#METABOLOMICS WORKBENCH dmukha_20240821_164739 DATATRACK_ID:5138 STUDY_ID:ST003429 ANALYSIS_ID:AN005631 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 Fasnall that
ST:STUDY_TITLE was manufactured by Enamine
ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with various concentrations of
ST:STUDY_SUMMARY Fasnall for 24 h. The drug was manufactured by Enamine
ST:STUDY_SUMMARY (1-benzyl-N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine,
ST:STUDY_SUMMARY EN300-14327544).
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 - 04 BT-474 Fasnall 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0.1 uM cells.mzML
SUBJECT_SAMPLE_FACTORS - 11 BT-474 Fasnall 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0.1 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS - 18 BT-474 Fasnall 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0.1 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS - 07 BT-474 Fasnall 10 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 10 uM cells.mzML
SUBJECT_SAMPLE_FACTORS - 14 BT-474 Fasnall 10 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 10 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS - 21 BT-474 Fasnall 10 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 10 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS - 05 BT-474 Fasnall 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 1 uM cells.mzML
SUBJECT_SAMPLE_FACTORS - 12 BT-474 Fasnall 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 1 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS - 19 BT-474 Fasnall 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 1 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS - 08 BT-474 Fasnall 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 20 uM cells.mzML
SUBJECT_SAMPLE_FACTORS - 15 BT-474 Fasnall 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 20 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS - 22 BT-474 Fasnall 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 20 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS - 09 BT-474 Fasnall 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 40 uM cells.mzML
SUBJECT_SAMPLE_FACTORS - 16 BT-474 Fasnall 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 40 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS - 23 BT-474 Fasnall 40 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 40 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS - 06 BT-474 Fasnall 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 5 uM cells.mzML
SUBJECT_SAMPLE_FACTORS - 13 BT-474 Fasnall 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 5 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS - 20 BT-474 Fasnall 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 5 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS - 03 BT-474 Fasnall 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0 uM cells.mzML
SUBJECT_SAMPLE_FACTORS - 10 BT-474 Fasnall 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS - 17 BT-474 Fasnall 0 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS - 25 BT-474 Fasnall 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0.1 uM med.mzML
SUBJECT_SAMPLE_FACTORS - 33 BT-474 Fasnall 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0.1 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS - 41 BT-474 Fasnall 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0.1 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS - 29 BT-474 Fasnall 10 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 10 uM med.mzML
SUBJECT_SAMPLE_FACTORS - 37 BT-474 Fasnall 10 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 10 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS - 45 BT-474 Fasnall 10 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 10 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS - 26 BT-474 Fasnall 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 1 uM med.mzML
SUBJECT_SAMPLE_FACTORS - 34 BT-474 Fasnall 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 1 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS - 42 BT-474 Fasnall 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 1 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS - 30 BT-474 Fasnall 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 20 uM med.mzML
SUBJECT_SAMPLE_FACTORS - 38 BT-474 Fasnall 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 20 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS - 46 BT-474 Fasnall 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 20 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS - 31 BT-474 Fasnall 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 40 uM med.mzML
SUBJECT_SAMPLE_FACTORS - 39 BT-474 Fasnall 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 40 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS - 47 BT-474 Fasnall 40 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 40 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS - 27 BT-474 Fasnall 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 5 uM med.mzML
SUBJECT_SAMPLE_FACTORS - 35 BT-474 Fasnall 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 5 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS - 43 BT-474 Fasnall 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 5 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS - 24 BT-474 Fasnall 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0 uM med.mzML
SUBJECT_SAMPLE_FACTORS - 32 BT-474 Fasnall 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS - 40 BT-474 Fasnall 0 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-BT-474 Fasnall 0 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-Blank.mzML
SUBJECT_SAMPLE_FACTORS - 49 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-Blank (2).mzML
SUBJECT_SAMPLE_FACTORS - 28 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-Bottle medium.mzML
SUBJECT_SAMPLE_FACTORS - 36 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-Bottle medium (2).mzML
SUBJECT_SAMPLE_FACTORS - 44 Bottle medium Sample source:NA | Sample Type:Medium | Drug Treatment:10 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-Bottle medium (3).mzML
SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-DMEM_F12 no adds.mzML
SUBJECT_SAMPLE_FACTORS - 48 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230303 Dima BT-474 Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230303 Dima BT-474 Fasnall-DMEM_F12 no adds (2).mzML
#COLLECTION
CO:COLLECTION_SUMMARY For intracellular metabolite samples, the medium was aspirated, and cells were
CO:COLLECTION_SUMMARY washed with PBS volume matching the volume of the medium. Metabolites were
CO:COLLECTION_SUMMARY extracted with ice-cold 80% methanol. The volume of the solvent was 500 µl per
CO:COLLECTION_SUMMARY 6-cm Petri dish (scaled according to the ratio of surface areas for other cell
CO:COLLECTION_SUMMARY containers). After adding the methanol solution, cells were scraped from the
CO:COLLECTION_SUMMARY plates, and all the content was transferred to Eppendorf tubes.
CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt
CO:SAMPLE_TYPE Breast cancer cells
CO:COLLECTION_METHOD 80% methanol extraction
CO:STORAGE_CONDITIONS -80â
CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes
CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes
#TREATMENT
TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated
TR:TREATMENT_SUMMARY with various concentrations of rotenone for 24 h.
TR:TREATMENT_COMPOUND Fasnall (1-benzyl-N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine,
TR:TREATMENT_COMPOUND Enamine EN300-14327544)
TR:TREATMENT_VEHICLE DMSO
TR:CELL_GROWTH_CONTAINER 6-cm Petri dishes
