.3882 26944.7564 19887.8005 33096.6902 16828.9186 29593.7962 20770.9710 64579.3697 65073.0373 29041.5271 19523.0974 5260.9544 5033.4985 11884.6570 8781.9481 3880.1700 5018.1806 81982.4902 53154.3088 99606.6619 111516.8291 46029.3536 87470.2562 117.2437 448.2902 111.7691 488.8829 18259.7605 24924.8242 45608.8957 73563.0169 39854.9862 43114.0550 O-Phospho-L-serine 79 229067.0957 240349.0785 198013.0417 216861.2551 205717.7273 193425.0367 220799.0399 208808.1753 249224.3071 291945.2098 250802.3538 258862.2864 208968.9601 187006.7676 156139.3762 168132.6243 161538.1272 2060.6752 16194.6365 18878.1948 13971.1688 13845.3981 18917.9349 12609.9456 63744.8936 57580.8844 63244.6707 49663.1781 62568.8982 68477.1393 2090.5394 2359.6644 1835.3391 3998.5505 5006.6672 8059.9225 137.2196 492.5877 80666.9547 86472.2330 81491.9751 90371.0030 74962.5987 99615.1009 O-Phospho-L-serine 97 260030.1207 272577.6540 222769.9791 228151.7894 244210.1803 240545.0708 235092.5797 241034.5724 278681.3443 334436.7504 265904.3730 300070.5576 226545.5574 208346.9915 196848.3352 209328.2835 212521.5111 5192.0342 22806.3676 14857.2248 11941.2647 13317.5517 18530.6080 21658.0831 65264.2578 66406.5696 64662.6030 66448.5535 63823.7291 66803.0223 7006.0446 4122.8680 4056.9222 6354.6785 6715.3094 4012.6383 1062.9667 4260.6387 969.9783 1776.3500 83954.4776 97347.1587 85875.8289 89243.2185 100645.7786 96842.5739 Oxaloacetic 87 33515.5063 6861.3355 10169.6997 32517.2132 15333.3270 8844.6461 7099.6662 28161.7980 42744.0863 2328.7267 13367.5238 27345.6933 2886.2924 1524.1534 2261.8054 14697.1861 811.8471 352.1782 15642.1835 11545.3793 26427.2579 22314.1526 9247.2702 13932.1536 18831.2215 2311.3127 6759.9011 7470.8043 1768.1822 10264.7329 13221.4702 13776.4214 11879.6025 9706.1566 1258.6811 41498.8331 1576.1362 1134.9249 4086.3141 3294.0815 5990.4543 1306.5794 752.4749 33443.9967 3798.6066 170.0890 Palmitic PAR 4489590.8450 3933403.7900 8272886.5380 7891728.7180 5142349.2940 4774068.0660 2357772.2740 3333232.3740 7548210.9110 9744328.7790 7226296.5560 3106688.9030 4407990.1140 13206240.9000 5990178.8290 7716210.4220 9150797.2290 11812069.1400 4340423.3130 4105641.0740 5757306.1800 5533478.0120 4066281.9600 6697566.2120 2497100.0200 5682896.4270 4444705.5620 8207660.9160 6238815.2750 5823930.8410 5596099.8750 4398249.0420 5800864.8720 5480675.6370 5417368.9410 3906951.1860 315477.5142 382390.1832 469749.7786 467540.5824 5747724.8620 3388518.2720 5192395.1600 4559767.0220 3654275.0770 3744390.9050 Palmitoleic PAR 966556.5739 899299.5609 708870.2281 1008704.5690 1237724.2280 1095590.0960 494168.4119 503874.3498 1233309.6660 776247.5041 747620.2761 403287.2095 428605.4693 472979.1078 518384.5802 710514.4431 811884.0287 544423.0544 778610.3283 1964482.6050 1476951.8540 1661402.0970 631118.7889 1216316.5080 267370.7204 413759.5109 601857.1464 534366.6314 532943.0034 343264.1873 1398327.4280 667535.3195 1305343.7080 1158834.6070 