#METABOLOMICS WORKBENCH dmukha_20240821_165513 DATATRACK_ID:5143 STUDY_ID:ST003433 ANALYSIS_ID:AN005639 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 Intracellular and medium metabolomics of BT-474 cells treated with ST:STUDY_TITLE dimethylmalonate, Fasnall, and GSK2194069 ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with dimethylmalonate, Fasnall, ST:STUDY_SUMMARY and GSK2194069 for 24 h. 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:AGE_OR_AGE_RANGE 60 SU:GENDER Female SU:CELL_STRAIN_DETAILS BT-474, breast cancer cell line #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 10 Fasnall 1 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 18 Fasnall 1 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 26 Fasnall 1 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 33 Fasnall 1 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM GSK 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 36 Fasnall 1 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM GSK 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 39 Fasnall 1 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM GSK 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 14 Fasnall 1 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 22 Fasnall 1 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 30 Fasnall 1 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 1 uM DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 12 Fasnall 40 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 20 Fasnall 40 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 28 Fasnall 40 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 35 Fasnall 40 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM GSK 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 38 Fasnall 40 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM GSK 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 41 Fasnall 40 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM GSK 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 16 Fasnall 40 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 24 Fasnall 40 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 32 Fasnall 40 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 40 uM DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 13 Fasnall 0 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 21 Fasnall 0 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 29 Fasnall 0 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 11 Fasnall 5 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 19 Fasnall 5 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 27 Fasnall 5 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 34 Fasnall 5 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM GSK 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 37 Fasnall 5 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM GSK 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 40 Fasnall 5 uM GSK 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM GSK 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 15 Fasnall 5 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 5 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 23 Fasnall 5 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 5 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 31 Fasnall 5 uM DMM 5 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 5 uM DMM 5 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 09 Fasnall 0 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 0 mM cells.mzML SUBJECT_SAMPLE_FACTORS - 17 Fasnall 0 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 0 mM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 25 Fasnall 0 uM DMM 0 mM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Fasnall 0 uM DMM 0 mM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Blank.mzML SUBJECT_SAMPLE_FACTORS - 43 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 03 RPMI bottle Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle.mzML SUBJECT_SAMPLE_FACTORS - 04 RPMI bottle D2O Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle D2O.mzML SUBJECT_SAMPLE_FACTORS - 05 RPMI bottle Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle (2).mzML SUBJECT_SAMPLE_FACTORS - 06 RPMI bottle D2O Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle D2O (2).mzML SUBJECT_SAMPLE_FACTORS - 07 RPMI bottle Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle (3).mzML SUBJECT_SAMPLE_FACTORS - 08 RPMI bottle D2O Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-RPMI bottle D2O (3).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-DMEM_F12.mzML SUBJECT_SAMPLE_FACTORS - 42 DMEM/F12 Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230506 Dima DMM Fasnall GSK D2O.wiff; RAW_FILE_NAME(Raw File Name 1)=20230506 Dima DMM Fasnall GSK D2O-DMEM_F12 (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 dimethylmalonate (DMM) for 24 h. TR:TREATMENT_COMPOUND Dimethylmalonate (DMM), Fasnall, 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 05/06/2023 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 10 Fasnall 1 uM DMM 0 mM cells 18 Fasnall 1 uM DMM 0 mM cells 26 Fasnall 1 uM DMM 0 mM cells 33 Fasnall 1 uM GSK 1 uM cells 36 Fasnall 1 uM GSK 1 uM cells 39 Fasnall 1 uM GSK 1 uM cells 14 Fasnall 1 uM DMM 5 mM cells 22 Fasnall 1 uM DMM 5 mM cells 30 Fasnall 1 uM DMM 5 mM cells 12 Fasnall 40 uM DMM 0 mM cells 20 Fasnall 40 uM DMM 0 mM cells 28 Fasnall 40 uM DMM 0 mM cells 35 Fasnall 40 uM GSK 1 uM cells 38 Fasnall 40 uM GSK 1 uM cells 41 Fasnall 40 uM GSK 1 uM cells 16 Fasnall 40 uM DMM 5 mM cells 24 Fasnall 40 uM DMM 5 mM cells 32 Fasnall 40 uM DMM 5 mM cells 13 Fasnall 0 uM DMM 5 mM cells 21 Fasnall 0 uM DMM 5 mM cells 29 Fasnall 0 uM DMM 5 mM cells 11 Fasnall 5 uM DMM 0 mM cells 19 Fasnall 5 uM DMM 0 mM cells 27 Fasnall 5 uM DMM 0 mM cells 34 Fasnall 5 uM GSK 1 uM cells 37 Fasnall 5 uM GSK 1 uM cells 40 Fasnall 5 uM GSK 1 uM cells 15 Fasnall 5 uM DMM 5 mM cells 23 Fasnall 5 uM DMM 5 mM cells 31 Fasnall 5 uM DMM 5 mM cells 09 Fasnall 0 uM DMM 0 mM cells 17 Fasnall 0 uM DMM 0 mM cells 25 Fasnall 0 uM DMM 0 mM cells 01 Blank 43 Blank 03 RPMI bottle 04 RPMI bottle D2O 05 RPMI bottle 06 RPMI bottle D2O 07 RPMI bottle 08 RPMI bottle D2O 02 DMEM/F12 42 DMEM/F12 Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 1 uM GSK2194069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall + 5 mM DMM Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA 2-Hydroxybutyric 17 2649.9931 3658.5778 4025.2132 1680.4461 1665.0186 1938.9555 4694.9453 1828.0373 3237.9340 3070.7402 869.6072 3363.9948 2100.0579 1107.0752 1299.3205 3299.7888 1679.7782 743.0019 1222.5271 2214.5635 2136.3416 1464.3739 1681.9880 1535.3977 851.6559 2248.8420 825.5875 3820.9757 4988.2520 6292.0529 3601.2554 1371.8197 1724.5608 294.8000 173.1502 270.0497 458.1678 759.6536 286.8212 675.2379 690.0548 118.1429 459.2022 2-Hydroxybutyric 57 4986.1103 7599.2634 5787.4687 983.8141 1790.8895 2276.6217 9521.8512 6832.3353 2335.7161 2029.1463 155783.6936 14252.2705 6553.3516 3170.9614 2328.9693 2885.3799 748.1361 6278.4266 599.3593 4374.5966 4586.0875 4380.9776 1585.4159 6675.4033 199178.2281 6295.9151 1728.4356 1208.8982 5834.5235 5048.2757 596.6503 67517.9052 3215.5846 2127.9309 492.0870 21961.1341 10628.1874 1655.5187 25394.7310 17210.6325 19252.9334 1039.9807 6597.3587 3-Hydroxybutyric 17 2649.9931 3658.5778 4025.2132 3432.8469 1665.0186 1938.9555 4694.9453 1966.7957 3237.9340 3070.7402 869.6072 3363.9948 2100.0579 1107.0752 1299.3205 3299.7888 1679.7782 277.7218 1222.5271 2214.5635 2136.3416 1464.3739 1681.9880 1535.3977 851.6559 2248.8420 825.5875 3820.9757 4988.2520 6292.0529 3601.2554 1371.8197 1724.5608 294.8000 173.1502 283.5564 458.1678 217.0445 291.2414 675.2379 221.5796 110.2069 325.9726 3-Hydroxybutyric 59 738101.0598 881704.2373 720979.3368 760198.1938 665927.3755 611681.7915 1408354.9390 1340986.7220 1368418.0920 674981.5509 593957.4964 684624.5692 770486.1434 534282.4850 578784.3330 1550644.6890 556680.5772 577961.7977 650426.4703 760927.8624 765863.3038 319828.0087 405408.0404 399835.0164 293505.6135 441295.2778 260618.2589 1951957.1390 2343958.0980 2372558.9360 609562.4068 458934.8848 432514.1070 57763.1655 18916.2465 78282.2002 38000.5344 45818.0457 32297.4623 49685.1707 38174.5002 54284.2968 53331.2684 aCD 101 aCD 161 245.9509 193.1316 734.9890 649.8171 193.0281 862.6268 196.2255 296.5365 393.0587 155.8743 191.5038 389.4376 Acetic PAR 2493896.3850 1565305.9770 1283264.1810 1175484.4190 1389551.8810 1693349.0520 4497156.0110 2207225.9240 1958475.4710 2258730.8460 2058652.3560 2016768.2750 1849187.4160 1980996.0500 1963847.2040 1768284.1890 3267366.7260 2005703.9070 1137964.3330 3155467.4330 4425624.7910 3502236.0700 2691973.8260 2178846.9170 2402421.0450 2552005.5650 2311996.2140 1804325.3760 1588321.5420 2202735.1050 1564938.6840 40062.5719 1876307.1520 10473064.5900 6318487.2330 377111.8564 3796531.0120 3146283.7380 574501.6108 2414190.4960 2080348.1440 7657460.3390 5090554.9300 Acetyl-CoA 408 662182.6831 687862.3097 601454.1482 754763.3772 630419.6481 726190.3964 999060.5605 585774.5130 738083.1979 654428.6113 646926.9141 589562.8349 627386.5367 462330.8109 412081.6949 567151.7677 420876.8561 303807.4090 630771.7856 435060.7946 364773.1458 748843.7904 808382.4344 757875.5402 661432.5662 788777.5703 702057.4183 1101726.8400 1139458.9930 1077440.5590 828218.9096 763483.3251 788739.5260 142.9496 Acetyl-CoA 461 441921.5024 456221.3251 385335.5369 533497.4769 417665.9272 499629.1696 660311.9992 384534.6594 533628.8114 449651.8415 443987.8737 413398.3283 430759.7618 329215.0715 317303.3642 388668.3840 291603.7512 216879.4022 390500.7530 319918.2227 267301.7976 548351.4869 590792.8015 539064.9615 449899.1771 543896.9531 457433.8183 777523.2020 815732.5654 766714.0484 540569.2271 516363.6740 530262.2358 Acetyl-CoA 79 1231364.6620 1152577.8650 1035001.7490 1360161.9260 1094216.6960 1202424.7400 1677577.3930 1034023.2190 1378393.4450 1128084.1250 1109605.5810 1014731.4480 1083838.6780 865068.1481 786483.3534 923763.5953 714408.8731 543435.2093 1028365.8390 807360.0974 659497.7736 1304847.5630 1367639.5230 1405205.2090 1088379.8120 1357388.1640 1181091.1530 1879242.8840 2071285.8620 1791022.6270 1402762.8760 1248575.0210 1305020.2970 1114.0871 391.2769 532.2374 69.2485 341.6350 545.5371 