TR:CELL_MEDIA RPMI-1640
TR:CELL_ENVIR_COND 37C, 5% CO2
TR:CELL_PCT_CONFLUENCE ~70%
TR:CELL_MEDIA_LASTCHANGED 24 h before collection
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Intracellular metabolites were extracted with ice-cold 80% methanol, and medium
SP:SAMPLEPREP_SUMMARY samples were extracted with 100% methanol. The samples were centrifuged at
SP:SAMPLEPREP_SUMMARY 18,000 g 4C for 20 min. After transferring the supernatant to new tubes,
SP:SAMPLEPREP_SUMMARY centrifugation was repeated with the same parameters.
SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt
SP:PROCESSING_STORAGE_CONDITIONS 4â
SP:EXTRACTION_METHOD 80% methanol
SP:EXTRACT_ENRICHMENT None
SP:EXTRACT_CLEANUP None
SP:EXTRACT_STORAGE -80â
SP:SAMPLE_RESUSPENSION None
SP:SAMPLE_DERIVATIZATION None
SP:SAMPLE_SPIKING None
SP:SUBCELLULAR_LOCATION Intracellular metabolites and medium metabolites
#CHROMATOGRAPHY
CH:INSTRUMENT_NAME Shimadzu 20AD
CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um)
CH:COLUMN_PRESSURE 900-3000 psi
CH:COLUMN_TEMPERATURE 40
CH:FLOW_GRADIENT 0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min,
CH:FLOW_GRADIENT 80% B
CH:FLOW_RATE 0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1
CH:FLOW_RATE min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min
CH:INJECTION_TEMPERATURE 4
CH:SAMPLE_INJECTION 1-5 ul
CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate
CH:SOLVENT_B 100% Acetonitrile
CH:CHROMATOGRAPHY_TYPE HILIC
#ANALYSIS
AN:LABORATORY_NAME Schug's Lab
AN:ANALYSIS_TYPE MS
AN:ACQUISITION_DATE 03/03/2023
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 04 BT-474 Fasnall 0.1 uM cells 11 BT-474 Fasnall 0.1 uM cells 18 BT-474 Fasnall 0.1 uM cells 07 BT-474 Fasnall 10 uM cells 14 BT-474 Fasnall 10 uM cells 21 BT-474 Fasnall 10 uM cells 05 BT-474 Fasnall 1 uM cells 12 BT-474 Fasnall 1 uM cells 19 BT-474 Fasnall 1 uM cells 08 BT-474 Fasnall 20 uM cells 15 BT-474 Fasnall 20 uM cells 22 BT-474 Fasnall 20 uM cells 09 BT-474 Fasnall 40 uM cells 16 BT-474 Fasnall 40 uM cells 23 BT-474 Fasnall 40 uM cells 06 BT-474 Fasnall 5 uM cells 13 BT-474 Fasnall 5 uM cells 20 BT-474 Fasnall 5 uM cells 03 BT-474 Fasnall 0 uM cells 10 BT-474 Fasnall 0 uM cells 17 BT-474 Fasnall 0 uM cells 25 BT-474 Fasnall 0.1 uM med 33 BT-474 Fasnall 0.1 uM med 41 BT-474 Fasnall 0.1 uM med 29 BT-474 Fasnall 10 uM med 37 BT-474 Fasnall 10 uM med 45 BT-474 Fasnall 10 uM med 26 BT-474 Fasnall 1 uM med 34 BT-474 Fasnall 1 uM med 42 BT-474 Fasnall 1 uM med 30 BT-474 Fasnall 20 uM med 38 BT-474 Fasnall 20 uM med 46 BT-474 Fasnall 20 uM med 31 BT-474 Fasnall 40 uM med 39 BT-474 Fasnall 40 uM med 47 BT-474 Fasnall 40 uM med 27 BT-474 Fasnall 5 uM med 35 BT-474 Fasnall 5 uM med 43 BT-474 Fasnall 5 uM med 24 BT-474 Fasnall 0 uM med 32 BT-474 Fasnall 0 uM med 40 BT-474 Fasnall 0 uM med 01 Blank 49 Blank 28 Bottle medium 36 Bottle medium 44 Bottle medium 02 DMEM/F12 no adds 48 DMEM/F12 no adds
Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 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 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 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 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: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:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM Fasnall Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | 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:10 uM Fasnall Sample source:NA | Sample Type:Medium | Drug Treatment:10 uM Fasnall Sample source:NA | Sample Type:Medium | Drug Treatment:10 uM Fasnall Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA
aCD 101 164.2056 162.1410 175.2224 151.7840
aCD 161 175.6636 176.5475 364.7195 329.7274 177.1337 175.9639 177.7965 175.5661 180.2018 357.7249 179.7199 182.3117 324.9901 480.8916 175.7734 186.8353 348.0997 163.1866 170.8407 177.7790 272.0433 140.7548 148.8002 603.4386 277.5483 149.0679 151.3667 138.1732 141.8765 464.0261 309.7802 273.0478 318.1241 289.9043 632.7778 552.0587 315.6324 338.6269 146.9675 282.8276
Acetic PAR 1422454.6800 3078396.3140 100614.8054 2272392.3740 2036508.9170 2863284.3990 2924026.2860 3404110.6300 3920872.1480 2381380.7610 2548591.4690 2412846.4030 2636587.5940 2322059.3720 2901656.9510 415041.8614 2404733.7580 3153318.1440 6405062.7520 5148188.5880 51968.7444 991356.7242 327807.9644 1109489.7410 2167953.8070 1468480.8460 1872396.0440 497305.3727 491694.9101 1506698.6530 1692706.3880 1669749.0590 2016384.8220 1572145.8160 1064665.4140 1707853.1880 1992131.5370 1586480.3940 2578197.0660 1753989.1470 1338292.7640 775694.6908 807697.1175 678770.1592 1501282.5420 1777172.4650 1426305.1610 3274674.0450 3857229.4200
Acetyl-CoA 408 1140138.7510 1072547.6440 1251840.8160 989945.3175 989888.4805 982140.3913 1082559.2880 987361.0645 887210.0894 796102.3737 866795.5330 1183778.5380 917394.3031 854478.3737 789964.7213 1115699.5270 1036593.7370 1095182.5950 1197151.0610 1116304.9060 1061848.9680 327.7308 226.2746 157.8485 167.9427 151.9700 77.9988 74.4643 150.0873 84.3162 235.4195 75.5641 302.8627 79.9913 65.9176 76.7465 67.9555
Acetyl-CoA 461 837462.9508 764921.7712 941769.4675 760078.9630 739315.0191 749934.7316 840941.5728 768734.7007 686070.3935 618495.6394 622652.4651 907882.0774 665315.9420 627173.4819 622994.7651 814024.4650 762962.4502 858363.5827 887991.1095 869005.2330 822720.7101 297.5017 153.7596 74.5443 74.4943 75.5913 175.2373 72.7734 175.3665 81.9237 78.5533 147.9524 397.4194 79.3759 66.2072 76.4752 152.3711 77.8586 73.8543
Acetyl-CoA 79 3021196.8860 2525430.6020 3106925.6160 2472852.0970 2295937.6480 2522782.3560 2661800.8540 2542344.0610 2266252.4450 2036417.7270 2185851.1860 2861548.5200 2127054.7500 2122790.2610 1915973.9200 2794952.4400 2797332.7100 2634897.4110 3062906.3520 2834793.5990 2601624.4320 2021.0756 314.3095 1250.0189 1169.1058 615.1154 1250.9913 2035.3285 647.1228 716.6324 1079.4155 1023.9711 1116.6763 1163.8739 782.3699 811.5946 1339.2027 912.5649 891.2012 2274.6300 532.2882 956.7137 825.5235 819.3476 496.6385 861.0792 1801.3555 301.3475 917.2575
Alanine NEG PAR 49409489.0800 50670818.3100 55000725.6300 48229362.7100 47736448.4900 51532081.9600 53746130.0400 52433196.9800 50783339.2900 45254621.9800 49172407.9200 65918553.2100 47352932.1000 46870102.2200 47846892.6900 48215269.2500 47329023.0400 47923123.9100 52521290.7500 49931413.3700 49314961.0400 4012078.3110 4083616.0180 3966400.2690 3833092.7320 4340772.2660 3775477.7550 5204820.3660 5248294.4130 4984351.6830 3942837.5940 3983083.0650 4480985.2250 3961096.4410 3869384.1450 3940257.1830 3793798.6640 4019943.5350 4160061.9370 3519843.6490 3836608.5740 3407113.2010 2542.0263 11269.3847 326035.2796 248839.4634 375503.9925 1143395.7270 1185724.6240
Arginine 131 42901431.8700 34299884.0300 33048654.1000 84873320.0500 78835859.6900 85576477.7200 42332877.8300 36620981.2400 42674180.6500 89274733.1000 96550818.2800 117719389.4000 129566832.4000 125456813.5000 129084450.3000 56734532.4100 61726300.5600 71872438.2700 33977567.5800 38698234.4600 41033569.6200 75448947.9600 76630213.4600 76513259.7700 81511030.0400 83822183.7100 82797822.0300 80326767.7000 79766199.8600 76926374.0000 80817977.3100 81430184.3800 82707161.9500 83995392.3000 80620671.9500 80862305.5700 82238993.3200 84754577.8000 81825803.2600 74747249.0400 81523121.4600 78048188.3200 111764.5280 161835.8316 91389511.5600 85962688.4600 90444991.1200 57978597.5200 55652394.5800