830025.4731 1286560.7400 10588.5058 37404.5913 60708.4860 63135.8616 740782.9599 438579.8458 903156.7923 874246.1274 748881.0740 948243.1888 Palmitoleyl-CoA (16:1) 79 4066.3058 3977.8880 13121.3067 6557.7576 3606.2580 3973.0306 3358.9965 1373.6531 5513.7467 4943.4276 1676.0555 2523.5938 2322.8086 4020.2180 5030.8891 3977.2026 6735.1022 4391.9212 5407.2522 2943.4726 28760.6773 22312.7752 4732.0227 3967.0355 1370.1567 1725.1888 2558.1110 3455.7707 1212.5985 1605.2376 18016.8483 11678.9753 40827.1703 37910.5943 12947.7352 19410.5863 223.1995 238.0096 448.2661 590.4808 2003.8023 1405.3959 9583.8290 14429.2115 4617.6072 5564.6248 Palmitoyl-CoA (16:0) 79 4958.1448 6150.1756 36408.6005 26205.6561 8121.9911 7168.0236 4938.4788 4032.2186 45563.4358 54571.8134 4661.7978 8972.1979 6145.3442 4311.2671 7792.8440 9435.1045 9765.6595 5792.7622 3888.1030 1605.1634 47969.2623 32940.3418 5584.8319 3494.8920 2973.2781 2164.1307 11435.1580 7580.5442 2015.3756 4571.4688 11441.3972 10781.9147 59653.9813 71929.8735 17595.3156 25021.5681 118.4797 593.2367 219.3363 970.1993 3567.7605 1723.6629 13652.2891 25177.2062 2765.3107 4224.0097 Pemetrexed 297 1069.5342 215.3342 214.9903 839.6495 2538.5127 1239.8884 858.4326 253.6222 196.9564 449.4867 216.3488 565.8704 1060.2104 2718.0748 1882.1361 219.7629 3192.4394 1254.8120 213.8343 836.2652 848.4260 1928.7327 1630.6552 1335.5358 1023.0708 1033.8437 504.9099 1282.4785 1735.3263 221.4736 226.9091 593.9016 440.1062 1253.5705 2963.1926 566.4617 605.1247 482.6589 213.4408 623.6106 862.3253 222.7116 1272.2198 Pemetrexed 321 419.2197 439.0889 226.9489 216.7901 347.5544 177.0994 Penicillin G 289 1205969.7560 904882.0606 2503571.8900 1139403.8880 1107382.4950 542388.9580 3223413.3640 2482291.4560 5400384.1930 1922019.7970 1294106.8750 1677129.6720 747458.8622 2049329.1700 1531586.6280 979650.2280 1481192.9110 600972.2934 1902931.2480 1181487.3670 1816254.7820 2884014.5500 1175115.7550 679068.2151 2219219.8370 1882719.4690 2032984.4570 2732922.0260 1834485.7560 1229414.6250 7667277.1180 8472572.4950 9544445.0590 7479072.8690 4177908.0770 6811842.5530 7825.3568 11040.3093 2262.4697 6824.9023 1244500.7450 936378.1760 1239405.2850 735712.5869 801698.8123 1027680.2580 Phenol Red 195 76257.2790 21041.4157 166663.6402 73484.1275 26882.4287 20342.6561 79526.4421 44314.8299 216549.9723 59427.7898 23696.8475 35408.4584 8020.1405 15699.6706 43129.7417 24574.5568 91739.4620 4740.7741 100295.4304 65032.3802 33035.0593 94250.2607 26603.4932 18603.4885 77508.8358 17801.8824 63589.1675 58211.4026 40689.5865 36992.8266 222189.8149 184132.6876 676687.6907 477622.9913 128864.2824 516444.2297 13336244.3700 12353842.2400 13772.7310 23319.6270 17133.9050 56971.4148 23784.2659 24323.6037 Phenol Red 93 139631.2572 98876.3373 295500.0531 115293.9676 125179.9450 85285.6502 357634.2048 273244.5596 771259.7372 274607.1581 145004.2690 198091.5632 100771.6631 268105.8160 183919.3835 