128.2040 70.5863 1241.4966 Alanine NEG PAR 39436180.3200 45535987.6300 39265567.1300 35690917.3600 29848505.2200 30207679.6300 28681489.3900 32488435.4800 26525785.9200 45038091.7500 46208163.1500 43042884.7900 35886765.6100 42355217.2800 39193133.0800 38569561.0200 32344713.4500 30085465.2900 20703953.4300 25110536.4100 22690010.9700 37515015.9500 36603618.2400 33592703.7300 30966142.5200 36964930.4300 34791899.9300 36633606.5700 39545294.9900 41874970.5900 26963787.5400 23132583.6400 23543255.9400 5335.8617 6720.6670 3918875.4810 2942987.1170 4006355.1920 2967204.9820 3868488.8080 3004788.4190 610815.6305 1225722.8880 AMP 193 96545.0981 92118.4222 107596.5572 138224.2641 90907.5979 72505.6882 138888.1412 130196.6150 99160.0315 225517.4767 245382.7998 240763.8179 261755.5900 410396.7999 339571.1180 238546.8759 202535.0805 186464.5767 87596.4269 129503.7004 184886.8283 111261.5388 104609.8460 91609.5420 73598.9680 102816.7749 74006.8565 128121.8499 165592.1710 214080.6931 121325.7813 78946.5446 78786.5637 77.8835 AMP 79 1957994.6690 1753798.7040 2212411.9610 2423261.0980 1695916.5750 1448201.3670 2858006.1160 2585200.5900 2205064.3740 4640653.3590 4901925.8040 4202428.3340 5059334.5350 8654503.2630 6825225.9750 4477114.7480 4179140.1770 3685320.8820 1655776.8010 2589158.1140 3473368.9580 2039856.4500 1956723.7360 1859021.5310 1461433.3720 2431993.0640 1382497.6860 2568574.4810 3086811.4150 4233915.4130 2298540.9200 1727462.7390 1638860.1690 944.3545 2608.1739 1998.0492 1744.5675 914.8047 2121.9966 1141.0093 1610.1534 2321.2492 3521.3425 Arginine 131 30394647.7300 47009192.5800 31328734.1900 34241836.7400 31222073.5400 33718303.6600 63338765.1500 40650807.0800 48744429.2400 111962576.3000 103987582.9000 106227465.0000 95622583.9800 95497097.0600 94704833.2200 101992086.1000 97221239.3100 86612204.0200 35563167.0000 33068557.7400 41251174.1400 53424494.3000 56480339.8200 57815438.4000 52977653.3100 68716722.0700 45659288.7800 71190372.3900 90054334.1200 108076370.9000 27207385.1600 22687971.2600 28083165.4700 86752.2221 116605.2589 59502408.7100 62978722.5000 60480839.5400 61823491.1800 57993105.9500 60416776.9500 44256403.8700 36696759.8700 Arginine 156 1892016.0260 2967105.9760 1963519.2780 2148617.8810 1945554.2570 2123840.3340 4042948.3140 2573378.4140 3110504.9130 7337119.6580 6949710.7570 7006981.9680 6176012.7490 6168948.4240 6212885.1700 6675304.2480 6297147.8160 5640196.2130 2244570.4340 2068864.7080 2572714.4800 3348100.8520 3552988.5350 3642381.6230 3402770.7890 4375695.2030 2894906.5400 4525848.0200 5820003.9790 7100696.1720 1698871.4180 1434709.3550 1753813.6960 5793.4192 6657.7888 3785639.8060 3986861.0810 3860892.7070 3931517.4460 3709017.3790 3812989.0570 2772094.3050 2308271.1930 Ascorbic 157 14505.2889 26572.7971 169850.8647 22940.8357 164245.4024 109953.2011 92581.4756 29648.3925 25866.2490 131070.3038 24111.1342 128526.9911 40170.2324 133994.2820 11184.8772 37353.7848 34408.4637 28642.8616 152023.1173 127041.3274 6500.3856 142890.5266 150916.2174 81180.7098 133789.8692 39891.5314 131968.8387 34648.8981 40392.7946 124443.7287 12979.5598 25478.9051 11778.5505 65413.3463 150742.2379 289477.7042 248583.3880 129663.6348 324010.5345 351012.3536 220083.5690 500227.0023 332550.6346 Ascorbic 79 14054.1064 1445377.5180 9434.4112 35963.7721 10001.2700 684.0199 2211.9350 11158.3067 9343.1466 7077.1011 1900166.5530 705.0481 3819.3948 9914.2153 8211.0903 11199.2334 6517.8152 2213924.0850 4255.6933 4707.6097 1186617.3330 20533.8018 1727574.1510 27129.1752 14131.1577 9981.4460 3732.5222 9265.8073 7692.3890 7468.7429 12596.8002 45388.9587 4155.5501 7707.5306 15349.7674 3813.6979 378.4895 3408.1918 28912.4876 18193.4847 6625.7856 23789.3133 16693.7816 Asparagine 113 7029831.0810 12308635.4900 8338370.6380 8107217.6580 7059126.1420 6578016.4520 15280140.2900 12430939.5200 11546455.0500 17913627.8400 16861330.8600 17885195.8400 14778473.7400 14602702.7700 13629754.9700 16129339.3100 9907346.1470 9459843.8050 13618207.8000 14339844.1900 16159214.8500 9961704.0220 10753585.7100 10778441.8600 9127493.0800 13184146.1800 6645259.7530 14622488.0000 17683937.6900 20645931.8800 13566033.9600 11559667.6400 11932700.1400 3601.8316 4952.3045 7288118.5520 7721916.5510 7282270.0170 7730779.8680 7406636.7210 7579105.7800 1200851.8450 1064133.3880 Aspartic 115 4606472.6420 7307920.9280 4732323.2130 7688097.4360 4414134.0150 4781542.9290 3098899.4190 5646871.5010 3350714.7280 6233867.4800 6732687.6580 5835080.6830 6283615.1100 7393258.2820 7225733.9920 4830038.5750 5330222.1720 3882651.2970 8658724.2460 4910128.3750 4133942.4110 3554967.2080 3999039.7560 3833642.8060 3974327.4250 3846012.5240 5292589.0810 5091664.6560 5441801.4310 4163119.0690 10952554.4700 10441514.9300 10254450.1100 4634446.2190 3235017.8860 4402988.9300 3364601.7620 4528276.4430 3434968.0780 1074708.0750 897894.3350 Aspartic 88 17009295.5300 26909483.3900 17584892.4600 28262360.2300 16284984.2900 17233178.6000 9966963.4380 19492175.3400 11386225.5200 21250941.7700 24142745.3500 19703235.4500 22200351.3700 26709537.8900 26234840.2100 16129401.8900 19178449.8000 13889102.2600 31088545.3200 17236699.7500 13071548.0700 12070907.0600 13765370.3600 13967998.4100 13634731.5600 12517185.4900 19758402.3100 17626429.9100 18265795.4500 13150242.4600 39042869.5000 38428324.1600 36505317.2600 9944.4455 5269.9489 16591520.1200 11416686.7400 15867609.2700 11102951.6200 16306318.7800 12412570.7000 3876317.4150 3266155.9510 Beta-Alanine NEG PAR 39436180.3200 45535987.6300 39265567.1300 35690917.3600 883757.6820 956484.9527 28681489.3900 32488435.4800 26525785.9200 45038091.7500 46208163.1500 43042884.7900 35886765.6100 42355217.2800 39193133.0800 38569561.0200 32344713.4500 30085465.2900 11433338.4800 25110536.4100 22690010.9700 37515015.9500 36603618.2400 33592703.7300 30966142.5200 36964930.4300 34791899.9300 36633606.5700 39545294.9900 41874970.5900 13640272.7000 12694715.3300 12237440.0600 8108.1566 1264.9826 3918875.4810 2942987.1170 4006355.1920 2967204.9820 3868488.8080 3004788.4190 1071260.9310 1225722.8880 Butyric PAR 5335498.0940 4245704.7450 4479633.6540 3031019.7080 3262674.4510 3026002.9920 1656090.6850 3084348.5770 1801750.3300 1702346.5310 1705361.3030 1441202.8010 1731524.6870 1242342.2860 1434156.6830 1154881.4590 33628.2834 877873.6206 2399026.2030 1874901.8030 1826573.4590 4196345.2090 3650218.1550 3235846.1330 2542011.3850 2745555.1700 2531762.2240 2820965.1580 1557400.4640 1551606.3930 3051896.5330 2298608.8140 2629545.3200 344860.6095 110407.3095 73700.3665 92635.4297 169273.6918 88808.1794 64375.8578 165265.9326 1938638.1080 1405598.4850 Butyryl-CoA 408 236595.6843 221495.2805 208603.6593 7983.5789 5777.6971 7838.1239 112724.2440 225327.3677 116968.0483 43442.7533 48017.3686 41775.8399 25254.2012 16870.6180 16768.3704 29849.1991 23647.6996 14420.0167 267402.7192 235294.2562 198124.9617 226134.0216 200957.3871 160586.0902 34127.1884 37293.6483 34160.9927 163010.4121 86377.7605 62910.1493 206906.5053 192955.1457 187850.8819 43.1248 Butyryl-CoA 79 414837.1499 371019.2788 343830.7672 11060.1953 8895.9105 12805.7231 165125.5009 390689.1264 198903.6032 77469.1645 64119.5043 64020.9527 41696.1265 32700.8532 21285.7743 52621.7010 41779.6409 29673.0821 433053.6192 416596.4992 331198.5862 385359.7211 334594.2621 281646.1501 57500.1788 61573.8150 63631.1833 283422.0928 138983.5625 107918.7222 335722.7061 326644.9964 327127.6576 97.7722 167.2605 223.7705 471.4421 365.3590 364.5005 505.9494 340.9179 45.8275 333.3097 C75 209 23080.3119 36725.0175 18656.6427 18729.7945 19286.8600 12647.1250 27520.1113 163882.7552 44004.3296 12518.5603 20598.4798 27556.3993 10148.2093 8181.6010 18973.6214 33656.2426 18408.7797 25016.6086 123191.0715 80028.2438 76111.0560 20392.8971 19629.3890 16674.5482 13082.2759 22532.8565 21596.2603 62144.9235 27233.6980 31115.7279 19312.4916 22375.7768 22656.1433 13630.2632 10539.1336 2561.5871 9385.9772 1747.5619 4684.3547 4265.4844 3000.0146 7799.4285 4029.9425 CDP 858175.5213 839764.4598 659576.6088 1417551.4610 781624.2403 923520.6962 616727.2268 800382.7272 605473.9301 571201.1257 634820.1534 535987.9921 765393.1180 599699.8441 514981.5078 456788.7056 241022.1895 221738.9632 1118640.3440 515667.3792 390858.2724 558865.5495 608223.0283 594476.5227 584323.0020 531525.8154 683147.7509 856209.1493 805601.0732 554814.5346 788887.6419 804250.7554 724563.0377 872.3229 4826.2399 5278.0906 5763.2128 5021.6815 5602.1942 9044.3960 8514.3250 1405.3929 3996.6721 Cholic 343 185.4471 344.3636 610.3733 151.1471 664.0350 422.6902 559.9569 290.2011 386.6415 270.6406 548.0075 194.2189 545.3145 349.9547 238.8627 126.8240 436.4072 544.8646 240.0187 234.6483 470.6703 280.7760 735.2700 274.0562 945.3560 305.1966 541.0401 729.7687 593.2045 292.0521 120.7597 394.5958 609.5505 286.9620 514.6698 685.4431 543.6824 505.3865 876.2575 367.6591 738.6762 691.0933 1076.1378 cis-Aconitic 111 1344156.1380 1776457.5590 1595872.0120 3350055.2830 2506241.7370 2425752.3290 174746.3803 2521659.7040 279052.9558 44858.8508 26228.5509 56939.0567 25889.8511 46747.0186 50266.2884 51066.1635 139762.3042 111838.1822 1299757.8760 756171.2531 746897.5452 230012.3123 107812.6612 79389.3036 192583.5307 113964.0816 229413.6181 132036.7313 69862.6604 76930.4067 1331504.0290 1133733.7470 1203560.1800 866.4719 395.9282 12349.9979 10898.2249 10319.7287 8043.8281 8785.3693 9065.2796 1947.8299 1691.1747 cis-Aconitic 85 575570.0324 847724.4872 693813.3646 1533420.3640 1325394.4050 1226682.9300 76888.1099 1090821.7840 128703.7803 20953.2013 20239.7613 21005.5655 19657.7327 24117.0444 23112.2532 29610.3736 65413.7064 42213.6229 598991.7660 296306.3572 321300.0441 94060.1026 39328.0932 36773.2698 71043.7147 48637.5331 106436.9262 72988.1109 33892.6361 29957.7801 510215.0398 503063.9589 554150.0097 7070.4629 6207.2401 7152.2807 6814.9242 5607.6978 2516.9871 3108.3763 10894.7771 3604.3187 6890.5336 Citraconic 85 22843.9028 33441.7784 7890.7359 432.5786 28378.9977 35971.6347 838235.6739 318929.4695 779192.0965 38854.8108 42770.4210 4741.4757 51898.4849 9862.9726 13184.5406 242189.6827 693631.0142 476812.5514 246940.7145 482863.7185 621158.0219 36471.9385 29221.1798 19345.1375 25332.0941 66779.6779 5910.6198 459991.6010 582219.5983 892516.6790 8750.5336 54172.8459 24666.9271 27220.6432 16914.2517 10104.1838 3674.7154 2391.7359 8977.2013 