Arginine 156 2620182.0720 2108436.6430 2039599.1230 5511818.5990 5064266.2660 5542173.4500 2593825.6120 2223518.2930 2635110.7100 5788174.8890 6366555.2400 7906510.3720 8861190.8720 8429989.9010 8774496.4150 3548632.6780 3899233.2040 4562198.3900 2080116.8560 2375211.3450 2530478.3290 4802595.2290 4866984.2350 4873339.5330 5192999.5910 5388798.9260 5258587.5370 5118831.5790 5098209.2960 4932480.8120 5183884.1410 5222757.6290 5335218.7310 5349528.0880 5103808.7760 5144860.3160 5256720.0720 5440562.1340 5273939.0370 4830949.1780 5224004.7550 5022132.4050 8754.5608 13010.4705 5896801.0290 5512739.2510 5823028.6120 3628725.7700 3463798.3260
Ascorbic acid 157 309292.5600 314563.5031 364132.7128 216854.3754 225295.0990 250882.5177 310399.5041 304831.7943 281873.6649 234732.5788 245655.8566 312324.3079 243005.9950 218652.7681 206690.7022 238508.1357 227688.9676 223823.2639 325044.4961 313594.8863 330678.6818 23054.4009 33781.5585 12960.9433 25120.2582 24659.1561 45286.9682 56013.5395 54948.8290 27737.6566 13845.1019 22913.0316 42317.2158 18352.1538 19874.5525 19395.6829 52628.3561 27374.0121 21747.0025 59763.3428 31826.7817 37758.3940 18328.5341 27869.2406 22307.5730 24310.2411 23672.3790 63487.4819 77689.6302
Ascorbic acid 79 3866.0143 6283.9336 5119.7842 13358.6096 12813.4713 10774.5226 25586.5871 2085.5511 9445.1545 44453.7200 7165.0973 11304.1338 13479.8995 14782.2494 14041.2090 9737.4561 9077.0174 5062.1012 4939.9811 12469.2497 7991.9463 59145.2458 9433.0441 13351.3831 10774.1553 6998.5354 15128.4295 14488.3360 5127.1522 4560.6872 2608.0562
Asparagine 113 25027443.2700 20709275.9900 26188185.4700 15421673.2500 13800084.3000 13895205.3300 17289150.8900 16399836.3000 16616485.2000 17843033.1200 17731187.2900 25408560.7800 26707163.0000 26372443.4300 27497253.5700 9585142.0160 10653065.7700 11754929.5300 27569126.0500 27346240.0900 28481165.3300 9832003.3220 10217319.4000 10774151.2500 11672513.1500 12270997.1900 12030046.7300 11189883.4500 11353546.2400 10861434.4400 10896624.4400 11772974.0500 11406889.6400 11512893.4400 11562221.2300 11179327.7700 11366520.1000 11868999.0900 11616656.1300 9815828.1180 10936123.1500 10582454.8700 1883.8071 1589.5660 12708846.5500 12446781.4700 12690741.9700 2059510.0100 2000445.4650
Aspartic 115 19326105.2000 21173480.9900 19570798.2100 10812111.0400 11252028.7700 10611954.7300 17611168.5500 15521613.7600 11341586.4800 10819547.4000 11974925.9400 11772457.5900 14135029.7800 14774166.8400 14467647.3900 8604372.2380 9035234.1250 10234520.0600 20590051.6800 19638991.4000 19776197.1400 9968272.1530 9996470.0660 10034575.8800 10396855.8800 10663292.1100 10001316.5300 10946146.8300 10699622.2900 9784698.1960 10575997.0200 10293965.6000 11024178.9400 10227174.0700 10932180.2500 10402394.4800 10782222.8100 10548299.9600 9964204.2530 10377298.5600 10063329.7800 10417236.6700 657.6745 6897.0746 11544257.6600 10661015.7300 10542223.1500 4124845.2640 3939312.1040
Aspartic 88 68191131.2500 74266171.5600 70826104.6600 41130736.0900 42657896.2200 41401534.6000 64251142.0300 60160785.6100 43995929.8500 41924371.3800 46316769.0500 44577243.0200 50791129.2800 51537081.6500 55205339.8800 33499492.4800 34734681.1300 39864659.3900 75576575.1800 71468338.3900 72229048.5600 39571090.7100 38806602.1200 38653828.2600 40262196.8900 41003058.0600 40685455.6200 42347118.9400 39065645.8900 40187034.9600 38157350.8600 39961519.7700 44905935.1900 41101289.3500 41564151.2200 40013423.1400 42484198.4600 41513929.0400 39820139.7600 40127389.6200 42491493.4700 40641241.9400 5144.9807 32769.5437 44530266.9600 41596754.5800 42339394.2300 16594863.5000 15534284.2800
Butyric PAR 7777016.8680 6999582.1260 7903094.7970 5384516.3690 6303687.2240 6341665.0720 8986469.5030 8215182.0140 8795006.5160 4509221.7050 4926511.6330 5653344.2900 3647164.4150 3656287.4420 10509.2427 6948741.5070 5993324.9390 6460756.1250 7191302.3770 6638849.7320 6847657.5640 1651054.2300 1787501.9980 1712086.9450 1290920.9920 1525388.8510 1264849.4990 1949613.4080 1932506.0680 1963055.4950 1061291.6720 1169964.7470 1250577.3400 845778.6945 760704.2680 704947.8588 1489230.1250 1624559.5310 1557831.1780 1626490.0420 1753503.7140 1621070.6090 326455.8588 173116.3701 59638.7357 48863.0423 94146.0465 3036618.3700 3201645.2400
Butyryl-CoA 408 241013.9218 251389.8330 234034.9207 186184.4682 188958.0479 193673.5285 240277.7852 206392.6097 210185.6299 145748.6087 163000.5910 177728.9871 97448.8078 83467.5577 72805.7209 255503.7639 240653.9757 230138.4675 280811.6011 259936.4502 249363.8358 303.1403 136.2677 110.5222 147.0689 210.3814 155.4471 418.3517 122.3971 106.9183 132.7477 100.0234 513.1024 41.6880 63.6207 255.8517 547.1973 126.5054 351.4661 505.4930 123.3227 332.9284 97.2310 446.8385 85.8078 321.0026 134.3210 121.6570
Butyryl-CoA 79 594394.9938 546795.0507 598688.2018 485405.6650 460071.9683 500837.1970 648680.5754 506548.0924 490941.4939 340138.4755 351500.3159 392825.8929 241954.8647 194042.8859 184427.4539 637464.3192 611928.5281 518923.0868 682220.6299 595688.5943 573878.3768 761.7075 938.7662 1221.4488 1958.6444 1084.8527 916.7673 836.0089 1528.5612 1214.1362 1259.4547 1595.5334 1225.3554 1017.1214 838.3441 931.6129 778.6329 684.1503 674.9005 822.4668 1834.6012 1047.6778 420.0071 627.0879 1173.8298 1139.0344 1210.4428 247.2445 543.0161
C75 209 28234.2658 13752.4185 13493.5199 14454.5554 25761.7604 27634.6619 41016.2179 20964.2257 24480.4056 8673.2775 17485.2783 22115.5773 20996.9644 13577.0027 12580.3913 15140.1384 17970.2929 29561.6123 21871.4811 24596.0594 28901.1202 2528.1834 5427.4162 4120.1955 6858.2156 3325.4335 6744.2982 8318.8868 9944.5340 3103.5023 3652.9386 3621.3404 5040.2803 3079.5198 5430.1440 7580.5442 2814.5611 2731.8766 2881.2419 9108.4700 5018.5878 10347.6218 7915.8011 2249.2203 6177.9994 6168.6950 4681.0652 10445.3451 4807.1753
Citric 111 271670381.0000 33235066.2900 38995153.1200 42551214.7100 27978857.8200 29230179.9700 32130733.4800 27218651.6400 28695155.6900 28199883.3100 75804229.4200 52991501.3500 47453563.8300 257432821.2000 2123198.6110 1410427.3730 6162319.4680 2933633.5040 5620.0353 13718.2231 8884.5490 8915.8793
Citric 173 3009914.0300 3536916.0070 3824942.1240 24430347.5200 2548438.8350 2720183.8780 2894474.3040 2510277.5130 2574862.9940 2502866.5160 6690469.2860 4772847.3550 4310285.2820 427586.5866 260407.9684 210312.7931 189581.2964 124087.1781 103516.1007 368943.8963 218275.9656 130076.4440 202207.6688 118857.0523 119349.3531 148734.1273 145064.2182 126535.6271 274713.6941 175702.2545 608254.5121 287193.2615 196096.6482 3281.4838 235608.2806 120707.3390 58205.5523 15928.2819
Citrulline 131 203382.8821 186093.9967 192679.5901 444390.7742 374871.9523 340704.5047 187124.2834 152768.3602 176992.7733 487060.9796 497872.4905 624284.6362 686631.9592 722890.6434 758761.8060 241153.5123 315138.5994 306652.0549 200873.9513 189357.1784 202597.2807 217237.5989 206915.8855 227828.8869 228111.9546 237336.8156 227868.9785 234462.8360 219531.7911 217562.4643 208816.6519 221402.3641 221800.3711 226645.2794 222214.2349 233290.7145 203886.0440 227508.6053 213205.0847 208268.0525 236892.0379 202147.6776 1674.0861 3064.0970 82033.0207 82484.9874 80093.2078 14320.4016 15897.6225
Coenzyme A 408 1308213.3190 1445035.5190 1335298.0300 1725496.6880 1689359.5030 1513276.9910 1359194.8790 1264891.2860 1126250.2280 1672779.6380 1554439.2390 1790988.6300 971665.4375 938888.8338 843109.0201 1404161.0490 1487849.1000 1504533.5600 1265102.7900 1132026.3200 979841.9597 1079.4002 397.2020 421.1047 210.8101 215.1300 210.9972 2103.8414 1801.7100 309.9280 321.7526 99.9688 520.7682 597.3954 404.0516 622.3517 4120.2392 205.7878 429.3322 4486.5447 701.8855 505.7214 482.7809 99.7596 962.1003 846.4434 220.8070 306.6454 397.7738