105247.1883 172216.0782 59474.9090 240330.3519 127912.4968 200372.0701 367238.1134 239591.9381 101718.1744 248024.2239 246424.7535 241892.1420 345824.4794 224280.2415 169207.1547 825510.8985 954703.3522 1254672.4090 939081.7467 627241.9232 1048963.5170 319.9343 394.9703 19595278.0700 20110542.9200 145218.7193 137781.9328 165917.5121 102133.6468 119237.6397 114394.2014 Phenylalanine 147 2547480.8910 2514910.1070 3247329.3230 2518507.6410 2544735.8430 2367796.4880 8765024.9820 8155560.2400 12991003.9800 11494303.5700 12074792.0700 12501581.2400 3679994.0560 4166410.5320 3241766.7250 2991860.7750 3635661.7950 2769876.3690 3707013.0900 4997668.1280 5125025.5880 5623652.0960 4565219.6780 2698629.3210 2607349.3680 2637961.3640 2678805.6850 2849798.9680 2614958.2340 2567790.8130 5352504.3800 5380734.6550 6532482.1710 6404596.1830 5611389.3250 6694808.6630 680.9859 1076.7634 19461398.3900 20197262.0500 2936869.2740 3567182.8810 3154014.2070 3197118.8260 3050266.3560 3399648.4290 Phenylalanine 72 1133197.8680 1133431.3590 1409316.1030 1129095.3670 1106559.9200 1138276.2770 3823560.7460 3592072.6900 5734800.0100 5157004.6000 5378117.1020 5434952.9610 1666655.1620 1815199.3140 1418384.6310 1370286.5100 1626793.9670 1269077.9660 1761302.6200 2210993.9230 2322227.0320 2505150.0150 2066749.6260 1200939.7030 1188666.4770 1218084.2590 1236427.2180 1244447.2880 1119590.0970 1141287.8060 2349351.7010 2414762.3810 2938788.6350 2823149.0850 2494056.5610 2959082.6440 721.3012 8683680.4430 9314798.9460 1332307.3470 1657035.6470 1498453.6410 1383804.8130 1399451.2470 1604314.3950 Propionic PAR 37355.0512 12154.9165 4012.9565 20236.9035 279054.8585 543224.3274 7522.0040 61833.0130 96655.9270 11266.9890 63698.0891 13837.4055 29469.5085 30493.3955 282841.8824 283725.2721 92944.4705 27306.6465 17190.0780 8560.2960 20159.7145 39693.4195 1024868.3200 180873.2180 37956.1100 297527.8870 45096.3010 36525.2660 764571.4526 23059.8520 2722082.4830 331809.9363 23818.7060 78584.5380 10398.1820 28176.3325 Propionyl-CoA 408 7927.2105 17162.9804 12022.3134 8253.8312 17271.9391 18094.4846 8521.1317 8704.4226 4019.8964 5885.7946 5103.1109 4639.7011 3972.4314 1792.5729 2595.1258 675.2232 4213.1117 1139.9294 4333.4417 6938.5636 6603.3559 5128.3031 18254.3945 8999.4665 5055.0167 6079.3797 8972.6885 5712.5397 2998.7243 5773.9498 29419.7182 33553.6770 30294.2861 33295.5834 52110.7161 45852.2505 485.8567 77.8784 432.0445 584.6895 4586.0300 5112.1414 3323.8450 6126.4651 7389.4086 10833.2277 Pyroglutamic 82 2121038.2880 1984185.2260 2746992.0440 2205705.4340 2197801.9250 1996850.8550 4761517.6760 4231093.9730 5958955.7880 4471530.4350 3910012.6920 4016414.2020 1444158.2680 2023206.9960 1824131.8440 1572506.8780 1972498.3390 1370122.5600 3412135.4080 3667637.0420 3983473.7390 4875724.2720 3538068.5690 2334962.4150 3374001.7520 3361662.9220 3922249.9510 4315225.4300 3468862.3390 3205375.5060 9189062.2030 9091661.0730 