3113.5727 6833.7124 4381.1868 7095.5248 Citric 173 11575158.7900 7922336.3200 6657978.8080 10067842.1900 10913418.5900 9649390.0800 3392869.3810 9379996.1950 2266816.4370 1577179.6470 1312049.6790 1584459.5030 1220723.9750 1527103.1820 1027388.2040 1972799.5590 2604419.5040 2622375.8590 11394348.5500 8035029.0900 8407488.8690 3961830.0900 2556915.3800 2107584.5390 3195178.0620 2811861.8670 3948136.1710 2387243.6370 2037649.6740 1836226.6160 11756953.0000 10670661.7900 9283145.7030 2216.2600 3337.6690 5365.2249 16661.4925 6572.8335 20017.4740 10340.4040 14405.1094 6453.0430 25469.2860 Citric 87 29649488.6400 46645854.1200 40178163.5200 60136375.9100 53847350.8900 39109242.6100 11822818.4700 53136583.1900 14997974.9000 5247613.5310 4828155.2030 5427721.4730 4001256.4140 5851510.2150 4766100.9650 6606061.0790 9391840.0000 10428965.6200 29959454.7400 27046375.4000 26785138.4400 12655564.3500 8743564.2130 7212896.0280 10384407.7400 10035075.2000 10125401.2900 8427977.8790 7139093.4390 6449991.3260 41264710.3000 27744144.5800 31491534.6300 875.8902 9585.4108 30949.1914 34973.8250 28404.1554 38501.6533 28961.3094 40146.7224 25150.8933 84422.0477 Citric/Isocitric 111 93745385.6000 149980645.2000 130009912.5000 187326883.9000 159061005.1000 159676617.2000 40301997.3600 160533742.2000 48398727.5900 15572223.0400 12087079.4300 17766968.2800 13140942.3100 18877689.8600 16466868.8500 21319464.5000 31443992.8800 34208368.8000 126548862.3000 89552822.8000 89990615.3000 41566012.1600 25541270.5100 22540075.6500 34265852.9000 31096434.4400 39380662.8400 28029610.5700 23772257.9000 22163843.0400 136843976.6000 120305717.9000 125076486.5000 2041.7078 4240.2959 132022.2719 163134.2321 93148.4644 124739.4533 89913.6462 135481.1333 88063.4241 303077.0615 Citrulline 131 132892.9910 198137.0848 157949.5992 186226.7875 163945.9671 163679.5461 310639.1649 195578.5383 236950.9798 483270.2801 485219.7333 465306.1902 385435.7712 445856.5003 392710.8186 373743.4145 282874.1904 239840.4874 162676.0912 179390.2480 180407.7906 218093.9698 274434.1880 233305.0302 236580.2866 286465.8998 233400.6250 323169.7169 392488.7809 410632.2574 155360.9890 158224.9816 151602.0768 1395.1226 1302.9544 37316.7342 33206.2738 39388.1407 36581.9810 44525.7331 45375.3275 8211.5230 9189.8116 Coenzyme A 408 674161.0995 701454.6514 567854.7524 969932.1526 550008.9665 692340.5186 291231.5304 402586.8278 317830.4756 258711.5051 292959.6775 253854.7287 259465.4348 294114.6713 238926.6681 160729.3370 178619.3172 152121.9833 429598.9565 363262.6571 196675.9579 536088.0413 585810.5260 508751.7260 537891.9218 499515.7339 683902.4300 417378.3276 286052.5359 235451.1801 583920.8806 571827.0494 530360.4737 655.7307 169.1950 827.3840 Coenzyme A 79 1225653.2330 1356224.5650 1097658.8380 1835194.0090 1145898.2000 1304542.8030 536252.4124 773642.4261 597849.5002 530626.4516 566747.3621 470601.6780 531975.6091 545416.0655 475990.3946 337107.3045 340440.3958 282853.4406 782059.1514 655135.4472 403339.1025 995007.4696 1095059.8540 958140.2461 1052805.6290 1014648.4970 1382980.3170 810161.6744 590817.8103 468320.4598 1055656.3960 1081437.0450 1051825.2770 373.1750 2783.6125 334.6547 421.2042 607.1862 186.9797 1035.8571 324.4183 101.8967 2079.4009 Cysteine PAR 12188.9878 6806.5079 41639.5215 22641.6524 15339.2878 6823.3647 76149.2818 3770.0142 89892.6396 23128.1622 20492.7642 2712.7905 3861.9953 8437.9625 88777.2542 28317.8943 80214.1396 7656.1732 13998.5851 95795.1125 102558.3182 80708.0875 64549.2491 9816.8607 142033.7271 81580.5958 32455.0811 25571.5946 27450.6547 18438.2322 14654.4089 4482.5871 13369.0093 3198.7113 2535.8854 15960.9115 243479.6245 336011.8008 215105.2630 21089.1787 248928.5630 20250.4397 6858.0191 Cystine 120 294987.1711 521833.9019 270246.9710 121010.6196 180900.7972 137023.0924 1534469.3930 380279.1484 1363409.7130 1808634.6150 1270032.2340 2609090.2450 1219738.2530 1695965.0030 2470263.2290 3569920.4170 3788878.9820 3807502.8050 185048.2806 574085.3404 1930513.4080 1118736.7440 520798.5737 755733.5264 947416.1380 1162116.2400 169517.4128 807958.2241 494139.0127 1676462.5270 135223.2713 67118.3082 214145.5306 2709.8004 6860.0101 18198340.9100 16778805.6900 17303860.8600 16477263.0400 17505647.8000 16666016.7500 3494255.0070 2256052.6710 Cystine 74 80705.5285 154498.0857 66029.4857 21887.5141 60777.3643 39225.4295 403288.8068 98456.6550 382545.1790 489865.2322 341941.0529 703912.4318 325996.4787 451751.5970 700480.6513 991718.7717 988610.6087 977912.0395 56116.4664 171312.3748 540017.6076 282301.3387 138631.2022 184716.3240 252259.0146 304261.4049 50580.9800 224331.2798 148844.0245 435119.1011 34458.0448 27906.1849 56881.2761 1123.4126 2392.7891 4720140.5700 4549974.6340 4747333.0360 4415442.8300 4652887.2510 4384556.6780 917424.6768 642553.7612 dGDP 79 16439172.0300 19363615.8500 17185950.3600 21949634.8100 15791599.2500 16156658.7400 13303562.2500 20580461.5900 14317691.3600 12947913.9400 12685637.7000 12485102.6100 14510081.8100 12456176.5500 11236840.2100 10575622.2800 6963982.3060 5233230.9950 17454649.2900 18358948.3700 14082142.1600 16120236.3100 15355048.2800 14540644.0700 14209883.4100 15387827.1200 14592321.0000 15362078.6700 14275193.7700 11757741.3500 18487735.0800 17835985.1800 16433619.4800 9592.7250 41089.9632 11464.2295 9053.5302 10260.1989 8800.8331 9086.5077 12241.0533 4320.5544 72241.4785 FAD 517 111455.0582 100893.6168 94932.1929 92995.8770 73271.8168 85655.3540 67653.4845 90822.1937 64718.3212 60721.8602 49438.0100 46626.0520 45773.5859 43770.3813 38059.8976 39915.3403 33337.9286 24797.2736 88763.3023 81869.1004 70748.9954 93936.5879 80092.4634 66113.6934 59934.7412 71596.2668 76341.1487 73670.0640 59640.2618 50050.1648 108630.0089 92303.2742 93361.6826 45.1194 FAD 79 1713208.0040 1672733.0030 1556361.9630 1441961.7120 1219112.5530 1316997.4340 1118188.8490 1361548.3700 1029667.9530 842177.0966 809877.3936 732646.1042 734769.6698 722787.1896 613826.3852 582172.0665 514119.9659 382332.3684 1434950.0410 1188136.0400 1131270.4470 1486476.9060 1292524.2620 1156602.6260 1007767.9000 1207878.2530 1207669.2980 1215348.0540 954564.5076 852801.9714 1677108.0680 1502870.7380 1407434.5920 119.6837 575.1747 2123.7539 2092.4612 1556.6923 2597.3152 2007.3391 2135.4674 260.7374 660.8641 FAICAR 79 854785.2870 552572.4734 647179.1838 316408.5638 551799.5539 628910.2590 368148.9200 340087.7556 401325.4359 60755.6780 86178.0855 64145.8874 80186.8514 72291.9872 72638.7494 51004.0561 35520.1846 31941.6999 101214.6547 191560.5064 224398.3790 489349.6731 315103.1754 312984.3861 296703.8086 292127.0004 270755.9007 243250.7794 129043.4968 102395.7476 70804.1987 64317.0376 67412.2406 896.5694 1086.9279 7957.4350 12490.4153 25493.7387 14300.1373 19251.5045 23354.0741 323.2491 11905.9157 Folic 311 119993.7338 224103.8931 130537.4402 155843.8880 117842.4984 134328.8788 108316.7046 152707.5494 111433.0207 113787.6904 109879.5473 140745.0932 171537.0280 145452.9572 183740.0489 185153.3500 217340.9945 145564.0264 149587.3951 92562.2466 140773.3914 137199.8896 99499.9995 96019.1286 139760.4562 126169.1269 127460.0689 176192.4227 101104.4451 124416.2376 104510.6984 82410.4405 108544.8162 131.6652 1373413.6700 1216887.2930 1089628.9160 1268534.4030 1254999.5980 1256785.0810 1717333.3690 1353601.2300 Formic PAR 11426570.4200 3349222.0810 9243524.0880 152957.3489 72195.0388 712901.0165 2217590.6360 6921991.8690 1499841.3990 2540987.3450 2286944.9590 8704079.6440 10515507.0900 6558729.4580 3599167.9880 3390874.8990 595440.5347 3245397.1420 2053058.8720 1810314.3900 2069574.0610 13174447.2000 10984450.5500 2650487.6510 4223282.0780 6431074.3990 10210200.7100 6908419.0610 2139516.1960 1083245.0950 1920097.3720 307176.4595 1388805.8610 1377989.5080 2459353.0880 703351.8869 1050699.2070 599534.6521 256038.5084 1547738.9660 380683.3214 6159596.1670 1274264.7330 Formyl-CoA 408 4904.3747 5131.4439 6037.7536 3323.0219 4670.1317 3191.8198 5689.9650 4533.3944 4177.4509 3765.0984 3877.2462 3056.6256 3128.2260 4666.3840 4140.4483 2945.3382 2307.5529 1890.4304 6530.9318 1955.3746 3846.2000 3983.6332 3748.5978 4168.2770 2046.6556 4116.7634 2664.0893 3648.4988 4439.4359 5195.6467 6464.7587 5408.1786 3269.2190 74.0476 80.1372 89.8050 82.7305 92.0351 167.2270 76.7676 187.1621 Formyl-CoA 79 38293.7891 42163.0011 43609.7994 31205.8039 31652.3306 30169.5257 37906.2123 31226.8519 37209.4973 31589.0485 37137.8000 33082.3699 23903.1718 28425.1913 23306.6117 30402.3428 18587.9066 17566.9459 26603.0893 30364.7775 27376.9273 36437.6970 26814.0353 31532.6478 24674.1503 33593.8314 21332.9006 31972.1733 34795.5012 39837.7546 43598.1960 32920.2786 34581.2757 150.9227 335.1578 589.7901 333.3363 410.6611 515.7096 411.2248 762.6628 1315.2353 Fructose-1_6-bisphosphate 177 200.3240 1095.8400 1776.9536 130.8487 502.8335 36.9289 103.2538 73.6059 865.7932 827.2325 609.0303 712.7063 299.8862 Fructose-1_6-bisphosphate 97 243939.8121 113717.5283 215235.7967 1497.4369 82473.4707 79270.1178 15671.1426 19519.5214 18986.3039 5331.3726 4123.6626 5210.0477 4617.7162 1795.2375 2662.5272 1639.9939 2681.7197 2236.9232 5635.2066 12979.8491 9904.7948 201925.7385 107934.7670 159697.3159 150456.3633 133998.0878 7110.2934 5502.4605 2032.8538 3502.0799 6380.2090 4597.5592 4954.7084 174.7287 1539.3899 667.0495 630.9661 161.8181 416.3167 1112.1150 583.5007 1051.3022 1497.2359 Fumaric 71 3452165.1420 5019036.7540 3843558.9280 3561303.7960 2636024.2910 2308485.0760 288787.5539 2041602.6650 433811.3425 560551.3584 569904.0128 515752.4207 332705.1633 417631.4206 367951.5702 371634.3671 495252.6921 455787.2939 2248717.7600 1266809.9420 1214034.5730 1540065.0550 1233189.0330 1218431.9010 676824.9623 779943.6579 978534.8833 616686.3970 321029.8569 259002.8591 3430098.5140 2897707.4980 2977249.7570 13158.6274 8077.0810 61485.3195 17180.7889 32696.4523 53926.9100 21524.8827 71822.2430 20216.9819 28250.2529 Glucono-1_5-lactone 129 10861.8115 19931.0109 11670.3750 12632.8705 12869.3429 11944.6302 18469.7195 30953.1269 26404.7868 12242.9114 9556.8506 14405.1020 6449.1393 19055.0280 17229.3213 22163.3974 31682.2826 15126.8095 18258.7494 33915.8288 43851.8603 9108.1823 7913.0509 6448.6406 6233.2327 5288.1794 9372.2624 19853.3342 23691.6593 20955.7300 15427.3887 11049.3581 10199.9406 440.7356 454.2240 7419.3405 19182.2641 15266.5683 11601.6408 11217.4327 5731.2318 9376.8147 9896.9945 Glucose 