Coenzyme A 79 3619180.8110 4065125.0390 3658619.0610 4686790.4400 4661965.3000 3966663.6090 3738328.7040 3736548.2670 3079857.1340 4834630.7990 4446775.4310 4653914.6650 2668608.9590 2725902.6040 2339090.8370 3939201.7100 3974656.6920 4014720.4660 3485898.8060 3147663.3910 2653448.5130 3784.2251 1866.7635 2418.0430 3058.9281 2118.2661 2530.9784 2706.6447 2566.8418 2044.1861 5482.9004 2126.0804 1563.9761 2570.7883 2901.2089 2270.2972 7270.8686 3540.3468 955.5747 8559.8578 2250.7870 1574.3399 963.9406 1467.1781 6136.4432 1178.0149 1215.4630 1506.4163 1940.2955
Cysteine PARENT 689822.4956 1263873.4850 556612.2430 426794.9275 415827.6697 407847.8960 1333807.4880 886112.1549 622126.5882 354685.4840 467877.0308 458092.2797 357978.4427 250625.6127 114338.2611 801139.0895 443387.4466 524492.6016 369389.2520 591725.4958 372196.1869 50438.7959 191987.2191 37020.8098 106386.0887 40952.4801 28589.4344 62354.2478 155321.1891 53484.6172 177489.1095 95026.2638 137568.7058 195308.0158 240298.7512 8307.6615 101854.1522 146689.5395 34905.4572 201648.6290 87036.2242 199433.2375 21506.7723 15611.4318 15580.7021 9206.9310 9543.5093 559807.3736 25520.0831
Cystine 120 328349.6272 137275.9636 140450.6216 1461418.2920 1795171.8490 3051619.4820 269213.9646 270692.6408 948351.7611 1796470.0140 1755676.7960 1191541.0380 5440585.6930 4409319.7030 4409599.9340 1137590.1840 761925.1086 1309162.6460 115474.3194 136328.8534 262992.5557 32135762.2300 32739195.0300 32833122.3800 34940540.5800 35542786.9500 34812063.6700 34681091.5300 35410173.1000 32608924.3300 35751753.3800 34275659.3700 35054793.6600 35153923.2600 35748279.5000 35332075.0500 34978352.2000 37431315.3000 35156882.9200 32048211.1500 35757006.9600 33928731.5100 7472.1014 12062.1231 41392222.1200 39471367.9500 40017027.4300 6236342.4370 6517526.1310
Cystine 74 101362.6693 33361.2678 39040.1865 407436.1645 548651.7490 927047.1033 82534.8531 84268.4212 281063.8847 550118.5094 540974.4979 363123.9982 1614745.8520 1358414.3910 1317019.7210 359267.5002 234766.3266 378625.8784 43182.9458 45548.8389 77986.5595 9657553.4190 10010923.9700 10069403.2700 10396468.8400 11110658.3500 10440759.2600 10410518.7500 9823121.4990 10137244.3300 10783034.5600 10488490.0800 10041178.5900 10379307.0400 10597456.9500 10213097.2600 10763759.0000 11158459.2700 10877510.2300 9568829.7140 10396465.8900 10025843.7000 3386.0865 4105.4027 12751153.5800 12423087.7600 11720546.9000 1910015.9000 1923015.8660
FAD 408 313973.3122 274416.1207 327033.5572 210036.5929 201261.7804 203071.2835 336470.7751 268174.0928 257301.4107 185184.6225 199451.4715 236895.4672 167398.4879 155013.6026 136127.2138 245635.6990 220621.8030 227505.1822 312042.3653 266572.2106 278925.3633 229.4182 593.9806 394.9625 341.4640 679.4687 748.6062 719.9553 560.7750 905.9814 1216.8601 508.7573 390.3838 1324.9022 419.3769 617.6273 865.7916 1061.9464 690.8876 950.4612 460.4413 828.7724 40.7877 101.1912 736.2684 392.0103 821.5147 303.9728
FAD 79 4578032.7450 3783734.1490 4629292.7700 3132761.1690 2865363.1190 2768008.8850 4647435.4960 3895139.8380 3634545.9080 2545085.0670 2813892.2690 3284113.9500 2339466.7270 2214398.3240 1917520.3290 3565357.7000 3115243.2090 3240740.4180 4601930.6420 3792722.5900 3710715.0230 3831.5288 3500.5508 6622.0013 3825.4518 5012.1424 4602.2842 6234.6206 5724.2059 4366.2216 6162.2685 4466.5940 5529.5197 5974.2858 3524.9222 6456.9095 7831.3930 5174.1473 4557.7311 4613.7908 2304.5469 6590.9166 1172.0014 1158.3351 6009.8956 4642.2825 3318.4357 576.3498 2922.2158
Folic 311 188464.5598 135643.5781 105673.7415 199925.2507 180598.9725 295751.4369 186513.1345 148801.1544 199798.1520 133950.5150 187943.8842 169513.6207 259544.8366 193699.1840 215649.0538 167771.0175 133079.2732 225171.1874 116294.7533 136353.2151 135079.0527 794208.1356 837086.5931 867568.0527 846053.1951 884389.4722 767731.7746 833454.1769 823176.6004 807168.2342 807959.4776 799639.0125 783886.8508 829955.3339 827170.9403 794967.8813 804107.2034 796571.9167 784361.5813 805791.8940 893554.3166 873583.4478 2184.1900 4221.4590 751278.9680 799484.3462 790054.2263 1803867.2780 1928692.4120
Formic PARENT 1644758.3500 1127196.9880 1774016.7130 1129616.7650 845188.4582 1120671.4790 1177979.5860 1429107.9120 1507587.8320 457836.8794 624451.4121 302926.7503 1267667.6560 2613116.1770 2750017.5440 2940275.5770 1789587.9830 1672582.3340 975967.5239 2420348.6940 1722079.3660 1316756.1520 1114803.7320 998231.0921 1624516.6650 1417454.6250 1017012.4670 1196410.7830 1109793.6500 969401.2957 1384705.3350 1089956.9710 1230567.0920 1788006.5880 1199242.0470 1413037.2890 1238870.9030 1253452.8660 1143319.7670 1887127.6300 2000219.6060 1158067.1050 311448.2392 495920.6155 1182449.2830 1010778.0190 811936.9948 4782777.0110 3284302.0260
Fumaric 71 7681407.3570 7727183.9630 8633829.6910 2468232.3720 2225736.0320 2065662.4070 8468844.9550 7520746.3290 7102180.6580 2151569.3650 2348582.6280 2808013.0190 1829799.8750 1540394.1820 1423829.9270 2381630.4620 2491958.9660 2527363.7270 7899743.3920 7394267.4990 7560748.7660 287504.5136 259011.5702 219346.6738 260137.6543 341805.1072 257936.5461 325454.3054 225035.8133 274971.5152 249938.9379 419724.0392 503213.9141 195952.6192 273334.6346 284868.0385 291426.2757 311389.6688 345318.5032 133924.6060 190228.4748 139864.8205 23191.5338 36828.7866 110556.6078 75796.3624 93285.4609 60149.6355 69466.7067
Glucose 59 22746795.0400 15324367.0200 11674597.4800 15516724.7700 12777459.1300 17664487.3200 18943145.0800 14044281.1700 16550782.4400 11630616.9800 16024897.3100 10351360.1000 27402972.8400 19944930.2400 21589407.9600 10191237.7200 8692145.0320 15140935.4700 13380790.3500 16821212.1800 19095077.4400 97990269.9300 103124031.1000 105741484.2000 61319386.9400 58183217.7500 62937778.7900 87593301.0000 75129215.6500 83974410.2700 68218541.9300 68928120.6700 56510056.8300 88358539.4800 84317306.8400 87550809.3500 55796732.6300 57798530.1300 50512815.7900 105714423.2000 115098114.9000 110288051.5000 12238.4146 28265.5528 135338612.0000 133400164.9000 134357930.7000 185731705.5000 186344426.3000
Glucose 71 8063767.8810 5551229.6880 4246316.1430 5544918.4510 4732549.9380 6348209.2150 6749982.1430 5103784.9170 5969946.1470 4277012.4790 5769769.3990 3708682.4850 9882917.7960 7234134.7770 7778162.5440 3644391.9880 3098963.8640 5424483.9650 4814615.9020 6049240.0670 6863765.6010 37218778.3200 39054408.7200 40100285.3100 22440508.2900 20884622.0900 23252296.1400 32323141.4000 27576631.3000 30754943.1500 25279012.6200 25090975.7000 20465902.5000 32764086.7300 31413614.0000 33048685.6300 20282013.0400 21518601.8700 18155212.8200 40205496.1600 44717484.9100 42630019.7400 735.4347 3948.4255 53421614.8200 52981357.3300 53266332.8400 79554676.7700 78621935.7600
Glutamic acid 102 151136551.8000 159132486.4000 152524213.3000 102333147.8000 94543135.8000 89580552.0900 145993404.6000 135422866.3000 118887776.6000 98662467.3400 108113354.6000 115829216.9000 117780354.3000 120257720.8000 120014439.8000 89454751.6000 92086643.1000 99092135.6200 155228174.3000 153654104.0000 152067990.5000 79646886.3000 74284128.9800 76395499.5500 65850056.1600 66751000.0700 68007133.0500 74044193.2800 68802562.7600 68651198.1800 68505990.9800 69869489.2200 64829007.8100 73300300.4300 70882720.3800 72828926.7800 66062918.8000 64434760.6300 60449703.1100 82298947.7900 78913144.9400 75584660.0700 25816.0914 17815.6332 65464204.5100 64772665.2900 67337484.0200 27609654.9300 29028128.8400
Glutamic acid 128 69588895.3000 75878820.3300 69490141.7900 40019004.5600 33803851.5700 31869873.4100 65216502.8600 58561461.2800 48810003.1700 39332413.0300 42200337.2500 46070067.4400 49051832.0000 48553144.0200 49887018.8100 31486464.1900 33965002.6000 36110553.4000 71806809.4900 70704229.3700 72275752.1100 26864915.8300 25666237.0900 25906257.8400 22205772.8600 23184649.9600 23041697.6800 25738418.6100 24453812.8100 24204615.9300 24219585.6900 22821359.1200 22937616.2600 26223238.0700 25569339.7400 25554973.8800 21573693.5000 21926685.4600 19631631.5700 29375264.2600 29074022.1000 27366398.8300 3820.1732 2183.9432 24898101.8600 21600598.5200 21922486.8600 8074787.5810 8481562.7210