9431504.6300 8788758.3010 7227909.2370 9096350.1020 2784.6556 2285.1059 4040443.0420 4510006.5160 2983313.9580 3179350.3460 3423200.8450 2774414.9830 2792724.4470 3249888.0920 Pyruvic 32 518819.3174 537272.9320 615045.8308 480771.4175 386004.0292 308816.8130 1777084.1600 1418292.5160 1810230.0340 1209152.8260 858757.4823 1003288.2570 147699.2894 194650.3845 132816.1990 91191.6530 116130.7085 88836.6985 867145.6445 955715.0977 922942.5071 1214468.3230 599766.1830 391797.0045 421522.0199 315122.2827 525914.6510 500066.3540 275314.5581 327150.3405 2082800.9340 2595824.7940 2256047.5700 2036048.1230 1403565.9980 2008070.9270 19064.5920 25483.3885 4602057.6090 4587013.6390 252052.9970 346663.1489 496879.4209 433744.9677 369590.9415 371777.3778 Riboflavin 243 1071.5802 1891.2002 942.4905 1022.7014 1625.2332 1211.1527 1619.2113 2276.7464 3035.3638 1603.0464 1611.5790 1606.8247 983.1133 543.9788 820.3071 1665.4217 670.9776 1522.9620 1329.0440 1209.9719 1191.5897 2101.0963 3251.4790 1207.2767 1064.0798 933.1520 930.7291 2152.0684 1083.3578 935.6035 5011.7180 7871.5937 6365.6667 2772.8156 5247.3261 4400.7141 660.8090 796.3701 13480.8995 9790.4523 1871.4606 935.8831 803.3425 671.1408 1193.9854 1066.9438 Sorbitol 71 1160101.9920 979289.8077 360886.0864 380499.8357 438923.0093 553741.8328 572817.9287 502545.4713 399784.5201 375847.8341 423048.7723 384876.1245 3808503.3110 3510592.0480 2202367.6540 2210867.6890 2565063.7850 2226682.5730 111106.2111 187260.3600 109378.8426 187296.6759 134593.9464 170210.7362 2509609.5270 3024177.1070 1260336.1310 1168154.6030 1321680.4570 1453226.1590 6840247.0140 7412247.2260 4013839.3190 4127646.5750 5255762.2590 5111640.0620 1575.0811 1775.5093 337004.5297 316970.6470 3910591.8540 5190628.9570 1222631.8590 1272669.0350 1266255.0120 1212798.0190 Stearic PAR 273229.6063 251603.0220 325151.0102 460969.7548 501863.7581 261116.6999 164457.4465 219144.0493 438243.5055 295681.2547 294702.2684 132972.1007 339051.2430 428102.8310 255602.3472 396367.3621 529228.5625 434550.3519 135984.2633 458300.1254 91071.0566 297900.2312 171818.7054 268950.7297 150839.3201 164517.5554 230790.7106 451966.5111 316269.9174 208553.1442 443417.2563 170027.4375 300201.9946 360493.5800 206525.9819 209549.5012 10422.3195 22327.2844 36269.0561 40381.9036 159566.8151 232979.7318 158316.8504 265689.9056 274950.9715 227872.1774 Succinic 73 598523.4425 18504.4725 12865637.9400 12751922.0500 18517325.9500 17937111.0600 3937401.6200 4350780.0830 23547658.0300 24162675.8600 37745894.1400 38361285.3600 203264.0796 4039.3490 908932.8800 947316.5504 1316375.6250 3917.3615 3027455.5520 2816402.3260 33218678.9400 29767295.3300 61465807.4500 38602979.7200 833849.5956 784643.5298 13267869.8500 12908065.6400 16728189.2700 18628467.2900 1519218.2750 1744423.8950 41186905.6600 41942521.0900 49957956.7100 49741606.7300 15248.1651 23276.3384 10735.9309 21231.5754 337002.8993 315182.7057 5356476.1940 