1-phosphate 151 3387.3628 13500.0281 7971.1293 13820.3477 7575.8818 13346.6725 2407.1057 19229.9821 10389.9179 3130.5885 2528.9453 2808.4827 1894.6111 1590.1111 2681.1789 3390.1519 2220.6031 2778.9106 2166.8426 1559.4865 4120.6831 12620.1030 10633.3905 3104.9114 7211.2205 10596.2060 1748.5766 10445.0104 7276.2882 7452.8699 2270.3815 3746.1558 4947.4762 170.6406 390.9309 92.2548 1811.1938 669.6663 272.2553 90.1595 333.0583 607.0083 Glucose 1-phosphate 79 505477.0889 1226530.0470 593345.5069 684167.8142 751588.1315 672711.5311 495816.7422 2165802.5010 970615.6579 285778.0139 252537.3931 348010.9302 247540.0422 185433.0572 147501.4058 355269.2333 171553.1995 119974.1875 329747.7067 713655.9669 755618.6363 674536.6297 631750.0174 507694.2495 901243.8863 577887.3117 441188.4360 559517.8660 886684.8139 1023832.0300 708465.9951 603622.0604 583906.1174 1460.4117 533.7774 107559.4289 100834.4614 42203.7381 70047.9243 148113.4797 35503.8337 296.8902 2005.7734 Glucose 59 8362177.6230 22657200.0800 10240217.3200 15387480.5700 11298383.3500 11027452.9000 16319293.9200 18341521.3300 15297321.2200 12468767.0100 12600496.7500 15234672.8700 19269628.8300 18387367.9000 23594560.3700 21929029.9500 29979464.5500 20985876.4400 17967458.7200 12449343.1200 21362305.3300 10016098.2200 7079268.4900 7215813.7970 11147955.5200 10727665.1200 8517696.1090 18227762.6000 12957283.0300 17114495.8000 12769342.6500 9570318.8930 14588294.1100 2149.7904 3652.8986 85701342.3900 82811783.3700 84692436.5300 81574887.4700 84475295.1400 80576209.5200 123061813.0000 103599047.0000 Glucose 6-phosphate 139 137691.6316 167195.5323 133614.2780 416155.3779 304929.4199 245071.4232 191927.6507 517322.3315 185072.4769 48382.3136 47935.8653 58016.2321 34065.5523 12759.4270 10465.9539 66200.4619 50178.2827 44386.3167 89522.5675 83219.2434 106833.7517 259297.5810 254036.5828 194074.9086 165927.0625 190222.8918 173409.9863 252555.7607 225337.8534 246581.9220 47330.3207 43302.2143 37988.9862 Glucose 6-phosphate 97 2404642.6870 2919094.4160 2305450.8810 7568740.6380 5050431.1250 4134058.1600 3308173.9460 7357872.7360 3157336.2380 1124859.9420 1065459.3770 1108627.3680 708042.8703 407406.7714 409693.1007 943710.1313 987786.8807 778819.5726 1470751.9220 1274861.4750 1936369.6790 4422470.7980 4322262.9570 3097546.2390 2641020.1060 3061671.8290 3098940.1470 4079340.1480 3746178.6050 4239880.7200 975520.0399 705752.3817 884927.1283 1271.5481 676.1117 42405.3396 4259.0634 37363.4745 594.3198 72351.2609 1992.6386 782.2272 1458.0227 Glucose 71 3231759.7550 9010623.9100 4054700.9060 6163296.0680 4431035.4730 4225425.8750 6419485.9490 7258797.2510 5999795.4170 4907645.8020 5034205.8840 5861857.6070 7534514.8240 7251102.7890 9224996.1080 8635624.7360 11609445.1500 8305185.3340 7060463.3070 4794572.5850 8278974.7680 3884475.7250 2754538.4360 2839714.0150 4344057.1940 4190726.7470 3372480.6990 7186461.3810 5073211.5750 6778719.6030 4940995.5390 3777782.4460 5686261.4150 35333671.2400 34130518.8000 34236154.6600 33085839.1600 34512848.6600 32391497.0300 51816758.0000 42359224.1000 Glutamic 102 87404289.1800 115271654.6000 90013277.5600 104402923.6000 79741563.2400 78391237.7000 38521456.7600 99517011.7200 36466147.5800 108474517.0000 114796029.5000 105837664.0000 98798001.1600 109738387.0000 103995227.4000 98375280.0400 92933922.8400 81260125.5300 101614584.7000 66856458.0500 63955647.7400 61736797.7600 67930874.0500 65825678.1500 62451425.8300 76030848.5500 68673638.5600 67789994.1200 80459465.3700 83311175.3000 118893407.5000 113005307.7000 113442419.0000 15588.6068 21507.6011 14403322.0700 13044060.6900 13214762.9700 12673867.5200 13308726.3200 13436561.8800 4358919.9070 3693618.7800 Glutamic 128 34619945.3700 47237366.0800 34904980.2000 42398499.0900 30410483.3100 29901319.3300 15363773.1500 40431072.2700 14323215.3200 46911648.0500 48560828.5600 44232412.6000 40850299.7500 45523338.9600 42553327.0300 40134057.8800 37590795.2300 31890430.6000 40562755.6700 25762997.9300 24283368.7500 23595617.4000 26129329.9100 25149707.5400 24098803.8300 30603184.2400 26913668.0600 28337751.8800 32210677.6000 35027315.7200 49120760.6000 46314506.2900 47115900.8000 1091.9676 1890.4634 6103938.7330 3978178.1780 5752901.6750 4310294.8650 5666857.4140 4446713.4330 2016839.2420 1515714.0990 Glycerol 2-phosphate 127 88324.1835 62589.9598 67732.2355 143052.7205 57399.3660 131080.5517 32519.9800 27476.1174 17014.5328 61835.5148 58519.2340 123257.3963 24385.5151 31382.8708 23300.7014 96073.7364 52448.8365 53177.5573 68739.3836 24202.8546 36181.0461 19977.7142 11192.3602 7080.7896 6338.5172 22296.9738 106750.0065 24952.8768 74920.1996 14592.5377 93525.7413 49951.0071 83285.3734 5358.6074 19062.5000 15691.1947 21585.4532 10195.5730 14783.6706 11392.3477 2619.4254 Glycerol 2-phosphate 79 1219678.6740 1699352.7530 1237544.3790 937785.2078 768090.3996 720366.7499 1798501.0910 1666747.2620 1763251.9030 473470.7003 463255.7893 498438.6486 444469.4283 474060.4716 397595.0819 241259.6624 449806.5062 295991.7491 2340526.4620 3107847.6660 3733988.7130 2132855.1770 1685991.1780 1639568.6830 860608.3000 1373804.5500 1328153.5960 1450910.7430 741518.3723 648581.9232 3191915.4640 2969894.5540 3155851.1840 275.1885 766.9135 26441.6320 11290.6620 24131.3082 9373.9718 22512.0459 12634.1894 244.9924 2439.1386 Glycerol 3-phosphate 127 70713.0822 3506.9118 46930.3048 773.8741 31580.6730 4088.5986 9722.0448 7405.2553 4011.4616 14899.5115 12724.4294 14128.5990 12423.9355 70533.8046 14032.4142 11457.5971 40970.2707 5383.7589 2724.0841 4837.6647 27146.3559 36434.0201 4938.3286 5351.6918 2483.4228 43788.1435 33710.9394 36763.7589 19781.5663 19771.1097 62144.2419 50839.5938 1336.9359 4431.6966 5343.2982 7124.6285 8266.6595 13502.5601 Glycerol 3-phosphate 79 26342108.3000 10480242.5300 18534954.8300 7454388.7020 14722220.4500 23257285.1800 21354277.7800 7849792.3970 26257987.3400 23757578.6800 23745269.6800 21674994.8200 13715091.4200 8484126.2710 8534838.3810 8405117.5090 4054800.9270 3865948.5460 3718656.0040 7530424.5730 7231662.7550 43777214.3100 39657281.1100 40207681.3100 33720163.5200 35841301.0200 30606555.6100 18610249.6000 14191775.2900 11885578.5400 2491915.6350 2151034.2910 2244589.5310 1198.2555 4279.6155 6279.8890 426.9065 9877.6075 792.3010 5939.7860 1791.7050 742.4990 1318.8590 GMP 79 2096582.2930 1533329.1200 1713003.4560 2073627.7390 1107565.9390 1410789.5240 964256.8291 1626250.9730 764947.9374 3294444.0110 3677166.4740 2982411.7910 2359676.3890 4924740.4060 4325029.2640 4525819.2410 5736699.0600 5494136.7160 1701276.4200 1461040.2810 1334908.9740 945212.3313 1023057.3990 783358.7512 580065.7411 786163.0916 1203936.9960 1240712.5980 1388820.2170 1741151.0870 1764059.6850 1479793.1930 1264693.2170 645.0120 4236.7294 14175.5320 13604.4842 15876.5618 14777.8356 17882.4103 10614.6481 1502.2400 4899.0999 GSSG 179 326320.0408 553349.5405 262636.0813 633481.4843 351698.8739 421516.0162 123302.4185 455825.1358 140602.8125 134995.3057 251298.6613 158716.3719 429863.6098 187782.6767 142375.7977 97389.3526 16028.5814 32863.2511 499514.1838 184827.0123 155776.3200 218223.2392 196325.5737 183121.5318 282995.4333 240134.9607 504949.4914 424591.1377 397796.0326 176426.2337 440179.4284 277946.1296 311832.9805 360.7359 734.8702 1516.0867 1270.6334 564.8513 GSSG 306 3892445.6750 5810463.3010 2920482.5280 6274747.3130 3793085.7550 4757105.3290 1311519.2310 5180140.3600 1374478.6750 1557097.4070 2751321.3260 1757194.0480 4360848.6410 2051086.3370 1583300.8780 1170482.6710 213296.7786 356685.2204 5921891.5590 1896230.5540 1452341.4410 2485261.8660 2143420.3790 2131975.3230 3084064.9540 2586158.9030 5624510.2890 4450646.2150 4425018.4350 1799839.9420 5579152.8560 2754671.7110 3342058.1740 2586.6286 3437.2697 925.1325 22508.8300 845.9032 27103.8302 1275.3963 22576.8068 1564.1633 5480.1425 HEPES 107 136089.7809 273538.3582 204499.9673 96209.2901 113884.6734 171640.3643 182465.5283 136967.7942 97882.4123 123010.8958 222320.0183 119392.2006 104411.0104 125568.3148 111973.4412 96905.6116 96493.4809 101027.7175 113628.3442 108875.8296 104439.5301 186723.0058 91192.6977 112452.5481 130108.8534 195501.7625 196457.3762 210341.0614 106886.2575 169477.9080 118158.2574 106472.5021 109313.0469 1001.8578 184.1078 200.0687 223.4897 219.4140 655.5383 1400993.0250 956674.4692 HEPES 80 4043779.5660 4944085.7070 3718153.3680 3852951.6280 3501789.2890 3557171.2460 3782405.5920 4057478.2020 3760928.2150 3624147.3170 3736853.4270 3949827.0900 3340358.3290 3700257.4700 3507060.5270 3954292.8930 3226288.4510 3251591.4040 3658938.5610 3357536.8460 3276333.6910 6207217.0990 3453436.1710 3198941.2870 3375597.6640 3746651.9440 3310709.3680 3892891.2570 3964994.6850 4358204.3860 4676052.7690 3590272.1320 3753100.0400 314.3237 221.1894 265.6942 794.0218 3390.4191 1311.9697 3401.9828 44757395.9100 31919139.6300 HMG-CoA 408 127726.1993 115500.6796 107809.3791 95757.9687 83297.8665 105355.2762 84797.7070 96670.0785 72421.9099 115366.3516 133156.9074 97128.2604 95085.8563 98026.6376 80297.9959 67898.3052 58066.0482 45011.9418 119464.2441 67048.7646 48462.7519 92937.4658 92856.7070 74755.0413 74064.3973 83465.5884 100568.1068 104043.9930 126898.7977 99592.3469 127154.8662 111625.5410 102259.3224 88.8064 175.0319 278.1186 HMG-CoA 426 52960.2313 45589.8934 41266.1270 41403.8035 33459.9003 46862.1085 37978.8966 44721.7890 34282.0139 50078.8436 51863.4933 44624.9511 44486.8466 47139.3032 39374.5782 28427.3102 20024.1869 16660.2259 47055.5359 27124.2614 15395.9155 37584.7203 34886.3133 37804.1902 35401.8666 37385.8434 42219.8180 50038.8896 57655.7036 47526.0003 57955.4389 53918.9070 50713.4678 Isocitric 117 419507.0369 566491.0230 543140.9451 916017.9097 1273700.5160 1222732.6010 38265.9982 1012619.9230 102935.0192 10645.1769 25991.9948 12691.8503 27520.9487 20681.0495 47161.0678 12527.0078 10308.1682 10991.9965 141665.9347 189819.7088 283594.1546 132169.1435 55364.7712 42406.2360 97037.5164 93098.8684 140636.2695 42949.3171 17595.8431 35853.2216 221433.3390 136036.6555 116950.8794 8960.0770 3097.3248 6894.9811 5997.6912 Isocitric 173 11575158.7900 7922336.3200 6657978.8080 10067842.1900 10913418.5900 9649390.0800 3392869.3810 9379996.1950 2266816.4370 1577179.6470 1312049.6790 1584459.5030 1220723.9750 1527103.1820 1027388.2040 1972799.5590 2604419.5040 2622375.8590 11394348.5500 8035029.0900 8407488.8690 