GSSG 179 494069.4813 689079.6526 343300.0278 381458.0007 262381.7990 353376.1800 842113.7883 442003.9118 305581.5888 186954.1321 311017.6583 209869.0134 126238.6683 137852.5031 132928.5149 334344.2173 316327.9579 407023.7677 516055.1334 352956.7781 437928.2416 1303.2185 337.6910 101.6980 303.3134 372.4981 680.2834 230.3969 66.9932 237.1619 34.0854 106.8729 314.7505 66.1543 1454.4150 201.2900 32.5146 31.0904 748.9522 224.7037 133.6723
GSSG 306 5547897.3920 7254469.5100 3755101.5900 4084891.3770 2790733.8560 3670078.4830 8924393.8600 4786554.5910 3328673.7260 2038657.2360 3310803.5970 2181100.3130 1402981.8220 1554443.7620 1519379.2240 3508661.5310 3389033.5440 4268283.6850 5285609.6540 3949581.9310 4872400.5770 4175.5048 3118.3491 1905.7619 3502.3364 3749.6459 608.3122 5804.8905 3600.3751 1810.3276 4309.7499 2103.9305 1355.0415 2410.8318 1054.8279 2424.8925 4644.9517 2047.6662 978.2855 7822.2109 3372.6366 2917.6964 1310.1421 1034.3176 6759.0364 5159.0033 4275.5271 677.7089 465.4119
HEPES 107 269841.6814 256096.3614 272480.5672 257728.9680 239063.6732 244970.7205 253712.5017 242466.0798 266723.8597 198012.7866 191778.3456 262291.1513 246588.6605 225255.7739 211669.9793 211176.7416 199082.7548 189643.0299 272508.1282 220482.9295 270483.2195 179493.4718 177695.0382 153380.1072 176623.5744 208454.1491 176476.6978 182916.3052 167770.3779 158828.1879 159642.8944 162534.4460 172554.9652 162896.2485 171841.1709 172347.7608 157443.9453 161484.5793 139976.8151 186586.8675 186520.0024 173873.5408 935.6281 581.1268 803.9883 1935.3529 907.3526 1759315.1060 1707638.2530
HEPES 80 10132969.3100 10046988.1600 10254656.4300 9404479.9830 8714344.0110 9890810.0560 10204730.4300 9773654.3690 9145942.9230 8329858.2750 8989005.2960 10265580.0000 9669988.4070 8604537.1010 8977358.3260 9214591.6080 7830611.2050 9242592.0580 10156169.8400 9681467.7060 9862068.5120 6696986.0530 6697448.6040 6666009.6090 6870104.1950 7228900.8720 6889665.7860 6917633.0480 6288602.7530 6740041.8440 6253135.0790 6622162.3350 6483008.3370 5776474.1330 6506586.9720 6848252.8900 6480299.1670 6574773.7050 5931374.3690 7303826.1890 6982071.4250 6346090.1290 2390.3186 978.4555 770.1985 851.0510 964.7492 67812218.1300 65456998.1000
HMG-CoA 408 182856.9222 159878.5231 163337.3512 88622.3764 87923.1569 85652.2280 169352.6438 147916.1090 137808.9037 75400.2901 89159.5421 113643.4857 117948.8465 127162.2190 129485.8829 115183.1554 98483.5238 93016.7222 180787.0140 157557.1695 128874.1633 186.2900 315.5341 250.6555 80.6455 243.3913 158.1057 92.5196 178.0679 251.1088 171.7173 85.3225 160.9394 272.3652 90.9476 240.3362 173.2120 238.4564 76.8731 177.1940 76.1260 169.6373 171.1070
HMG-CoA 426 70996.5640 71496.0363 85373.2221 46651.5566 36005.6958 39359.8799 72399.4107 68308.4073 69248.9591 35877.1693 37002.5149 54245.3773 58414.1645 56265.9187 57478.9964 51368.6218 42780.3125 44063.8080 77131.6218 65107.3311 55451.1781 89.9216 165.0189
Ketoglutaric 101 21425302.9400 17913198.6500 21986692.6700 1791260.7610 1413140.6990 1597229.0980 19361287.6700 16489962.7100 19888154.9100 1244682.7920 1374527.2410 1870066.6110 1415123.1210 1177816.0440 1233069.4670 3847137.8140 2545033.1150 3000267.0500 20325928.0200 23391720.8700 22076742.0600 2137197.4230 2078685.8780 2109515.3280 966142.6066 1064553.9470 1133120.7970 2107234.0590 1746802.2530 1924908.4760 1013639.4240 998955.7653 1012655.8280 1041179.1980 1234003.5050 986916.0789 1255689.5270 1085654.6170 1276139.9410 2279856.2700 2129349.6400 1937197.1110 21804.9878 62999.8131 206823.2632 423272.9566 228734.9593 64228.4005 142858.0311
Ketoglutaric 57 3724951.1300 3086931.2820 3877892.6910 475227.2782 445547.0879 406592.2663 3435754.9760 2757695.0710 3585472.4940 413801.9787 529724.0972 557274.6159 446585.5862 459682.1180 450507.2305 816036.6901 627028.9815 715031.5386 3491689.2510 3969736.2030 3992220.2860 537247.3112 489216.9896 535778.2713 365429.6386 254739.3006 307331.9838 462622.3178 377527.4023 355780.7689 359590.8834 294647.7788 206792.3953 357377.7112 375930.0456 306805.2665 349362.4078 321229.4008 346691.8708 496779.6981 522248.7061 461117.9379 15066.1151 43394.5986 163626.7489 232165.7582 85807.7618 53279.7992 72634.5865
Lactic 71 6361639.3200 5625368.9440 6025217.1880 29472849.9000 28376005.0400 30110740.4600 12093391.3700 11355215.0900 15055708.4500 27356196.8700 28817255.3900 33086048.5200 28392420.7900 27713483.0900 26810477.0000 26229944.3900 26172479.1100 28337840.9900 4902318.1180 4791097.4680 4848677.7410 6212397.9740 5822622.3170 5872604.2620 16524257.4200 18283269.0800 16034229.5800 10612298.4700 12986691.3000 10721628.2500 15438049.8700 15461146.0800 17182480.4800 11887010.8700 12590321.8200 11524783.7200 16939995.9300 17669958.7200 17352466.1000 4745689.9630 5174765.7930 4581052.5040 12942.4741 18067.1524 18857.5377 32852.4675 5124.1668
Lactic 87 4031900.8650 3647275.6140 4129951.6830 19033500.3400 18441896.9200 19682972.0600 7925708.5300 7250883.9610 9649382.1260 17546319.2000 18895600.4700 21701451.7100 18367282.7300 17896260.7500 17931335.8700 17240567.6200 17282179.8800 18546916.2300 3238974.8090 3244194.8030 3146907.9700 4029990.2960 3897768.6650 3861905.4810 10946811.9500 11745657.0600 10687041.5700 6945041.1320 8567478.2840 6952652.9220 10017196.4000 10235272.2600 11438565.2100 7784277.7030 8119253.3000 7554976.8420 11258513.0800 11622631.0600 11323099.7700 3257487.4160 3417976.4940 3050943.5810 37684.9983 116183.9984 38417.5366 34176.1994 27635.1532 1038.7043 3654.5416
Lauroyl-CoA 408 20080.5301 22850.0080 18963.5227 21929.5704 22048.9937 25101.6086 22475.4790 25446.5938 17777.1406 19342.7047 21452.7081 27300.9439 15758.5022 14652.4097 12539.0563 25695.0845 24402.6424 21980.8885 17313.7224 15555.6537 12657.0772 518.1178 312.4699 393.6478 520.8104 286.8236 704.2724 587.4000 343.7048 571.4488 420.6080 324.9986 717.8406 180.4736 390.1332 862.4193 515.7407 466.5982 852.7396 226.4361 516.2610 575.3551 260.2091 194.2385 1498.6926 389.8178 744.8944 324.7526 952.3600
Malic 115 89537415.6000 87114814.5100 96570222.7800 34654335.6800 31521265.8600 28372467.9400 94552756.3600 86508712.6500 79844602.4000 31492305.6800 32662214.1800 37192790.9600 23741984.2600 22813855.1400 21421168.5600 31109280.7700 30980189.7600 32599050.5200 89005106.9500 85225275.2800 85540258.5200 2776811.9450 2709699.5830 3019493.7600 4165543.2540 4411096.9680 4169144.5790 2899536.6640 3369898.2470 3340883.4440 4504749.2020 4101250.3220 4416511.2190 3016587.7090 3552713.5970 3180863.1670 3655451.4540 3807355.5160 3846134.3200 2223762.8440 2588449.4640 2500919.2080 80075.8981 69546.1049 344978.8355 410157.7308 304914.2365 95227.3129 81045.0209
Malic 71 36426381.3100 36076175.5900 39803192.1600 12849399.8500 11700878.4200 10251269.8600 39938246.6000 36034812.4000 32709250.8500 11614060.0100 11976252.5600 14018874.7800 8637886.1220 8427834.3860 7708240.4280 11624161.3800 11341216.8200 11907703.5600 37100209.3200 35659079.9400 35128908.4200 1060690.9500 947827.0904 1107888.1540 1657078.6930 1589568.8240 1513278.8110 1121456.4060 1222062.4170 1243589.8580 1634053.8960 1523098.4110 1569283.9520 1095608.7190 1422481.8000 1196780.9730 1281924.8350 1464124.9430 1383467.3960 858719.9549 917690.6970 902918.5323 52715.3011 35669.1502 111351.9123 147669.2604 123120.0897 40001.7282 71129.7960