5193031.3540 5506690.0760 6113572.8650 Succinic 99 788.0114 3396.0324 1480815.9340 1486444.5820 2146848.5040 2005631.5520 439920.0628 524370.3518 2761791.0400 2755805.1730 4438883.8260 4388026.2760 8992.2083 8566.6832 126434.1414 125139.4986 148817.6670 130805.8171 338182.6912 331016.2286 3837721.6800 3416497.4590 7316382.3950 4485796.0830 96311.5361 103361.9218 1546482.2830 1472023.1810 1938715.0360 2150419.0520 184530.0463 202597.0917 4804082.5280 4854394.8170 5908229.2410 5886734.4040 1769.6606 10320.8334 6937.8811 2292.3473 56769.0228 7134.3230 652256.6712 603129.7093 670989.1938 756895.4614 Succinyl-CoA 408 4952.2909 3789.2640 4178.9177 3347.1127 2864.3344 4473.5288 4757.3129 3932.2173 1579.5154 3648.2010 5247.1436 6226.3717 382.3640 326.0274 1475.8935 482.0149 836.2073 410.5138 13528.5500 12717.1082 9863.6252 9464.8578 22545.3051 12951.4454 2558.8377 2658.7229 3149.1845 4224.0619 1915.0829 2489.5588 63886.9432 62606.7417 44109.8575 44462.0605 59664.9332 61221.5552 129.9938 143.5638 138.4049 293.4688 4717.6958 3109.4928 634.4339 1193.1607 3408.1885 2712.2312 Taurine 80 47343659.0500 48336812.6300 55050642.2700 50386365.9500 50866426.8200 52202061.4700 54627177.8500 54030891.4300 44588015.1800 46157779.4800 45201304.6900 43537927.3600 16927066.4300 15873624.7300 14852584.6900 16627846.6000 16699611.1300 16338047.7300 95066238.5400 113497964.9000 105450055.6000 101906689.6000 112609566.2000 78634321.3700 84429471.6500 97829801.0000 102326418.0000 99903061.7900 89981183.9700 104718229.9000 83038871.0500 86877322.9900 96741101.5400 93485770.6100 96437257.7700 93384735.3700 2018.7733 3451.1019 238013.5226 59315.8331 116219586.5000 135249600.3000 129620420.4000 134187499.4000 129867783.7000 142844573.8000 Trehalose 59 19485.2965 12640.7272 16783.3590 12387.7720 221211.6648 14978.8418 16975.6927 28829.3491 32210.3774 27041.2713 36028.0504 34196.1173 15316.4742 10321.5131 34232.6548 8689.2905 17316.5067 24062.6056 16075.7594 8053.7777 14990.1228 12038.8079 4198.6427 7026.3951 26339.5145 15094.9512 33509.8207 39831.5011 25646.6545 13719.6230 22081.3049 14423.9544 38807.9975 27851.6330 43539.5013 24601.5053 2051.2561 2196.5570 76804.6356 59836.8727 9657.1554 19100.1894 27515.3932 13275.6191 15304.2356 10737.5357 Uric 124 127189.3359 143803.3238 100678.7996 112585.0948 108740.1887 132476.0784 1036363.8200 1082548.5680 1230040.5030 1523581.6200 1997549.8530 1631686.4870 54540.3788 41293.5583 24214.2492 33438.0804 40505.5507 57176.8486 59587.0600 96943.9149 61135.6209 150655.9649 113670.2882 50733.8090 143182.8394 140438.8969 124327.8962 118700.7495 92532.9631 116073.5431 295147.6762 383694.6639 266603.4679 267499.6056 288470.8681 446450.6082 528.8967 2290.1032 7536.7821 14182.3242 162456.5957 171731.2722 164753.0158 109171.2291 132624.2024 142025.8633 Uric 96 51185.0782 55808.0281 32368.2273 44161.9957 41396.0895 50890.6617 446773.9565 421082.0426 505871.8022 611352.2944 744513.1428 