3961830.0900 2556915.3800 2107584.5390 3195178.0620 2811861.8670 3948136.1710 2387243.6370 2037649.6740 1836226.6160 11756953.0000 10670661.7900 9283145.7030 1545.0605 3337.6690 3618.0510 2039.8500 2671.7340 3581.9130 3323.0540 2908.1615 5442.7445 2303.7305 Isocitric 73 841478.5728 1139578.3320 1143828.0810 1883410.2430 2361204.7610 2407421.8880 109394.8858 2011905.4580 227302.0576 56228.2018 52395.3520 59266.6586 59007.6008 40511.3748 50443.6837 43805.9350 28505.3700 36201.4161 348152.8976 436185.0028 629783.5945 299603.4510 155548.6734 122534.1355 242107.7162 221432.7554 299398.1520 114227.7234 62904.5144 49234.7768 504914.8995 348946.7619 273099.0511 1739.4716 1159.3479 1067.6957 749.3910 1409.8089 1731.7791 1344.4650 2578.2837 857.9736 1014.8483 Ketoglutaric 101 14511337.3600 16787209.0800 16274499.8700 10507136.1000 11738890.9000 11681648.7000 3678838.0400 14106250.9600 4149681.1010 3392855.0520 3629192.3420 3604470.9870 4373755.7140 4910690.7750 5120956.0470 4566094.7420 3142494.0040 5088301.1220 10740184.6900 9294231.1050 8163065.8250 6269284.2520 5054854.3480 3839311.6300 4879300.6210 4185880.2880 5511606.4840 5556321.1500 3750793.3090 3251942.8600 14427644.1900 13381751.3700 13330879.9500 231345.1716 162416.3940 1169645.5530 1254057.6490 1216338.9590 2660917.9170 2870560.4830 2614569.0950 185101.0371 1527984.4260 Ketoglutaric 57 3629028.6520 4319349.5770 3573229.8860 3395543.7190 3228071.4670 3503620.3650 2362258.3660 3656581.5170 2469044.9410 2746105.4340 2824281.2280 2823209.0290 2764846.0480 2672403.7240 2741467.3100 2537550.9530 2406038.4710 2418718.0240 3039873.1730 2544473.3650 2413489.7420 2657084.5120 2334354.4310 2618277.2510 2780821.3890 2534481.9900 2338386.3810 2473136.4700 2607696.9540 2549631.4510 3588084.5870 3635054.9380 3422927.1580 296481.6290 293879.8632 823451.2922 1350278.3930 748881.0709 1194525.2470 1739178.4700 892768.0459 52270.9470 787266.4196 Lactic 71 13375618.7100 8351425.7870 9952954.7730 7164040.9800 10529903.5500 13338191.3800 8538333.9170 5709074.5180 9243079.0960 12257794.2600 11864757.0900 12332053.2500 12582879.9700 9440837.7870 8951677.8860 8918243.0670 5903033.0640 5938256.0240 1440380.6150 1988991.7850 2159200.1530 19649668.8400 18693566.0600 17695018.1700 17263933.9200 19432632.1100 16629015.1800 14688108.8100 10243455.1900 9609716.8170 1130908.4240 929580.2342 882955.3717 8076.8622 Lactic 87 8438262.3980 4933675.5030 6058646.8990 4344833.7620 6687000.6300 8017102.3000 5305336.5030 3551532.4960 5545484.0870 7671833.6080 7383317.5990 7482162.1060 8020077.0140 5942847.9120 5464035.9210 5586231.9270 4048860.8770 3547327.0040 1089025.8380 1321515.7960 1469972.2510 12334426.1500 11502368.3900 10968953.4600 10859841.2500 12068717.8100 10290964.0100 9141091.8890 6374753.4240 5817193.0980 798957.8355 617623.7154 639884.9029 2953.5392 364.4550 22780.2812 25285.9526 22389.6236 23985.6972 21045.7799 16424.7508 381.0677 1613.7688 Lauroyl-CoA 408 12406.6878 11387.9974 9617.1858 1957.5449 845.7646 1405.6583 5056.5479 6329.9988 4134.1970 4970.9270 5135.7486 4000.6562 4015.2657 3171.7993 2237.5168 2822.2161 4104.9185 1401.1179 9109.4398 6709.6119 4288.1163 6582.1454 10650.1325 9888.4986 2637.9922 2336.2416 4302.7883 7354.5493 7246.0909 5768.9003 7524.3432 5580.2846 7231.4618 246.9277 466.8236 93.2599 185.5617 184.1296 88.8349 215.3156 236.2774 408.5904 Lipoic 137 68.8722 67.4086 80.0226 69.8177 222.2225 69.7102 192.3104 74.5440 76.4508 23.4122 62.5677 70.2836 71.6229 341.0416 68.4839 187.2327 198.3705 346.8328 152.2671 152.2904 141.4778 299.9313 1207.4251 Lipoic 171 2483.0236 3352.3576 2342.6347 7458.4846 5056.3537 4011.2802 6101.1974 14183.0438 3996.8433 3547.4866 1503.7153 2046.8300 281.2682 1787.6606 1437.8015 1333.2496 505.2940 1040.1312 19280.5748 20193.9238 17980.9439 2621.3887 3504.5296 1441.8838 2720.8655 3281.0788 2732.7078 3928.0653 4799.5506 2674.1446 1822.3110 2748.3107 2043.8945 158.7061 125.7746 403.1170 310.3141 446.4985 415.5969 292.9642 228.9834 92023.5142 80228.1070 Maleic 27 Maleic 71 57210.4600 49199.5623 44414.0353 41946.1592 59344.3765 55958.5990 62667.8359 52084.7595 59371.6594 39031.8574 49885.9262 28013.7357 30537.5287 32335.4250 55637.8325 52051.8986 28321.8922 28150.2606 30966.1119 38202.6897 18192.2563 53750.0505 274398.6245 47942.1451 104568.5761 30222.2851 27415.3852 28646.3249 37152.8749 29585.0067 34475.3678 44803.5394 40709.0153 82680.5295 45019.6200 13051.8373 17256.5213 12066.3760 5124.3252 12998.1415 10751.7825 116417.4686 109729.7689 Malic 115 48653807.1800 67422432.0800 54421240.9400 50813059.1200 36976319.2800 32797858.2200 4426584.0460 31468577.7600 5880176.4720 7604330.9910 7517015.9420 7244673.4060 4967155.9060 6517534.0210 5516760.2860 4589932.4080 7115271.1120 6137831.6390 33429601.9300 18798052.8400 18315088.1200 21673072.6000 17239960.5800 16885056.8300 10115107.4500 11384257.5700 13228149.2800 7741072.9500 3991116.4650 3517749.9990 49756716.8200 41813700.2600 42341379.4400 71826.5745 22662.3784 365222.5345 625145.9797 369549.9499 649783.0142 594020.2563 669639.6200 83589.5440 82971.7505 Malic 71 16738139.9400 23980890.6000 18779670.6100 17479739.6000 12817307.3000 11251910.4100 1559998.4510 10448478.3900 2059513.9670 2601363.0910 2598716.4710 2458043.6970 1735433.3920 2130792.2830 1904933.1200 1566741.8460 2441814.7610 2056422.8180 11422757.7400 6256125.7130 6294460.5730 7127982.4670 5741948.0940 5672941.8710 3388785.0070 3697184.9460 4515342.9460 2587838.4600 1371392.4010 1203653.6410 17444064.0100 14644126.3900 14511937.9000 15253.4683 18585.7608 220843.0529 227915.1795 139770.9048 264742.9967 109672.1254 274029.5142 40031.1375 19354.4934 Malonic 59 106790.9217 32629.5875 16003.0893 32100653.6500 11132241.8300 5063068.3090 88201514.0500 26820048.7800 82588787.8600 274331.9152 308947.7907 273982.7795 228345.0726 392993.9562 336191.2486 77995780.1400 118927853.1000 116309392.7000 13205498.4000 74990406.7300 78113621.9200 57464.2558 91206.0595 100268.4427 2519.5800 180682.0182 210903.8244 45056865.7400 84450267.9400 97314621.8400 70968.5343 7625.8620 80526.8763 3380.1717 4204.3710 28640.4123 15167.2771 12149.1350 8159.9405 28350.4827 9327.5006 6302.8469 6954.1279 Malonyl-CoA 408 60267.9842 89057.8885 55640.5829 1857527.6370 837104.2340 774077.6586 70269.1930 83604.8939 82798.5777 3276.2548 2575.3665 2612.5643 5918.0028 1092.3070 1315.1670 7789.6546 9404.4302 5477.1316 71823.3472 83557.3406 48546.7328 23641.0479 25849.1677 21271.4036 67821.6183 48509.4568 80354.5177 91771.9539 46968.8129 30929.7885 93692.6024 89888.7546 80451.6363 65.2514 127.2093 65.9557 58.0627 62.6835 65.8803 113.1597 Malonyl-CoA 426 32840.8593 42104.1113 29001.1276 870200.4964 398583.8897 365232.4029 38529.5540 39328.4010 38725.9220 1714.9276 1640.1015 756.0819 3587.6183 645.5611 674.7100 3394.9301 3090.2433 1832.3616 33994.7276 41024.6804 21756.5294 16697.9945 11600.0165 10219.8728 34193.7120 23246.4278 42542.1318 42514.4118 22581.5983 17566.6679 48179.0359 42540.3022 38131.9061 Mannitol 89 44676.6134 53933.3101 94447.6999 59846.7159 47718.3588 50369.8411 45687.0577 70031.1003 58196.7197 39197.1322 40904.9264 82140.5013 60006.5608 71029.3381 116463.8937 63293.9941 129384.4074 52537.5251 68964.6754 51801.3680 99390.4885 86971.0305 36056.5918 35300.0554 37486.3530 48882.5933 30511.9454 121112.5973 77782.1565 140802.7820 95431.5932 36693.5183 44679.1325 846.8438 1360.5431 242325.0100 206034.7920 220167.2142 228178.3482 228678.8446 225855.0813 298325.5478 292634.7117 Mannose 59 9510312.9940 26875409.1900 11627398.9400 17119963.6800 12302736.2000 11538474.3100 19601459.2100 21500585.4600 16610608.7300 14198213.2900 14770937.7200 16705865.9400 21781620.9300 21495750.8700 28333520.7300 24185393.4100 33556060.5100 24260842.8300 19174144.6500 13318058.7300 24549910.0400 11957971.9100 7755273.5780 8079910.1100 12112623.7200 12855307.9600 9437742.7080 20509188.5700 15179348.3600 19084303.0100 14226860.7700 11279468.8600 16345445.4400 1257.8977 4803.4860 92534102.1000 85700220.5900 87043721.5300 87355486.0200 88676297.1500 91014573.6700 127457086.2000 103825514.9000 Mannose 95 306177.9386 815503.5833 373128.0787 526769.0089 400851.1405 347770.8638 585417.7295 609636.0606 510110.6199 429069.9695 475505.8385 509903.8880 712473.7360 596926.7352 870427.5002 769032.5478 1062683.1490 714518.7652 583326.9745 438989.9090 787143.1665 384877.4803 258289.3947 290297.3865 384607.7685 360812.3420 312644.9557 654255.2490 432290.5585 616667.6759 448184.0094 340857.4229 541498.1084 2967668.6080 2807148.2030 2817422.8910 2876964.2270 2845807.1870 3073423.8010 4462767.3200 3581058.8860 Methylcrotonyl-CoA 408 48510.7671 58428.7969 49352.6656 41245.4420 41846.5998 40192.5575 21632.8843 50061.6685 21993.8648 7252.6837 7257.6393 7130.9553 7692.7843 5988.5478 4830.6751 4474.7926 2120.6345 1506.3355 50626.7802 35602.2041 29484.0966 33307.5467 22957.5911 19451.9365 21747.4044 24912.1093 19558.8130 18150.7491 13365.8220 19354.2985 66987.4773 67419.6584 60333.6128 73.8534 Methylcrotonyl-CoA 79 303694.9763 373530.7579 297556.8579 287231.0847 226809.4031 228540.5564 135396.0389 311551.8439 133281.6485 51025.8923 51109.8559 52483.1522 48210.1939 28576.0301 26634.4521 31755.3302 11518.1414 8737.9554 293958.2944 208283.5151 209728.9981 182057.6936 145191.9477 134768.2790 130747.6066 166973.1656 125354.8591 146491.6366 85134.0518 107994.2539 433232.6317 347241.4359 404778.6552 77.2833 320.5595 466.4767 1526.8587 961.1691 1165.2791 810.7655 1278.3665 84.7005 528.3611 Methylmalonic 55 1978.3977 2371.5198 4027.9326 13943.8734 6541.1672 6151.8346 21143.9069 14661.6963 21777.3278 882.6488 1815.6595 2757.4982 2704.1722 1581.2983 1098.5866 14778.6771 31032.5230 8450.4101 7004.1419 55313.8608 58572.9411 1259.8033 1474.8173 1176.6122 3791.1361 1549.4976 2135.7978 5837.2610 7906.1018 6758.6958 1976.4319 956.8266 1113.3451 1258.4396 795.2910 958.9300 698.5335 1727.1109 961.3507 1211.7851 601.2090 969.8147 480.5942 myo-Inositol 161 4146403.1160 5325214.6260 4362259.4760 4530363.2820 3779761.3110 3864113.7350 5266494.9450 4980740.8270 4726791.6310 4437917.2310 4394541.2880 4271063.3960 3869632.2240 3684871.9240 3450467.8480 3950832.4460 3248917.2080 2771967.6540 5477246.8160 4623553.6320 4967154.0450 4425170.0810 4069450.3810 3683112.4540 3522684.1520 4410490.2830 3815359.6670 5107776.6680 4991790.8680 5374125.5980 6533402.7140 6080718.0940 5954988.6350 