Malonic 59 151334.4013 106000.3080 50484.1709 52966.0193 25482.1062 92565.5182 142893.3605 142214.5006 178766.8736 79710.1325 172493.6429 65780.6189 84789.1592 128203.8354 95869.8031 64360.7185 66976.3898 154320.3573 156240.2643 66874.7405 86546.3871 80192.3910 58303.1706 46834.7060 55648.7722 52306.1882 23144.7064 54448.7939 105919.6826 41690.1194 52195.4913 30223.1959 58078.8608 35210.5279 26589.7111 44188.4020 46561.1357 130847.0853 34858.7018 54893.9358 53335.5642 49009.7107 57575.8978 15283.5396 49090.6489 66780.1152 24783.1414 45428.0485 32921.1348
Malonyl-CoA 408 89240.6757 100081.1772 89496.4715 30986.2933 32029.0968 22348.8203 86188.4388 77185.3966 64790.2331 28722.4143 25673.0162 26668.8636 13350.1715 13037.9458 8236.4934 30260.4779 28174.9075 31806.3331 101410.5560 93226.7740 81128.6659 188.6059 133.4951 86.5814 43.4473 72.9261 44.6624 35.9203 37.0498 75.1124 40.4751 310.4398 39.0343 99.6493 88.8970 111.4738 164.8435 174.7487 118.2480 110.8644 48.0697 331.7501 40.3777 79.6502 227.5644 160.5008
Malonyl-CoA 426 50062.2519 43795.5773 46842.5241 17411.8345 16945.4678 14680.7828 43699.8948 42268.8387 31389.7697 15698.4018 11902.7004 15428.0836 8390.7836 7383.8270 5871.7410 18055.4475 15553.2537 16928.3031 51230.2557 42141.0376 37501.7519 38.6530
Methylcrotonyl-CoA 408 75079.5869 59066.3294 86323.3266 22030.5330 21332.5084 25526.3180 52627.1865 62387.3080 60770.5617 20878.8737 18667.8894 26570.2069 12599.2117 13275.0155 13655.5173 22464.3231 20534.8287 29447.7850 81216.1155 70509.3621 78219.9670 102.6046 96.7939 101.4688 269.9846 103.2872 102.8597 199.6572 106.1376 99.6084 100.4750 86.4716 96.1899 449.2416 98.7501
Methylcrotonyl-CoA 79 632082.2298 572153.4869 710362.3015 176810.0782 181584.7036 199506.5813 534388.3311 532230.5494 508910.1562 161411.7266 149781.2905 233852.8887 131606.9770 114494.7590 121809.1827 268551.2421 227634.3897 211341.9097 735760.3499 649648.5888 681151.9935 770.9203 1359.8899 1597.5969 1822.9453 3509.7400 1371.8699 2315.4252 2033.0285 1774.8507 3720.2579 1682.9328 2504.3871 1328.3169 2727.2030 1380.5191 3080.4722 1990.1810 698.1178 4175.2727 1170.8211 1606.8479 683.5996 1254.7876 1321.7208 3093.0314 1897.4143 294.2440 1261.5736
myo-Inositol 161 8553791.3170 8564412.0610 9821644.1360 6174311.9560 5818211.6750 5853011.7060 7801664.8060 6917386.1230 6667182.0370 5673357.4640 6159024.7360 8526717.2890 6188388.8180 6093898.2950 5893417.6210 5879109.7660 5795678.8600 6310973.1240 8605735.2950 8669673.5680 8931770.6350 2023980.2870 2038065.2300 2136410.1950 2173574.2030 2209794.5590 2162328.9920 2185746.0930 2028749.3870 2074903.8990 2116192.1540 2056651.8350 2143529.7830 2121731.2410 2045578.9630 2059580.6990 2107780.4290 2242167.1470 2107177.1480 2096469.7930 2234312.4040 2134600.0130 24481.2261 28106.1798 2185949.5480 2061924.5580 2198688.6360 2116590.0850 2353634.5340
Myristic PAR 480088.4191 440394.1881 481415.5318 749846.4868 567865.8004 569379.2692 672950.9112 482923.2773 524944.5539 773221.9927 827659.2749 881437.9181 1132158.2050 983165.2828 932120.2685 555310.1689 604880.0007 719149.4489 500278.8282 437113.2238 472814.0935 97011.7890 95334.0132 123882.4467 71749.6473 78723.7581 90832.3634 95238.4170 105274.9506 122486.8771 89678.5349 74734.5035 87086.4657 97982.5876 103599.4073 98813.2585 77084.6131 85975.2099 93417.9202 134545.8723 125720.8969 110645.6570 57595.3271 54444.3747 143302.1747 111696.4379 106228.0222 163226.7886 148223.5529
Myristoyl-CoA 408 67420.6146 69222.4722 61061.1613 44196.3487 39556.6821 35722.7857 78849.7240 59822.1200 48259.1657 32275.1784 27966.4306 44841.5202 22745.6467 23014.9100 18334.3466 41854.9713 54923.8426 52803.3674 69603.2312 43189.4106 49051.4746 607.0830 318.1261 428.5419 603.5210 557.0509 555.4163 574.6697 239.6630 525.4071 682.5806 256.7521 737.0054 713.5622 318.1125 646.5944 486.5898 625.7595 588.8409 354.4815 315.6887 321.6737 86.6011 801.9261 370.5363 714.5496 404.1740 319.1931 693.1042
NAD+ 273 8323986.0540 7333298.9320 8601521.6410 4423880.6070 4747693.9210 5086238.8650 7083508.3490 7229350.9200 7616296.9070 4207662.8210 3866168.7440 5960497.6770 4078582.2480 3819132.4170 3602580.3180 5906136.6750 5188115.2640 5163713.3430 8688730.8920 7649075.2190 7949613.7710 191.6574
NAD+ 540 39832716.5500 35379795.2600 41142112.3200 21490943.3000 22640655.4300 25076883.3200 33820028.8000 33988916.1200 36557575.4000 20488126.0500 19725978.7800 28668176.2400 20419353.1700 18916562.4500 18236613.8200 27764613.9700 25188631.8000 25055178.5000 41742572.5600 36283825.0600 37216797.7100 3286.8589 1844.5794 2436.7020 2061.5982 583.8201 2417.4545 2796.1628 3873.6222 2038.3644 2118.6645 1009.5157 901.9110 2131.6116 3127.5755 1328.6548 1086.8118 2737.7561 1396.3542 5926.6578 1133.6057 1515.3352 356.3377 644.0423 1806.4402 1014.6054 1243.4285 1479.4005 1218.2408
NADH 335 559645.9892 909010.9954 741081.1248 3212157.6240 2211242.8500 1522601.9610 3332244.2910 1728079.7760 952298.4442 2282922.4000 3307740.7480 1931488.7820 1544106.9490 1602580.8460 1583546.0170 2096178.0170 2332980.2780 2753489.1490 945408.9622 587215.9228 517011.7753
NADH 408 2034251.3430 3009545.2280 2431014.7090 11033431.3200 7618355.1670 4849260.0160 11082285.7000 5862753.5480 3142732.1020 8056983.5780 11739310.2200 6358050.1350 4959866.5860 5119805.4800 4913066.1870 6735583.2470 7890225.2260 9069868.5670 3182976.8350 1977973.9460 1825508.5020 1097.1206 200.4278 265.0899 282.5140 379.7642 179.1225 798.2791 508.6379 1292.0620 94.4658 291.6656 836.3245 347.0446 174.6327 955.5838 277.4772 347.3879 287.3620 480.2538 359.0302 281.8825 180.9361 395.8032 357.9654 197.9312 399.5549 766.1998
NADPH 328 4896.3628 4546.3251 89859.2869 1217.6885 2197.5442 1548.6620 4893.8661 4112.2738 8159.9975 1708.9089 1010.6835 3164.6161 2197.1171 1000.1203 3417.7533 3815.0544 1632.7014 1965.7360 8670.5254 7285.3925 168015.7826
NADPH 408 39735.7925 33084.5447 425408.7297 19215.5379 16896.3132 17940.2789 40068.7745 33339.8718 39402.0701 16742.8985 13077.4258 21944.6066 14613.9748 15916.6496 14221.1006 18317.5055 16625.9341 16791.6582 52929.9107 46422.6383 762612.9896 381.7583 219.6664 220.0211 182.8070 83.0911 104.1808 44.3430 183.2322 188.1747 77.7306 84.0132 192.8777 74.9167 204.1483 42.2094 138.0950 79.4031 90.4109 329.1743 274.6004 188.8000 221.3876 385.3676 180.0566
Octanoyl-CoA 79 21584.5564 10537.3612 18530.6130 28427.3523 30110.6442 23598.1576 10898.4553 13786.5904 11867.2964 25437.3842 26936.2452 30600.2683 36061.7960 41061.8881 36655.1326 41093.1626 40786.0268 26474.5282 9746.9268 9685.2647 9930.8447 548.7497 279.8214 825.6474 582.2592 228.8016 310.9306 1471.4326 107.4994 435.0162 311.1423 306.2304 383.0401 323.3990 582.3992 191.5898 308.0344 607.2692 504.2111 1397.6475 301.8173 353.8879 425.1886 651.9153 2498.2039 390.4368 220.7586 646.1874
Oleoyl-CoA (18:1) 79 302656.3412 413800.4633 268309.9122 247611.1610 169585.6686 138401.5481 429504.0035 362449.0902 216180.5250 142045.2261 143434.3528 183556.9979 145311.1743 92130.9228 78215.0481 231126.0152 231837.7176 190252.4017 296156.8536 231663.6809 189992.4599 474.9507 321.6663 431.4202 397.4944 549.5271 638.9942 703.9750 244.1051 408.5266 349.3141 163.7786 440.6605 234.2077 949.0967 423.9972 735.2286 881.0097 1046.3457 542.7738 356.5426 798.6151 86.2183 345.1266 338.3409 635.9895 444.3415 650.1575 312.6880
Oxaloacetic 87 240734.4099 151145.4998 247177.9998 7793.6767 3766.4763 9128.7969 124971.1991 99250.8886 132502.5419 946.9810 2593.4666 3367.5449 9284.9823 896.3447 4496.0236 25513.3756 17986.1609 40919.4618 263560.3713 273535.1821 173084.2784 936.2156 6332.5648 188.6984 971.3730 1438.7183 1221.5332 2651.1182 2996.5677 365.9271 2031.1653 636.5289 823.3289 1418.0677 2941.0016 2410.9489 7248.0953 4270.1196 1290.8408 1547.0219 3778.7396 2854.1383 1377.6564 3421.8708 2978.9128 3611.1407 811.9432 2275.1605 724.2414