699782.9078 17777.5477 13348.3175 7564.6300 10344.2695 12769.1500 19879.8637 19671.6782 34294.2943 17419.4169 56067.4264 38134.5140 23020.0718 51718.1004 56474.1097 45434.1124 37848.6306 34109.5609 50085.8007 108995.5911 140683.4098 112009.1865 104363.8691 104208.8516 173704.6762 1574.0251 92.8325 1319.4695 59363.6119 66920.8766 54346.2185 41452.5117 55069.9648 54972.4455 Uridine 111 462560.0554 407292.3243 340932.7694 312729.7829 328750.0749 327242.0210 118840.3483 116614.6221 276441.2102 132628.7129 194893.9522 229641.8854 45461.1509 53212.3197 58912.6831 58437.0933 62127.8787 95772.6392 35446.1014 41669.5358 61093.8229 96106.1918 53610.2313 34415.0504 325638.2262 248307.2366 166817.8092 194575.3906 309662.8578 252328.3681 98477.6192 93905.4400 141087.5072 126227.8945 91093.3519 127508.0241 578.1714 2187.8278 552.1144 326.8944 73552.8373 70085.6526 67139.4548 81220.6638 97278.7524 102908.8606 Xanthine 108 3271753.6320 3430871.5350 3589809.4970 3336131.5500 3513273.2570 3524068.5700 1619990.0580 1533077.9210 1719839.5930 1548256.5640 1678616.8410 1699429.4910 3900045.9600 4114797.7470 3838539.4320 3660933.3990 4001580.8090 177424.1457 521943.5177 600628.9046 527707.3638 715137.9763 536116.9171 542740.7268 879065.6150 785838.8954 721499.5472 744005.3616 816922.3900 783302.5574 918284.9469 986840.9489 1710378.4700 1336613.3670 1020534.0390 1516891.1730 1838.3249 2099.4051 6610.9637 4811.7865 861014.9058 1072430.5750 798654.0367 868679.8193 949846.7176 928687.8012 Xanthosine 151 2072459.4870 1980435.7450 2128278.6460 1965752.8810 2056381.8100 1977635.6480 1610733.1080 1565001.8280 1665145.6450 1705662.1930 1755503.9320 1632702.6910 2746259.7700 2473204.7980 1912682.8460 2454488.0640 2451442.2890 47379.2964 157292.5782 182455.4425 140163.5152 144810.3593 117542.1385 100873.8916 954862.1920 943403.5539 838348.7129 862080.0114 871264.7652 992246.6838 190053.2863 186346.5652 229897.0112 192251.5255 202284.1617 233731.6768 861.6632 1082.0778 1506.1662 1304.2743 1172347.0610 1086546.2250 1037235.8280 1129630.7740 1217159.3000 1211045.1190 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-Hydroxybutyric 17 11266 C05984 2.42 2-Hydroxybutyric 57 2.48 3-Hydroxybutyric 17 441 C01089 2.95 3-Hydroxybutyric 59 441 C01089 2.92 aCD 101 444913 D08846 aCD 161 444913 D08846 7.27 Acetic PAR 176 C00033 3.35 Acetyl-CoA 408 444493 C00024 5.57 Acetyl-CoA 461 444493 C00024 5.57 Acetyl-CoA 79 444493 C00024 5.57 Alanine NEG PAR 5950 C00041 6.32 Arginine 131 6322 C00062 12.96 Arginine 156 6322 C00062 12.96 Ascorbic 157 54670067 C00072 6.58 Ascorbic 79 54670067 C00072 7.34 Asparagine 113 6267 C00152 6.72 Aspartic 115 5960 C0004 6.65 Aspartic 88 5960 C0004 6.64 Butyric PAR 264 C00246 2.57 Butyryl-CoA 408 122283 C00136 4.63 Butyryl-CoA 79 122283 C00136 4.67 C75 209 4248455 1.46 Cholic 343 221493 C00695 1.59 Citraconic 85 643798 C02226 2.66 Citric 111 311 C00158 8.86 Citric 173 311 C00158 8.99 