7867.8149 6784.8746 1418712.7540 1444041.5440 1360692.0700 1386595.1620 1315657.4500 1314717.4290 1156458.6040 983296.6414 Myristic PAR 594443.1555 412620.7480 400907.6120 140204.4436 213088.2869 900448.0219 217484.6854 542375.1858 212878.1361 907516.4786 950709.6774 878979.3518 711243.8774 915660.1031 470175.1129 720670.8412 828122.7293 670403.6808 324809.2329 516498.7015 288235.9195 519958.1816 491078.6559 467432.2557 261700.0139 259217.1014 302681.1741 453886.3430 408775.5670 468588.6353 674087.4159 620605.8813 533987.2161 98023.1247 58402.9159 179106.1057 204839.9245 209487.2854 117877.7579 144208.8549 190928.5182 308472.5024 248484.0408 Myristoyl-CoA 408 44068.4037 34657.3507 29845.4400 5825.1723 5214.3646 4971.6454 14739.0646 23321.4813 15127.4934 10022.6582 8859.6374 5874.2670 11507.8244 6844.3002 9774.6638 3848.1088 7657.0652 4200.0446 33688.2983 22853.2592 17000.0720 19665.9606 20187.6139 12803.5335 4349.1964 6509.4843 10767.4396 18893.7289 14156.8722 16730.3891 25416.6157 22527.5428 20179.5234 84.7273 179.9422 252.6803 683.6452 97.3444 378.9027 425.0752 93.9951 NAD+ 273 6609156.4850 5947280.2670 5579936.9340 4195062.3130 4359638.1780 3994952.3650 4799567.5580 5697084.4490 4360970.2330 2571215.7270 2646323.9570 2315471.7440 2334381.4310 1979385.1920 1643996.7740 1744693.9830 1061447.5890 913278.1030 4712869.2090 4895382.0100 5024513.0360 5278653.0220 4213220.7820 3837773.7530 2981034.3890 4326849.7890 3133953.5380 4317302.8840 3263113.6530 4200144.5110 6797746.8180 5119965.3690 5349013.3290 NAD+ 540 31216116.4500 28805310.3300 28050308.9500 20828895.9500 21626290.5200 20029376.5800 24386716.3500 28270038.3400 21571959.7300 12996094.1700 13223851.4800 11340689.7600 11719132.3400 9874363.2650 8338803.3970 8701426.0960 5812856.9630 4686613.2770 24615383.9400 23820768.5800 25049950.2100 26641594.6700 20974428.3100 19382204.5200 15374999.3800 21638855.5900 15690159.1500 22453641.1100 17190952.3500 20681280.7200 33345574.2600 25926106.6400 26560229.9200 384.1692 2173.3078 1821.4897 1119.4857 2048.5999 955.2051 2703.1777 1717.9172 957.3772 5965.5838 NADH 335 1549965.7900 1037422.8680 1094603.5830 913761.4402 838987.3951 1050261.6420 314633.0157 609057.0515 305870.2883 529102.2051 636269.5566 449945.1743 568187.0294 387955.3612 327540.5829 221254.2048 151466.7365 82566.4528 610942.2127 387482.7353 386029.8925 873246.4535 767367.2258 727919.8854 709430.0350 854893.5853 1433934.6160 697099.7572 483774.1903 285310.9232 402242.2919 325094.0969 228135.9407 NADH 408 5759663.1650 3748507.1350 4103116.8790 3358616.6010 3170838.6340 3953931.1760 1272430.0690 2291519.0500 1221559.1030 1965229.2330 2391196.7930 1672408.7600 2137739.1390 1443483.0140 1211649.3240 876536.2889 584320.0063 329102.8696 2454308.3300 1479217.3070 1483889.4560 3131667.5970 2838870.1200 2795596.0660 2631470.3850 3153572.9880 5365875.4380 2644054.0610 1825232.6100 1076980.6620 1592853.3070 1245692.0580 1041532.5940 75.8011 154.2587 94.0015 601.5619 244.6683 303.1455 183.0375 454.2413 868.3772 NADP+ 134 83874.3131 80340.1459 68023.2843 68503.3702 58237.8537 53904.2088 31023.1888 83114.7870 40589.9468 31096.0140 32746.4448 33385.3090 28370.1449 30715.4535 27647.2594 24638.9533 23549.9701 18894.6870 92677.6016 57715.9971 21661.2859 41377.0769 40013.1412 35237.0196 40155.3957 33884.3389 47280.8617 48177.5081 40606.1756 38779.6094 71527.1624 81745.3573 74822.9186 61.3059 206.9358 NADP+ 408 1008900.0790 1075740.9570 878469.4212 899755.4825 653174.1253 757664.2542 387004.5968 902933.7273 462992.3363 375304.6122 382239.8924 365281.6862 345174.8094 350254.7606 307524.8036 307719.3752 300543.5513 219425.9133 1097366.3330 827230.4837 244295.9100 531908.6246 481312.8807 449182.4018 422819.9164 452871.2269 533001.4546 558392.9699 460503.9160 446380.9573 909826.5930 1001135.3600 934452.9042 140.7133 1282.5213 NADP+ 620 2665457.1470 2898537.3760 2495047.2730 2557512.0510 1849321.7680 2089553.5190 1060765.5110 2502004.9990 1301596.8980 1022984.3410 1072100.8210 993749.3503 964664.0808 970255.6122 847283.1967 831615.4910 791076.0548 607506.6407 2881334.9190 2225709.9660 675296.4013 1423833.4630 1347174.4150 1199581.1000 1176502.2340 1220742.4530 1502937.3410 1527667.2390 1328564.0790 1197131.5530 2349429.0140 2792802.8550 2634666.6420 198.6579 1045.5261 191.2805 196.7917 372.1845 136.1313 210.4171 176.1436 199.2746 5789.8643 NADPH 328 2730.6015 6023.1754 3111.6323 1728.7506 1668.1812 997.8717 42268.6391 1672.6358 2040.4118 1542.7135 1598.1383 302.1961 725.0935 902.3947 1015.0148 613.3522 1231.8288 1368.3480 3200.8505 4782.9893 125198.9721 14760.6341 796.9016 955.8593 1214.8793 4464.7675 164.8038 1259.8964 1416.0065 1472.6371 70373.5455 3771.4471 3328.8759 NADPH 408 31447.0045 27852.1071 26507.2223 23993.6568 20755.0089 24016.3787 186751.3421 27943.3708 10723.1480 9565.4470 12791.7814 11149.3963 12004.5269 11983.1160 9350.8190 11543.3451 8551.9482 6802.3561 34814.0259 27982.2198 607078.9583 78690.7667 11836.6400 13250.2957 12940.2242 36832.9569 14542.1873 13389.8599 13093.1577 14250.5981 408955.3204 34505.9717 39780.4725 185.4690 504.4539 58.6042 65.9562 57.0136 331.1078 130.7328 58.8994 166.9315 225.8828 Octanoic PAR 1412236.1600 1927183.7730 1216670.7190 625195.7278 558886.5329 1057112.7240 856886.8468 1709989.5700 977297.0853 802501.4259 1427646.2420 1511362.7130 1154255.5850 1028321.4940 869013.4179 987808.8456 952313.4410 966063.4087 2099202.5420 2340813.2870 2720968.2460 826785.1674 723169.0437 795959.4056 690328.7377 879237.6466 875988.1322 990894.9336 752962.3526 981328.7712 1476988.2600 1540381.2400 1693621.7730 854814.4181 704592.3191 428985.4704 403839.9667 364032.5600 383304.7783 407134.7328 465484.5900 1297288.5050 1014901.9650 Oleoyl-CoA (18:1) 79 177412.5639 91028.8493 84711.3128 91503.7897 52848.6404 53883.7091 62906.9487 89569.2067 51545.7980 48001.4065 40278.6804 30724.7642 43816.6579 41939.1072 33061.2989 18085.6582 27968.1997 12341.1513 97912.6766 65612.4186 49965.5576 45077.0950 45346.9684 35938.5347 32994.2214 53330.9278 73989.1672 90323.8367 65582.9343 57069.5915 74009.4675 67489.1267 46850.5299 86.0176 293.2016 130.1171 222.0384 274.3957 117.0570 448.9300 192.7546 O-Phospho-L-serine 79 48818.1911 89691.9349 64887.5134 16226.9673 19548.3707 19499.0383 24836.9722 50233.7133 22055.0399 3902.8201 10686.9270 14717.1576 10010.5980 19130.2678 11289.7491 13557.1650 2044.5252 7029.8610 94268.0380 79043.8608 132210.5827 30009.4694 18788.5197 16974.9437 12919.4569 6418.7766 5146.9505 1452.3743 17670.9855 19324.9019 205566.6661 187497.4858 184590.6580 O-Phospho-L-serine 97 56937.2655 104637.9605 75181.7482 18445.9704 22484.6695 31261.3487 40373.7627 69216.7296 28356.8570 15648.1796 16160.2077 13652.3767 13034.9497 24476.0971 13796.8693 16327.3084 10444.9224 10803.4569 109706.2197 117212.5986 140992.4687 34056.7358 26279.2517 22172.6509 15282.3490 20000.5043 17558.2637 29189.8698 31268.7644 24769.0470 229381.6500 204817.3020 211579.7657 310.9495 302.4877 2326.5877 352.6063 2246.6180 2012.8277 1398.9008 1112.2905 543.0214 322.0494 Orotic 111 207018.0601 249097.7001 178167.9208 514134.7962 358117.1996 435346.2529 83527.7402 200056.2103 116967.6921 34301.5243 37746.3945 33113.5385 44743.9793 60062.0122 42151.3670 31046.3798 11326.4862 15953.2179 143898.0718 270064.0517 180592.9453 52225.8073 40262.8469 59472.9844 82671.5456 41754.8667 87042.8353 53582.1001 39161.7348 29330.2278 153737.9840 160675.5356 144570.1313 2598.0118 3464.6876 4241.8288 3504.5945 5300.5703 5377.6855 3793.1876 7242.7447 3664.5134 4569.2796 Orotic 67 3720.9086 4052.4575 3629.0145 6713.1702 7559.5767 5180.5855 1149.7730 2477.0522 1572.8102 1817.9011 1109.5973 1265.6814 1618.3501 348.9257 1083.7601 1152.8491 1640.1012 3514.4577 2347.9340 5522.4318 4377.3039 1169.9517 3191.8661 927.9895 1669.9166 786.9739 963.1571 4462.0634 1468.8408 495.6831 1730.2392 2004.1409 3916.0494 836.4243 1334.2867 1437.3815 1500.4836 966.9451 553.3706 874.6690 738.9703 1302.4127 1702.3924 Oxaloacetic 87 27090.1641 1807.6149 11540.0515 1621.9586 2917.3657 3462.0664 9478.9524 13652.7354 2273.6200 3054.6419 1477.6130 3884.5290 810.7847 409.3482 2533.0119 3979.1034 9701.1150 792.9883 9098.7457 5345.8545 2268.0068 19552.2677 2463.5464 6717.4582 1506.9744 1078.4577 3496.5272 14822.3692 7127.0309 1096.4579 51032.7481 33584.6786 38150.0007 5436.1103 1226.6164 1264.0412 2118.7678 3679.5877 4670.5901 2820.8969 1734.5896 1547.7481 7356.2489 Palmitic PAR 7982766.2530 9857816.7920 8199807.8480 4337102.9510 4095693.0520 8684838.7090 7762521.5740 7103252.2620 5797739.8290 27572969.6700 30199778.3100 24578521.3500 21206498.8700 25047003.4500 21702660.8500 18026816.8900 21305281.4300 15164352.7500 7843253.3390 6884157.9100 7206276.5310 7180711.2450 6931318.1050 7195844.0710 5517586.3520 8868058.2400 6338423.4590 8819892.4220 10622414.0800 12277530.6200 9117494.3490 8048056.0980 7393703.3310 280832.4510 217843.3049 2216087.7960 3484356.4550 5598021.5140 1618009.1270 4213023.1430 4636488.4830 502722.4458 360267.8934 Palmitoleic PAR 1644801.4470 859079.3830 1507212.8660 1236527.5250 931304.9830 2916638.1170 1087364.3700 1471664.0360 1142456.6560 3716336.9890 4022123.7550 3451704.5340 3073896.0480 4133179.9090 3855910.4260 3224394.7340 4043257.5590 3407827.8590 1708405.8860 1263022.1500 1464150.9400 1400575.3450 1332367.6060 1279615.8960 955711.1191 1374775.9690 1385898.8900 1518567.7940 1401059.2180 1574012.0870 1854430.6270 1490729.5340 1535902.8720 32874.4691 28499.0878 487140.6919 508256.6698 524582.0019 447981.6822 448489.6746 451695.7735 86196.4547 66696.5072 Palmitoleyl-CoA (16:1) 79 57333.1005 56539.5495 36492.9445 21051.6964 11503.3418 14393.7038 12784.1419 35738.2997 17736.7906 24896.0425 30605.4060 9983.1431 13680.1636 23536.0631 15180.3129 11613.8565 17974.2440 6999.5803 48952.3278 21784.6865 13754.4445 26707.0553 21897.3179 10061.5466 11458.5142 16331.0106 21407.4690 26288.7266 28607.9328 13011.4142 35573.0099 34611.1972 24877.3954 793.0897 271.7840 115.2661 209.4049 471.5491 204.4461 264.9916 93.5890 Palmitoyl-CoA (16:0) 79 199894.1451 144167.5377 112012.9969 17983.7175 13078.0127 14472.0372 53086.5362 118137.3383 54069.5514 30609.5312 37624.9398 22542.0617 20611.5967 41083.7839 22120.1950 15160.0771 36599.4011 11575.8801 114323.8721 116705.3338 75013.0719 46709.2148 44278.0369 34835.3488 13201.8465 28327.5142 30390.5599 64451.1271 45872.2761 35563.6947 