Palmitic PAR 9407945.8070 9246550.7680 9296308.0580 26429165.9700 11561255.3000 10230587.1600 22405989.2200 11002146.7700 10603751.8800 17488343.6600 19892632.8800 17471901.6600 31477237.5900 29180595.2900 29308400.9400 11803607.6200 13605843.0600 14482890.2200 8756910.0290 8202044.7730 9428711.9770 2392117.1660 1914116.8830 2694343.9580 2429650.0040 2274501.5500 2859876.4300 2073063.2490 2334770.3030 3740139.4560 2470063.9630 2579642.8130 2978317.0160 3240977.4350 4305977.6430 3614439.8160 2731349.6870 2459638.4670 3357436.0920 3925548.4060 4410181.5910 3255948.6970 394996.7537 377616.2926 5222338.0490 4366479.6490 4249472.9130 478387.8093 380909.4402
Palmitoleic PAR 1845436.1930 1812959.9750 2040486.8730 2802844.1960 2347775.3800 2053791.9240 2014517.3390 1677016.8450 1907128.5330 3008739.7110 3103354.1810 3412776.7810 3889280.0110 4028805.9040 3907450.1820 2130051.6110 2157975.7420 2480953.9920 1840625.9310 1641284.1460 1768782.9200 280278.5094 297665.2909 297945.5072 260247.0509 293400.9050 272689.2852 245889.6507 235339.4341 278125.5178 266402.5130 285775.8272 309621.8158 373090.9733 341556.1345 416087.7903 262670.0687 293769.3539 244279.5561 300173.5138 325651.3083 307500.1207 47654.5024 42976.2256 428764.6318 371099.7431 397545.2927 40937.0369 44354.8897
Palmitoleyl-CoA (16:1) 79 206568.5425 223012.1826 160586.7273 101134.9801 89481.3202 72984.7474 203344.3002 177880.2007 126264.9654 83008.7244 88899.5764 99366.1479 64486.5628 59395.3725 53908.9746 113835.9690 132602.3023 111113.6026 185446.3826 145498.8012 106722.8492 958.7431 388.9678 697.4804 249.4423 521.5275 660.1162 403.1708 689.5732 171.0290 571.9460 551.6504 941.5383 572.6230 638.2627 617.7696 778.3326 314.0232 425.7133 829.8769 748.3035 278.4554 323.0419 223.4935 565.2018 636.2041 236.2925 401.1121 554.4094
Palmitoyl-CoA (16:0) 79 412424.0817 370531.4602 280368.7155 166048.2734 151984.1191 136352.3583 428721.8677 366422.4244 251518.6357 73277.1014 113270.3193 118547.1693 92431.2503 77424.9213 63691.5499 254905.7101 210422.0483 199918.4421 500657.5929 342680.6396 252237.2407 561.7387 439.5388 1088.7815 292.4022 246.5823 751.4585 571.6368 732.5958 225.9552 476.7304 394.6837 351.5729 507.2702 722.1496 783.8848 628.4713 407.3361 299.2379 523.5082 446.0670 1222.9257 247.6331 620.6061 1118.1993 395.2497 1250.3698 265.2151 581.4756
Pemetrexed 297 417.9209 1272.4555 1225.0408 796.9411 201.2234 480.5433 1013.5792 844.5490 624.4076 246.8552 616.0333 803.6013 1129.7367 209.9974 848.8118 824.4631 217.6794 389.2279 676.2348 409.7517 628.5994 1335.9351 886.1964 948.9174 539.3628 1074.7024 549.6595 2062.8167 927.0898 702.4721 824.6852 1596.4509 1130.5717 1452.0772 192.7734 1838.2253 1897.8578 366.5630 1827.5798 1229.8226 373.9487 722.6416 1753.5467 1275.8544 561.9224 1255.6024 1095.5366 367.4044 562.0365
Pemetrexed 321 202.1937 203.7294 202.3881 203.7577 71.5084 440.3170 199.8534 209.9458 385.9462 529.0799 382.4295 180.3813 177.2292 198.5908 176.2385 166.8474 176.6093 431.6480
Penicillin G 289 9678271.6240 7609999.6890 5270662.7450 9797294.1400 8664603.8220 13693748.6000 9427197.9600 7783772.0390 10562816.8200 6393200.0510 8879432.3480 6947015.1370 11143213.1100 8608226.5800 9069488.8080 8602243.9300 6794338.8010 10139698.8600 6123556.1050 7350634.9320 7713108.3240 28638190.7900 30033925.4200 30512671.7500 32963244.1600 34396578.7300 32982568.6500 31270375.3100 31652880.7000 30876933.9900 32553408.6900 31418380.4800 32021740.3900 31445223.0300 30238090.1200 29606935.0000 31327463.0700 33835521.1700 32381863.6300 29169953.9500 33160378.0300 31271901.5800 4783.8000 6455.8000 46704384.1600 46209731.1000 46779765.2900 4796.7000 5589.2000
Phenol Red 195 1107763.5000 887023.7000 553619.8000 1102498.8000 1033744.8000 1512099.9000 1045353.8000 924645.9000 1118352.3000 765443.9000 1051556.9000 764199.9589 1331685.0000 1050207.7000 1103736.3000 887990.0000 719978.1000 1043251.8000 709031.6000 869700.8000 892264.9000 6662674.6880 6816073.7500 6883074.3660 6692143.7830 7113425.4150 6322764.3880 7234071.7010 6768870.7360 6933014.5240 6415559.7990 6202113.7210 6603024.6720 6915576.0920 6684627.9970 6636841.9810 6400794.6730 6795701.0280 6456455.2600 6746568.0450 7983718.0140 7065890.8970 6956280.0550 6399176.7480 6657306.7760 13730347.9300 13430154.1800
Phenol Red 93 1734651.4000 1412341.1000 918795.7000 1674416.8000 1551165.6000 2712523.3160 1741900.6000 1372231.3710 1735727.5000 1280103.2000 1643173.7000 1281414.6450 2221540.0000 1641951.8000 1773984.5000 1341331.4000 1192323.3000 1811487.8000 1156905.4850 1399182.5710 1468704.8440 11147018.1800 11547451.2700 11847135.6200 11835983.8100 12191681.6200 11377391.8400 11777243.6600 11794109.6000 12072811.9700 10720977.3000 11154884.0500 10830185.0200 11344768.2100 11453325.2100 12001434.0700 11126050.5600 12319836.5200 11058124.8500 10901824.1200 12993983.4400 11745923.8800 396.3000 401.6000 11305584.1400 10970785.1700 11263562.0600 22606453.8500 20392287.8700
Phenylalanine 147 13403626.8300 12889154.2700 12438481.0700 28951617.0600 26254903.2800 26275533.5100 12802379.2900 11690565.4700 11750873.8200 32155688.3900 33768168.9500 43554037.1000 47035203.5000 48367832.6300 48654718.1200 18746491.7200 21446893.8600 23766952.3000 13671820.0600 13736169.0300 14161124.7200 8045017.5260 8136075.2200 8442059.1670 11835357.5800 12290352.0300 12120643.4600 9508342.0450 9523730.7090 9182276.8900 11779644.4400 11439167.6500 11911363.1500 12218276.1900 11749628.0900 12361986.1800 11253014.6300 11770927.5200 11135995.7500 8136759.0180 8867356.2680 8537022.9900 947.8033 6593.2914 12016728.1500 11309152.9500 11881995.3300 20172012.1900 19335336.4000
Phenylalanine 72 5652890.6620 5383902.4240 5308875.7840 12309411.5500 10939362.2700 11090144.8600 5438423.8870 4996958.3240 4894342.9770 13466534.5700 14116038.6500 18779830.1300 20160608.3100 20660933.4200 21089279.6700 7700439.2680 8920702.5930 9935360.6440 5815834.6740 5780935.3310 5967896.0140 3487369.3960 3500969.8820 3595872.8670 4889860.4740 5234458.1960 4965125.8430 3939730.6540 4068052.3250 3741647.6320 4938810.2660 4834041.9870 4920241.1150 5118120.9780 4908215.0190 4993855.3150 4743207.9120 4873750.0350 4558746.7600 3442410.1290 3809392.3060 3548597.0780 5058530.2850 4706235.7830 4874525.6870 9029082.1720 8596506.5840
Propionic PARENT 784374.1135 538278.0198 1582893.8800 2940914.3550 2709707.8810 2779282.7290 2004615.9620 1952864.7030 2303827.2460 2589638.1210 2905977.5610 3100314.0670 2652363.5140 2732444.7070 2569281.2150 2583721.7020 2365588.8990 2727511.7950 1298266.4410 1158701.1590 1271115.9060 1058023.4290 899811.6817 88786.8771 1700802.6930 1950085.8220 1722992.4490 1339291.5740 1689924.0910 1599638.0730 4744.4585 1721706.2540 1865143.8230 1268055.7350 43437.5405 1204342.9920 28596.4769 1875254.6800 7640.2254 14434.1034 863507.7791 847225.8465 2639.7495 143209.9215 21804.7231 15510.5435 46571.6504 172218.0981 69846.4084
Propionyl-CoA 408 26620.6459 24023.6170 31002.3198 9208.9175 7442.4634 14949.3956 24039.6226 21756.7556 21833.3454 7935.7353 7746.0279 10365.6684 5478.9511 4293.7265 6968.1661 18043.9780 13553.5460 12782.1570 26642.4021 26948.1131 26676.1789 1111.6469 214.7941 543.0825 328.8814 311.9234 521.1277 506.5317 1125.3142 911.3829 251.1063 58.3815 1125.8847 176.4025 96.6000 304.2827 678.5514 123.6394 586.8484 273.1320 356.2611 95.7926 589.0887 303.9445 737.1087 428.1058 312.6074 526.4543 322.8912