Citrulline 131 9750 C00327 7.06 Coenzyme A 408 87642 C00010 6.35 Coenzyme A 79 87642 C00010 6.35 Cysteine PAR 5862 C00097 6.23 Cystine 120 67678 C00491 7.23 Cystine 74 67678 C00491 7.23 FAD 408 643975 C00016 4.77 FAD 79 643975 C00016 4.76 Folic 311 135398658 C00504 7.79 Formic PAR 284 C00058 3.72 Formyl-CoA 408 3082032 C00798 6.22 Formyl-CoA 79 3082032 C00798 6.21 Fructose-1,6-bisphosphate 177 10267 C05378 6.96 Fructose-1,6-bisphosphate 97 10267 C05378 6.95 Fumaric 71 444972 C00122 7.48 Glucose 59 5793 C00031 6.27 Glucose 6-phosphate 139 5958 C00092 7.94 Glucose 6-phosphate 97 5958 C00092 7.94 Glucose 71 5793 C00031 6.26 Glutamic acid 102 33032 C00025 6.36 Glutamic acid 128 33032 C00025 6.37 Glycerol 2-phosphate 127 2526 C02979 6.53 Glycerol 2-phosphate 79 2526 C02979 6.75 GSSG 179 65359 C00127 8.17 GSSG 306 65359 C00127 8.17 HEPES 107 23831 3.81 HEPES 80 23831 3.76 HMG-CoA 408 445127 C00356 7.22 HMG-CoA 426 445127 C00356 7.23 Ketoglutaric 101 51 C00026 7.15 Ketoglutaric 57 51 C00026 7.15 Lactic 71 612 C01432 3.05 Lactic 87 612 C01432 3.05 Lauroyl-CoA 408 165436 C01832 2.82 Maleic 27 444266 C01384 3.23 Maleic 71 444266 C01384 3.24 Malic 115 222656 C00149 7.47 Malic 71 222656 C00149 7.47 Malonic 59 867 C00383 6.89 Malonyl-CoA 408 644066 C00083 7.96 Malonyl-CoA 426 644066 C00083 7.96 Mannitol 89 6251 C00392 5.8 Mannose 59 18950 C00159 6.24 Mannose 95 18950 C00159 5.79 Methylcrotonyl-CoA 408 6443760 C03345 6.11 Methylcrotonyl-CoA 79 6443760 C03345 6.12 Methylmalonic 55 487 C02170 6.13 Methylmalonic 73 487 C02170 6.13 myo-Inositol 161 892 C00137 7.6 Myristic PAR 11005 C06424 1.39 Myristoyl-CoA 408 11966124 C02593 2.81 NAD+ 273 5892 C00006 6.1 NAD+ 540 5892 C00006 6.1 NADH 335 439153 C00004 5.95 NADH 408 439153 C00004 5.95 NADPH 328 5884 C00005 8.38 NADPH 408 5884 C00005 8.38 Octanoyl-CoA 79 445344 C01944 7.2 Oleoyl-CoA (18:1) 79 5497111 C00510 2.81 O-Phospho-L-serine 79 68841 C01005 7.78 O-Phospho-L-serine 97 68841 C01005 7.78 Oxaloacetic 87 970 C00036 7.98 Palmitic PAR 985 C00249 1.38 Palmitoleic PAR 445638 C08362 1.39 Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.81 Palmitoyl-CoA (16:0) 79 644109 C00154 2.81 Pemetrexed 297 135410875 D07472 5.75 Pemetrexed 321 135410875 D07472 5.82 Penicillin G 289 5904 C05551 2.77 Phenol Red 195 4766 C12600 1.67 Phenol Red 93 4766 C12600 1.66 Phenylalanine 147 6140 C00079 3.84 Phenylalanine 72 6140 C00079 3.84 Propionic PAR 1032 C00163 3.04 Propionyl-CoA 408 92753 C00100 5.08 Pyroglutamic 82 7405 C01879 3.6 Pyruvic 32 1060 C00022 2.77 Riboflavin 243 493570 C00255 3.06 Sorbitol 71 5780 C00794 5.8 Stearic PAR 5281 C01530 1.38 Succinic 73 1110 C00042 6.87 Succinic 99 1110 C00042 6.87 Succinyl-CoA 408 92133 C00091 7.6 Taurine 80 1123 C00245 6.45 Trehalose 59 7427 C01083 7.1 Uric 124 1175 C00366 5.24 Uric 96 1175 C00366 5.24 Uridine 111 6029 C00299 3.73 Xanthine 108 1188 C00385 4.32 Xanthosine 151 64959 C01762 5.01 METABOLITES_END #END