114698.4099 61723.2062 53282.7862 256.0016 546.5945 229.9778 279.5065 97.2144 690.8718 103.6399 287.2902 Pemetrexed 297 376.8947 978.3200 378.1234 313.4522 1099.4783 645.1883 733.3164 304.8977 333.1792 322.7126 327.8420 355.9785 647.1244 1110.2406 635.7923 318.9520 742.6634 318.4065 311.7754 727.0131 926.1623 791.6271 265.7297 282.9455 533.3934 558.8523 557.4096 552.3513 550.2353 2075.2336 Pemetrexed 321 526.3881 Penicillin G 289 3804438.0900 8388462.7580 3983444.1800 5542505.9440 3912731.6300 4326304.1460 2648838.8450 5121711.6910 3035018.5030 3352392.7940 3272320.9690 4446222.9990 4647260.9110 4257653.2630 4701564.0910 4615797.8170 4298597.3010 3982901.8130 4078713.0540 2882990.4440 3045457.8400 4240640.5780 2810785.3280 2965005.5990 4454921.1120 4395185.5270 3531071.5480 4636241.5710 2453280.4530 3179139.7960 3553903.9970 2741670.7650 3363351.2760 12336.8909 7601.9969 20566552.5900 35316965.5100 18191468.9600 33491699.8600 19209941.9500 30857132.0100 7874.2841 6300.1638 Phenol Red 195 559229.8134 1295865.3430 623936.6168 871277.2185 686318.0300 711613.2269 500999.3999 878043.8995 631512.0656 511417.4413 741273.1759 854276.4302 779429.8422 222151.1117 216844.0862 438758.0985 316719.8223 148377.6040 649382.2781 501847.9066 603634.8419 590858.4171 470497.1763 443363.2401 785956.2487 639790.6691 548613.7580 823562.3676 513807.9215 636917.5890 556695.7989 165953.0488 563071.0094 4014842.7740 5361210.2180 5148103.4910 5092158.1320 3257185.2740 4749893.7630 10886207.0900 6246493.0820 Phenol Red 93 806842.3894 1738264.1690 881390.0544 1140915.4640 891738.4799 958896.2540 675169.3610 1136326.7410 870704.9454 740186.0026 854805.0378 1132553.1480 1079870.6040 922365.0746 962790.7604 1157464.8740 1138116.2580 1211075.3650 1044221.6700 688680.2069 839456.5640 845574.5526 600997.2075 641434.5019 996460.5291 842013.7007 738351.3142 1126659.8540 725872.7767 862873.4546 730660.8548 526237.4615 738562.3760 254.3047 6724923.6000 6238121.2080 6156196.2310 6314208.2910 6216956.3150 5847185.3070 12535447.3600 8084773.6080 Phenylalanine 147 10134120.4000 12751245.8400 9749638.1740 10406470.7300 9400785.6800 10545456.9600 25568457.5900 13407859.2600 19418718.0200 38268756.4500 38328502.7200 37587778.6200 33564946.2900 30962405.2300 29012229.8200 29757269.7800 20955846.9300 18014752.6500 12343522.1100 12929655.8000 13630082.1400 17926220.9700 21289864.0700 21232690.1500 19428903.0800 26064540.9500 18157635.0200 30386779.8900 39106158.1900 41628157.3000 10431226.0800 9160894.1740 9918632.5970 567.2575 1061.9817 9027805.0250 9064194.2840 8756824.2930 8275640.0110 8690607.9170 8581772.1830 14885745.4800 11532621.3700 Phenylalanine 72 3864890.3120 4917018.0240 3831315.9020 4068819.5900 3678580.5190 4041366.9050 9934261.2470 5172096.5310 7414875.4420 14893037.5200 14891244.6000 14632210.1600 13011472.2500 11955121.5700 11394500.9500 11342772.7200 8207299.9020 6957428.8570 4818358.8140 5097076.5990 5393833.4010 6933124.2500 8339582.1080 8251353.5290 7470587.4270 9952381.5020 7039634.0620 11712861.1800 15021535.8900 16294978.8100 4053936.4090 3535265.6260 3889052.9650 3433648.1970 3392703.3890 3376698.5880 3227716.2260 3305944.7260 3171930.5670 5809105.4860 4587075.6650 Phosphocreatine 79 44472053.6000 64850820.2800 47952519.0100 59291486.7700 47912398.4300 46507821.0400 13867704.7800 54861258.7800 17575843.9000 1434022.2040 1435916.8060 1424344.1100 1534561.5820 580241.1601 547268.8295 827327.2296 397086.7485 348326.2293 69100671.8800 49673510.0200 45707112.4300 21384123.8000 13136079.9000 12301815.8300 15882764.6400 13943073.0700 19294959.4100 10583019.7600 4003263.4400 2814793.9180 86590395.1600 78344158.1400 80118073.1300 843.6799 1651.3059 273.3557 1949.4060 3697.6369 1392.9318 571.2890 552.3368 192.4982 2737.5713 Phosphoric 79 749582363.5000 700605925.2000 663536799.5000 740186576.6000 699171913.4000 725571834.9000 674766713.7000 717542062.0000 714403576.2000 741185010.4000 715001670.2000 781443490.6000 683976971.2000 672939418.8000 709636582.7000 752355477.7000 605139739.5000 720821669.8000 725048079.1000 740093984.1000 600303192.2000 696974411.5000 706457150.2000 719277056.8000 719065778.2000 680397661.0000 753899332.4000 669739054.0000 706884507.1000 670392033.7000 754006177.9000 715272832.7000 682321198.4000 343423.4363 1306583.5310 74864594.5700 78840970.3400 78213829.7900 81757887.4500 78270085.7000 79832620.7400 283136.2925 6569444.2260 Propionic PAR 1391155.9240 1248311.8550 1270382.6450 1453370.5680 1364860.7180 1491536.9110 397157.7850 773159.8945 434922.9879 911641.1537 893099.4772 972215.2154 984048.4927 697036.9798 697423.8788 625025.2099 338302.9512 280056.7704 184743.5999 45168.1046 62706.3709 1467161.3500 1328994.0440 1341888.6910 1329516.2090 1339997.4490 1137898.1470 961460.6155 543415.1578 541795.3153 551622.6214 493576.4850 462876.4052 1200569.5530 20820.8951 565723.8411 583952.2341 346044.0733 2182.2830 70465.0790 4001.8231 947716.8990 660901.9234 Propionyl-CoA 408 18761.5806 13623.9569 14743.2441 24572.3853 23666.4703 22205.9969 7062.9113 19326.9335 7473.4567 4147.8949 5054.7005 3604.6013 4892.3525 9722.6962 5320.1333 2869.7169 1217.5327 749.7683 19093.7005 12561.6960 9960.8166 11480.7730 8299.7290 5616.6273 12778.9944 13640.7301 15019.7990 11333.1831 6333.6540 5457.4695 20754.3054 23014.5372 18749.5700 87.9139 222.8798 900.0464 359.0347 838.8795 358.7156 284.0934 182.0780 53.6531 307.8020 Pyroglutamic 82 14589738.4600 18369024.5100 14378919.6100 16189458.2900 14727168.2100 15234964.6300 10942598.7300 14420139.4300 11268736.8200 10800759.2600 11784266.3200 12059145.9500 10440188.5700 12129043.6600 10604546.5800 12012152.2500 12933741.4300 12028653.8800 10719454.4500 11191806.8000 11317088.3200 12154979.1300 10077629.1100 10591612.4900 10425462.5000 10780952.9400 10828162.6600 12125298.2200 11201878.1200 12368391.2500 15641366.7100 13524974.8100 13549860.6400 3795.8950 1011.5632 9783494.4080 306532.7506 9244302.5830 295471.9763 8978743.2720 301229.1041 3839206.7660 2948096.2460 Pyruvic 32 2178967.0700 1837393.4850 1883974.6780 999441.6627 979919.8205 862638.8403 701156.0834 967444.7372 736924.0327 1073540.7420 1021459.0740 813106.1732 1094618.8790 678272.7672 830189.3627 692856.6246 493315.8864 583022.2979 715980.1248 592540.2210 609950.3588 2612084.3470 2049914.9480 1890162.4390 1355994.2150 1244857.6690 1142062.8060 1716322.0710 973685.3125 805993.7422 878973.5524 608152.0760 941716.7120 13104.6957 10468.1069 5348.5210 9141.9973 4517.0484 10692.6421 2267.4686 7982.0670 1773364.9200 1352728.6730 Riboflavin 243 3466.8105 2811.7415 1944.7610 2215.1875 2087.1575 1155.2345 1819.7320 828.0030 2087.6210 1696.3505 2007.1030 1048.6250 2092.8015 2258.0795 3864.8605 948.9350 837.2040 3808.1110 1053.5185 2392.8525 3777.0290 2437.2940 1694.6045 2489.6160 1901.1965 2904.4420 1595.3680 1371.1860 1853.3625 2257.7085 2380.5750 1685.7315 2006.2555 1313.1165 6210.5360 816.4695 9958.5425 935.4055 7696.6030 3655.8428 4325.0470 Sorbitol 71 24022.4961 57821.8176 49235.4570 44019.6814 36785.9671 50911.0581 65572.7315 87183.9319 38138.2842 61283.5937 27308.4537 21617.5420 45645.4291 47193.4578 44642.5792 35188.1677 120662.2763 38519.2575 52281.8374 47369.4569 98721.3406 58830.0195 23228.5578 36433.8733 24954.0882 49188.4771 45632.1515 90470.5399 41715.8518 47169.3670 30425.1094 55763.4697 41669.4725 632.6779 1924.4334 151675.5138 175634.6937 164948.3668 120635.8270 141989.1467 128604.0821 152023.1316 163472.3546 Stearic PAR 418736.0851 426873.9502 398729.9502 316294.1960 274592.7822 1625078.1260 405524.9218 396704.3100 220868.7403 1020788.9730 1078456.9660 836316.5581 836994.1068 1014213.3930 820958.5759 721925.4719 919654.5265 595032.4824 448865.8814 380243.2325 372523.4603 436766.1503 389375.8871 386685.7933 302681.0848 490216.1297 414827.0833 499199.7978 503512.2354 599314.2966 474061.8513 381609.0718 365574.2511 26944.6562 20980.8642 278487.6103 321296.2850 325976.6397 192865.7074 263690.8195 262155.4196 71693.5193 61034.9132 Succinic 99 289793.9306 540470.2947 356721.3491 3009050.0220 962850.0455 497319.3005 7347986.8220 3023904.6740 7428688.0580 22336.1304 35574.9272 42231.2766 22108.8234 34884.8877 26398.0408 663729.5713 1431988.8870 1287598.0910 1683329.3640 16852712.0200 16896099.2400 74811.3684 38973.4723 24217.4591 58169.7853 42460.5612 68639.0655 1435757.9900 1609649.4170 1743547.7630 585769.7033 474227.9753 489500.8439 13157.2337 19530.1393 28918.6866 35722.9612 19511.9923 20207.3357 36992.7087 22775.6141 20628.6668 9921.5022 Succinic / Methylmalonic 73 2225318.2840 4322056.1530 2677764.2580 24092759.0200 7509199.0980 3876875.2540 54407195.6700 24033793.2300 55595036.3800 257012.4093 225463.2090 277846.6868 234815.4974 263643.2818 309912.3919 5450372.3410 11155736.4800 10284927.6500 13306103.4600 112162157.5000 110504646.0000 531008.2518 317198.2447 220038.6560 492715.7486 347856.6418 449503.6383 11279957.6400 12520439.2200 13611294.2700 4400276.8500 3885601.0730 3927529.1100 17552.6263 64914.3602 132612.0435 167767.0310 128727.2241 135521.9909 147176.9811 137113.1675 74362.9348 88329.8105 Succinyl-CoA 408 26995.4304 27666.8968 19303.7582 86656.5426 51260.1672 44915.3195 5752.0367 19389.5212 9414.8792 827.6777 440.5422 982.0298 1545.0165 453.6581 283.4715 639.3450 1845.0164 1192.2762 17149.3987 16403.4544 9565.2597 9331.1417 4953.5438 2193.5942 6993.4344 3660.1013 11808.5972 6229.2719 2772.4387 2230.2741 30634.2628 29086.4372 24614.7497 176.7882 529.8863 96.5442 254.6306 76.5978 89.5458 Taurine 80 64595378.2500 79859464.2200 67835756.3500 67822974.5700 58925434.1000 55945161.6900 44837956.5700 72269825.0800 46363256.8200 44905913.3200 46017702.5500 41634324.2200 32345705.0200 48191461.8300 42220844.1000 46636265.5900 46924072.6500 43218573.2300 79146788.2800 69221932.0300 64860414.6700 63870809.9700 39806367.9300 36073126.2300 36140389.0800 37579897.6000 36961649.7600 41917580.2500 42850033.3000 46928129.3300 91434970.6800 84980467.7500 84184710.3700 2428.8461 3210.8722 94720.3491 94249.3616 88447.5397 93897.7383 91923.0785 103567.8061 33283.9523 18189.6866 Trehalose 59 29981.5529 36018.7442 29131.9634 30141.3830 35938.4665 35398.0640 33227.5723 37648.8565 26271.6675 29745.1125 29922.5504 31080.0847 30368.1991 29151.7581 40719.5945 26389.1213 28785.9714 16752.8020 28604.2854 33831.1488 30929.2093 27598.1606 31601.0126 91980.0350 30910.6205 38032.3213 