Pyruvic 32 6500121.2670 5937268.1980 6441015.8330 5698701.7250 5792706.9130 6619048.4460 8361810.0480 7452065.9400 7475347.7560 4634572.9110 5409860.1030 5153048.0100 4372315.8190 4151780.5410 5165870.4480 6380365.6360 6492681.6430 6451030.7520 5783573.7490 5312339.2110 5419827.2290 2345836.5080 2535082.5470 2299985.9480 1780939.8110 2111443.4880 1673721.0550 2855872.9310 2810393.8660 2793080.7270 1397646.5420 1373781.0250 1648847.8140 1009402.5140 1017776.2150 968618.0424 2032969.3860 2188255.5600 3112899.6110 2333483.8570 2512920.9740 2294618.4200 70642.2035 83065.2660 15313.4060 11576.6450 19514.5220 4966068.7360 5136777.7640
Riboflavin 243 8485.8710 9085.5569 9579.5830 12536.3801 11964.0186 12380.7388 11412.6258 10062.9421 10163.5227 11505.5339 9690.6940 13461.7468 13433.3324 16100.1060 14390.9743 13044.7905 9441.0171 11174.6159 5513.0309 7754.5345 8172.8478 14994.8263 8925.7602 11622.6091 10727.3586 12528.8464 12435.8721 11715.8086 10093.5182 10812.4816 11098.0901 10725.8891 15737.0538 15705.3162 12271.7627 15285.0435 8611.3389 5933.9773 17063.6566 5973.6014 8182.3171 8098.6802 242.3593 766.0756 7147.4624 6064.8069 9191.1192 11349.8068 10730.1177
Stearic PAR 380858.0841 383824.7616 353296.1985 828223.0925 567727.3957 535783.7424 588395.0290 410400.3531 469507.0068 687640.8500 789635.7366 713797.0281 1037753.2380 1020074.3060 1016933.6810 507892.1067 649433.0771 591661.7799 357831.8994 324971.4087 347828.4322 158825.1098 134794.0878 183092.2194 172392.2215 176739.8184 180354.4635 164874.6899 166367.4465 181506.8955 183617.7547 198852.2780 186432.6764 245976.8916 232960.5644 242074.3201 171347.5498 181959.6967 201269.7793 172249.3787 209006.5860 193132.2587 33080.3848 46738.6709 265673.3627 260695.6113 277050.8582 75653.5613 100283.8620
Succinic 73 4636206.5620 4506100.9580 4810687.6560 287017.9211 233306.5078 404084.4103 3943971.0670 4112167.1030 3029173.3260 186103.3364 249548.8863 279701.6625 321305.6565 308704.2804 363143.6509 437214.6527 319893.8526 358125.9326 7559945.3820 5718218.3900 6304096.3120 506340.9646 551937.0403 540991.7871 456316.4387 463612.0938 421495.2418 489217.1500 447422.1047 489601.6766 387972.5292 413773.6778 387815.6027 355338.1247 416402.6212 406822.1518 391334.0180 418040.9595 394383.8055 618330.4497 644154.8383 575305.8591 16005.7936 588785.1675 307252.8148 304812.7175 369496.2562 92832.8654 81561.3261
Succinic 99 531062.1424 525773.0450 525187.5501 29042.6897 27898.9226 42972.7373 462611.8394 495365.9357 349353.7157 27339.2088 21063.0653 35236.1122 33217.2267 47654.5188 30164.5686 56568.7046 26865.2920 43666.1302 853866.3465 651348.4589 739892.9297 60978.9318 68154.1327 63690.3201 50873.1350 53054.4073 53613.7916 67211.8456 49687.5098 60836.7839 59604.5178 48969.3117 59021.0096 54851.0043 54525.7041 63744.9893 50497.3411 52836.5064 44387.0176 68881.8829 77689.2806 82579.1032 4929.2029 75110.4775 51826.7998 40385.5863 49129.0934 9224.8605 14470.5403
Succinyl-CoA 408 33401.7354 34587.3030 29133.4839 947.1835 4039.9289 4023.4487 26046.1240 21106.0938 24949.4091 1727.7391 2381.9746 1834.4197 1099.3366 1589.3595 808.0318 8363.2955 4499.9460 3314.8768 29585.8921 26398.0512 19443.8850 140.3042 64.1005 213.8018 66.7422 769.8566 75.4434 154.8331 70.6731 73.0856 144.3685 296.3845 334.5163 71.3605 64.1896 70.5848 72.1088 281.9970 262.5376 63.8735 198.8241 141.3323 260.9731
Taurine 80 118957326.1000 120091696.2000 126202676.0000 73773373.2300 74059091.4400 76779168.5500 113549062.2000 110807522.5000 106148578.4000 63390464.5100 64528970.7600 78453612.0000 54025291.7100 53452107.1700 53795608.2800 88100807.8300 81013017.0600 81487226.1500 124885963.6000 120803936.4000 123083694.0000 2828494.1290 2700518.3980 2731323.7530 7326888.3400 6283665.2760 7508724.6310 3653506.5270 4269110.8030 3524755.1450 7528716.7190 7532354.9330 8069436.1500 9179588.7660 9358437.0100 7484524.4140 6656616.1900 6426164.4380 5614336.7950 2833697.9700 2956574.2120 2771310.7320 2056.0347 7707.1967 355673.0117 334389.5207 290805.0038 128266.5188 131169.0636
Uric 124 120617.2737 83394.2248 135015.1729 167612.6808 125354.0759 141573.5564 149320.0418 109948.2031 142266.8306 83875.7277 137023.5614 181598.3255 190601.8592 103216.0929 133499.0320 100170.4519 115144.4294 183784.1817 173686.5234 160971.1380 207842.4412 582593.3461 524592.5635 553879.6493 641512.4087 641993.2811 784381.5509 623666.8762 535375.3793 482295.9703 641047.1538 713794.1083 643472.9146 590632.1535 698022.4762 730323.1793 557957.9489 617328.9802 449346.0093 930165.0456 939760.9369 870473.0062 536.5365 2779.4759 290630.1013 293891.3262 317071.5517 1127.5040 1060.2895
Uric 96 52864.1093 34695.8726 68480.0321 70041.5134 60257.2246 57504.7499 50048.8508 46233.9781 55666.2123 30562.7848 50670.2079 61793.7327 69834.0331 45798.9754 50622.2439 36185.2878 46757.5836 65666.4044 64104.8993 63548.2514 105341.2550 231692.9727 184703.4816 225395.0171 281023.5382 243472.7654 311681.0231 211466.6543 219106.8612 196035.2595 239571.8830 253828.7460 245889.3041 232850.5501 268738.9273 262760.3406 247393.8410 228697.7985 171934.5548 341576.5530 378562.4481 343143.6156 108707.6136 125262.2183 124114.0695
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
aCD 101 444913 D08846 7.56
aCD 161 444913 D08846 7.53
Acetic PAR 176 C00033 3.45
Acetyl-CoA 408 444493 C00024 5.6
Acetyl-CoA 461 444493 C00024 5.6
Acetyl-CoA 79 444493 C00024 5.6
Alanine NEG PAR 5950 C00041 6.34
Arginine 131 6322 C00062 12.87
Arginine 156 6322 C00062 12.86
Ascorbic acid 157 54670067 C00072 6.87
Ascorbic acid 79 54670067 C00072 6.92
Asparagine 113 6267 C00152 6.7
Aspartic 115 5960 C0004 6.63
Aspartic 88 5960 C0004 6.62
Butyric PAR 264 C00246 2.66
Butyryl-CoA 408 122283 C00136 4.72
Butyryl-CoA 79 122283 C00136 4.73
C75 209 4248455 1.46
Citric 111 311 C00158 8.91
Citric 173 311 C00158 8.94
Citrulline 131 9750 C00327 7.04
Coenzyme A 408 87642 C00010 6.35
Coenzyme A 79 87642 C00010 6.35
Cysteine PARENT 5862 C00097 5.93
Cystine 120 67678 C00491 7.22
Cystine 74 67678 C00491 7.22
FAD 408 643975 C00016 4.89
FAD 79 643975 C00016 4.88
Folic 311 135398658 C00504 7.8
Formic PARENT 284 C00058 3.86
Fumaric 71 444972 C00122 7.47
Glucose 59 5793 C00031 6.23
Glucose 71 5793 C00031 6.23
Glutamic acid 102 33032 C00025 6.38
Glutamic acid 128 33032 C00025 6.38
GSSG 179 65359 C00127 8.18
GSSG 306 65359 C00127 8.18
HEPES 107 23831 3.82
HEPES 80 23831 3.8
HMG-CoA 408 445127 C00356 7.23
HMG-CoA 426 445127 C00356 7.23
Ketoglutaric 101 51 C00026 7.15
Ketoglutaric 57 51 C00026 7.15
Lactic 71 612 C01432 3.16
Lactic 87 612 C01432 3.17
Lauroyl-CoA 408 165436 C01832 2.8
Malic 115 222656 C00149 7.46
Malic 71 222656 C00149 7.46
Malonic 59 867 C00383 7.02
Malonyl-CoA 408 644066 C00083 7.97
Malonyl-CoA 426 644066 C00083 7.97
Methylcrotonyl-CoA 408 6443760 C03345 6.13
Methylcrotonyl-CoA 79 6443760 C03345 6.13
myo-Inositol 161 892 C00137 7.59
Myristic PAR 11005 C06424 1.48
Myristoyl-CoA 408 11966124 C02593 2.8
NAD+ 273 5892 C00006 6.11
NAD+ 540 5892 C00006 6.11
NADH 335 439153 C00004 5.99
NADH 408 439153 C00004 5.99
NADPH 328 5884 C00005 7.98
NADPH 408 5884 C00005 7.99
Octanoyl-CoA 79 445344 C01944 6.88
Oleoyl-CoA (18:1) 79 5497111 C00510 2.79
Oxaloacetic 87 970 C00036 7.98
Palmitic PAR 985 C00249 1.44
Palmitoleic PAR 445638 C08362 1.45
Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.79
Palmitoyl-CoA (16:0) 79 644109 C00154 2.8
Pemetrexed 297 135410875 D07472 5.78
Pemetrexed 321 135410875 D07472 5.8
Penicillin G 289 5904 C05551 2.58
Phenol Red 195 4766 C12600 1.74
Phenol Red 93 4766 C12600 1.74
Phenylalanine 147 6140 C00079 3.8
Phenylalanine 72 6140 C00079 3.8
Propionic PARENT 1032 C00163 3.08
Propionyl-CoA 408 92753 C00100 5.12
Pyruvic 32 1060 C00022 2.66
Riboflavin 243 493570 C00255 3
Stearic PAR 5281 C01530 1.45
Succinic 73 1110 C00042 6.89
Succinic 99 1110 C00042 6.9
Succinyl-CoA 408 92133 C00091 7.62
Taurine 80 1123 C00245 6.46
Uric 124 1175 C00366 5.33
Uric 96 1175 C00366 5.33
METABOLITES_END
#END