32199.8242 41168.8932 32651.1542 36129.6343 34603.3844 28811.5513 21064.7418 5260.7465 1449.1587 37268.5744 13215.5093 25477.5513 10303.2046 27644.9251 20752.9396 46370.4490 31386.5718 UDP 111 390472.0792 466970.1614 335830.8183 727770.7043 436605.1437 416499.0631 92408.3760 465590.9604 125806.3962 60760.7579 62399.9520 67198.9925 113722.5244 51210.3271 59526.5591 56519.3867 32076.4100 22456.3677 554005.3731 260824.2856 212927.3657 129372.9747 117198.6976 115086.6219 155913.0303 117154.2868 178268.3221 128114.1771 77697.8115 62567.6646 419679.2745 398154.3977 382247.3870 121.9394 1256.9132 404.8665 213.8766 989.2336 211.1712 65.6656 294.3689 315.0930 1733.1068 UDP 79 4607034.1440 5259791.8620 3930762.1070 8241264.2490 4966486.3530 4724537.3770 912151.4141 5456501.2180 1382862.0660 733605.9553 756458.5006 763765.2627 1239856.9120 664962.3160 648418.9277 657286.3863 310326.4673 277182.0620 6590543.6250 3045275.4510 2191300.0990 1521449.2070 1464073.8130 1282229.8450 1637688.0310 1457094.2980 1803071.2640 1397721.7750 942568.1107 715824.5049 4960296.7140 4736741.9010 4237017.4220 1006.9105 12984.4930 41440.8160 38346.6931 58192.6849 48375.1138 45209.2451 28378.6199 972.6115 16294.0795 UDP-D-glucose 111 8906.1592 11996.9423 11476.7687 7440.2579 5662.8330 7264.8906 752.5083 7303.7061 1267.4095 895.5476 92.3836 541.8613 983.6157 266.5323 433.7151 366.3383 89.5575 173.4991 10270.0114 6333.5104 6020.9878 3793.4359 987.4507 1851.3766 2428.0898 3023.7856 576.0436 779.8476 735.5397 1469.7487 19931.2769 17364.1850 15042.7502 345.1216 260.0271 158.7805 108.8053 164.6846 152.8460 294.5539 UDP-D-glucose 79 13749019.5300 18291286.5600 13931617.6200 10003446.7300 8883447.9180 7849353.8530 1433707.1210 10733858.4800 2110326.9850 778564.0326 868671.6762 863950.6043 787440.1303 530203.7353 478842.8968 635748.7240 421538.3029 366407.4856 13890039.8400 8647290.7670 7409915.3020 4275682.3810 2757792.1470 2785839.1690 2451250.0120 2452092.1110 2448077.9210 1503717.2990 972547.4582 930577.5595 25409972.6600 21501799.6600 20950633.9500 395.6766 1092.9920 20511.6642 32383.0611 17344.3998 17224.3426 23830.9799 23120.5587 682.9214 2001.4941 UDP-N-acetyl-D-glucosamine 79 106435608.7000 94238841.6800 89904215.8600 72038666.6000 77074987.2900 91063366.8500 127337588.9000 117102151.1000 126783133.7000 40196496.5900 38303758.1400 39118104.5700 52814095.3000 22099620.7200 20321089.1300 32038435.6400 18183693.2200 16903262.2200 89879250.2000 122037021.5000 111729452.3000 132720071.5000 114439386.3000 110148601.1000 109280990.0000 127671128.5000 116143543.5000 124598567.4000 94585419.7200 95927626.2400 95796992.8600 76036492.4000 75097018.5300 437.8558 2505.6916 469.7292 925.2340 370.5156 243.6612 268.1413 887.7536 198.4127 1781.8677 Uric 124 22223.8275 47574.4445 26365.9616 20992.8915 19700.7491 6737.1951 34468.9311 46468.5338 24910.5022 27134.2139 43679.0033 36725.6032 26050.5964 43039.1350 36916.2121 43530.3230 78415.5952 40415.7794 37128.8834 24050.7279 33177.3449 16710.5044 19490.4736 11969.6347 9970.2231 13074.8483 18113.7114 41434.3206 26575.6763 36599.7690 23210.8881 23413.1060 26782.3153 502.3882 993.0696 1948.3739 175416.0415 1388.2137 169863.2605 1007.6105 172144.9002 3810.7492 2765.0257 Uric 96 7073.1734 20745.5693 9421.7793 7993.3515 5030.6585 13210.0252 15549.3799 10246.6762 10914.1480 15237.1418 11784.4194 6510.8583 11775.5980 8920.7698 12499.9519 31479.3626 14738.9309 10348.2322 9120.7269 9964.0528 4728.7178 7310.8488 5197.2302 3108.3928 5599.5943 22742.0632 11281.4383 11755.1959 7817.3511 7106.8515 9815.9860 55231.7359 57051.1466 64090.2369 Uridine 111 159763.0238 225655.9069 179145.7382 213970.1398 170209.0390 131682.7989 126500.3851 137150.8434 113485.0730 516941.3137 532643.8380 575632.7198 569667.5454 752889.5019 817931.9767 630297.9871 710708.1784 636149.5729 117618.5107 81682.4875 78690.9948 112978.7851 101477.4852 107796.5700 104141.9457 133458.0479 84181.0743 194234.2828 185871.1864 219595.2789 125986.8738 102870.6228 116265.2793 753.3940 944.4607 16187.9053 23829.7264 16629.4508 17978.1532 17378.8961 18121.6125 745.3153 251.2415 UTP 79 30495171.0800 39646844.7200 29202178.7600 36982735.2400 23911674.1600 25458953.4200 4518302.3300 30174075.4500 6060898.1780 1146541.9670 1148597.9020 1131540.5870 1701988.9100 568919.5469 580248.6078 736966.8783 273194.8906 222843.3197 37217426.1100 17467663.8300 11586687.1800 9487207.8010 7287063.9870 6227259.1680 7077072.1790 6577372.7840 9562740.4330 5409351.4740 2374860.8940 1551154.4760 34819748.2100 33076918.1000 31933573.5500 1361.7197 18822.4598 7154.6494 7437.7442 9785.3193 10427.9073 12500.7303 4704.3198 1296.0041 21473.3268 Xanthine 108 482482.6728 796727.4258 562790.8454 567784.7635 557302.9181 575431.1946 1615719.1200 970224.6112 1523345.5180 1456741.1610 1446061.0670 1519485.0280 1562478.9270 1606936.4020 1882709.1670 1882515.2680 2201848.2060 1778668.3260 691236.4819 1146204.4630 1478975.2840 1059974.6640 1125391.4400 1133493.6270 1219397.8070 1354739.6640 1060526.2060 1799225.5050 1429059.2190 1565402.4790 575920.4459 506839.2548 612208.6529 536.7894 1824.1652 215441.8925 205166.9113 198334.9179 200955.4286 209247.9345 203886.6873 2477.3373 3542.1884 Xanthosine 151 62381.5359 97948.5505 55235.4382 58275.6203 53969.0055 72076.4457 64890.7477 81732.4115 48941.1724 93484.0178 83725.5791 79027.2668 69878.2676 91268.5375 63852.5129 58963.6825 99114.6673 65342.2053 72288.1564 88405.1493 100840.9014 57006.0799 68798.2979 61410.8666 54409.0568 69646.7762 48031.5730 64684.6876 38224.5593 39318.8202 157911.5307 125032.4237 140331.1467 367.6936 623.2526 7051.3084 8330.8695 5159.8655 9956.4162 5383.0718 8804.4235 889.4167 591.0442 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 2.83 2-Hydroxybutyric 57 11266 C05984 2.43 3-Hydroxybutyric 17 441 C01089 2.85 3-Hydroxybutyric 59 441 C01089 2.85 aCD 101 444913 D08846 aCD 161 444913 D08846 7.71 Acetic PAR 176 C00033 3.35 Acetyl-CoA 408 444493 C00024 5.53 Acetyl-CoA 461 444493 C00024 5.53 Acetyl-CoA 79 444493 C00024 5.53 Alanine NEG PAR 5950 C00041 6.32 AMP 193 6083 C00020 5.97 AMP 79 6083 C00020 5.97 Arginine 131 6322 C00062 12.93 Arginine 156 6322 C00062 12.93 Ascorbic 157 54670067 C00072 7.12 Ascorbic 79 54670067 C00072 6.94 Asparagine 113 6267 C00152 6.68 Aspartic 115 5960 C0004 6.58 Aspartic 88 5960 C0004 6.58 Beta-Alanine NEG PAR 6.32 Butyric PAR 264 C00246 2.75 Butyryl-CoA 408 122283 C00136 4.68 Butyryl-CoA 79 122283 C00136 4.68 C75 209 4248455 1.45 CDP 6132 C00112 8.41 Cholic 343 221493 C00695 1.57 cis-Aconitic 111 643757 C00417 8.36 cis-Aconitic 85 643757 C00417 8.36 Citraconic 85 643798 C02226 2.67 Citric 173 311 C00158 8.93 Citric 87 311 C00158 8.84 Citric/Isocitric 111 311 C00158 8.85 Citrulline 131 9750 C00327 7.04 Coenzyme A 408 87642 C00010 6.27 Coenzyme A 79 87642 C00010 6.28 Cysteine PAR 5862 C00097 6.88 Cystine 120 67678 C00491 7.15 Cystine 74 67678 C00491 7.15 dGDP 79 135398595 C00361 7.38 FAD 517 643975 C00016 4.99 FAD 79 643975 C00016 4.98 FAICAR 79 166760 C04734 7.64 Folic 311 135398658 C00504 7.73 Formic PAR 284 C00058 3.63 Formyl-CoA 408 3082032 C00798 6.22 Formyl-CoA 79 3082032 C00798 6.22 Fructose-1,6-bisphosphate 177 10267 C05378 6.91 Fructose-1,6-bisphosphate 97 10267 C05378 6.91 Fumaric 71 444972 C00122 7.39 Glucono-1,5-lactone 129 7027 C00198 5.97 Glucose 1-phosphate 151 65533 C00103 7.43 Glucose 1-phosphate 79 65533 C00103 7.34 Glucose 59 5793 C00031 6.28 Glucose 6-phosphate 139 5958 C00092 7.9 Glucose 6-phosphate 97 5958 C00092 7.89 Glucose 71 5793 C00031 6.28 Glutamic 102 33032 C00025 6.33 Glutamic 128 33032 C00025 6.33 Glycerol 2-phosphate 127 2526 C02979 6.11 Glycerol 2-phosphate 79 2526 C02979 6.1 Glycerol 3-phosphate 127 6.61 Glycerol 3-phosphate 79 439162 C00093 6.7 GMP 79 135398631 C00144 7.73 GSSG 179 65359 C00127 8.11 GSSG 306 65359 C00127 8.1 HEPES 107 23831 3.84 HEPES 80 23831 3.84 HMG-CoA 408 445127 C00356 7.13 HMG-CoA 426 445127 C00356 7.13 Isocitric 117 1198 C00311 9.09 Isocitric 173 8.96 Isocitric 73 1198 C00311 9.09 Ketoglutaric 101 51 C00026 7.07 Ketoglutaric 57 51 C00026 7.07 Lactic 71 612 C01432 3.08 Lactic 87 612 C01432 3.09 Lauroyl-CoA 408 165436 C01832 2.79 Lipoic 137 6112 C16241 1.88 Lipoic 171 6112 C16241 1.85 Maleic 27 444266 C01384 Maleic 71 444266 C01384 3.24 Malic 115 222656 C00149 7.38 Malic 71 222656 C00149 7.37 Malonic 59 867 C00383 6.89 Malonyl-CoA 408 644066 C00083 7.87 Malonyl-CoA 426 644066 C00083 7.87 Mannitol 89 6251 C00392 6.17 Mannose 59 18950 C00159 6.26 Mannose 95 18950 C00159 6.26 Methylcrotonyl-CoA 408 6443760 C03345 6.1 Methylcrotonyl-CoA 79 6443760 C03345 6.1 Methylmalonic 55 487 C02170 6.22 myo-Inositol 161 892 C00137 7.59 Myristic PAR 11005 C06424 1.51 Myristoyl-CoA 408 11966124 C02593 2.79 NAD+ 273 5892 C00006 6.09 NAD+ 540 5892 C00006 6.09 NADH 335 439153 C00004 5.96 NADH 408 439153 C00004 5.96 NADP+ 134 5886 C00006 7.95 NADP+ 408 5886 C00006 7.95 NADP+ 620 5886 C00006 7.95 NADPH 328 5884 C00005 7.95 NADPH 408 5884 C00005 7.95 Octanoic PAR 379 C06423 1.49 Oleoyl-CoA (18:1) 79 5497111 C00510 2.78 O-Phospho-L-serine 79 68841 C01005 7.7 O-Phospho-L-serine 97 68841 C01005 7.71 Orotic 111 967 C00295 3.6 Orotic 67 967 C00295 3.62 Oxaloacetic 87 970 C00036 7.95 Palmitic PAR 985 C00249 1.53 Palmitoleic PAR 445638 C08362 1.48 Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.79 Palmitoyl-CoA (16:0) 79 644109 C00154 2.79 Pemetrexed 297 135410875 D07472 5.77 Pemetrexed 321 135410875 D07472 5.53 Penicillin G 289 5904 C05551 2.74 Phenol Red 195 4766 C12600 1.64 Phenol Red 93 4766 C12600 1.64 Phenylalanine 147 6140 C00079 3.79 Phenylalanine 72 6140 C00079 3.79 Phosphocreatine 79 9548602 C02305 6.89 Phosphoric 79 7.68 Propionic PAR 1032 C00163 3.08 Propionyl-CoA 408 92753 C00100 5.08 Pyroglutamic 82 7405 C01879 3.58 Pyruvic 32 1060 C00022 2.75 Riboflavin 243 493570 C00255 3.03 Sorbitol 71 5780 C00794 6.11 Stearic PAR 5281 C01530 1.48 Succinic 99 1110 C00042 6.81 Succinic / Methylmalonic 73 6.81 Succinyl-CoA 408 92133 C00091 7.52 Taurine 80 1123 C00245 6.43 Trehalose 59 7427 C01083 7.13 UDP 111 6031 C00015 8.08 UDP 79 6031 C00015 8.08 UDP-D-glucose 111 7.57 UDP-D-glucose 79 7.57 UDP-N-acetyl-D-glucosamine 79 445675 C00043 6.84 Uric 124 1175 C00366 5.59 Uric 96 1175 C00366 5.6 Uridine 111 6029 C00299 3.71 UTP 79 6133 C00075 8.9 Xanthine 108 1188 C00385 4.29 Xanthosine 151 64959 C01762 5.27 METABOLITES_END #END