#METABOLOMICS WORKBENCH dmukha_20240821_164739 DATATRACK_ID:5138 STUDY_ID:ST003429 ANALYSIS_ID:AN005632 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 POSITIVE
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
Acetyl-CoA 303 4706096.5150 4275942.7100 5353686.2130 4491841.1230 4293057.5780 4673847.2370 4434464.3610 4259745.3020 4019074.7550 3695062.6650 4079793.1730 5695247.4890 4010998.3680 3800800.5390 3565072.9930 4740055.3830 4576415.7070 5012188.4370 4642313.9700 4729984.4450 4620387.1590 866.4013 169.1610 235.2176 508.7736 230.8928 237.1965 1553.0047 295.0254 146.3188 175.3686 85.9763 171.0874 379.7600 79.4136 375.9675 1268.6024 248.1621 149.5786 913.7326 152.2819 305.9071 80.0374 803.2593 213.3941 515.2291 153.5731 153.5879
Acetyl-CoA 428 600419.3195 575514.7561 792911.7205 640090.3642 624217.5429 605941.2568 622075.2284 568611.7859 515989.9167 495931.3249 532248.1859 764387.7795 552161.4769 505044.6580 479820.9813 619688.4694 618059.6512 678897.6553 614416.8478 594862.5646 656248.9825 440.9654 172.7082 156.7938 147.0429 249.7535 88.0970 85.7482 168.6585 620.8215 74.1078
Acyl-L-carnitine (18:2) 85
Adenosylcobalamin 147 2739.6004 1400.3544 3591.5802 915.7496 1507.2115 2256.2832 2260.6109 2325.3771 2534.5470 1011.4581 1093.6163 1477.0323 1171.5878 952.5110 500.8404 1422.0174 999.6343 2285.6557 2287.4381 3716.9894 2028.1999 303.6597 142.2039 164.9285 221.6434 252.5891 78.3710 160.6626 177.1831 218.6950 278.0492 179.3601 258.1665 294.0329 143.6134 220.4745 110.4114 347.3081 218.1023 299.2679 428.5172 213.5321 223.2435 260.1738 260.3772 260.0197 159.3003 381.1812 262.4458
Adenosylcobalamin 341 351.4363 82.9462 361.9216 559.8893 241.4553 156.8215 73.9913 225.7898 479.2342 131.1070 69.5903 430.3621 126.9958 133.9166 251.0314 132.9629
Alanine PARENT POS 124981187.7000 124635463.2000 130445649.9000 124776919.1000 125756377.5000 127023171.4000 132626323.5000 130284907.9000 129167958.9000 126916922.4000 125907784.1000 140305101.5000 126075548.5000 126086982.6000 126670354.8000 122966274.6000 123947450.6000 122744841.3000 125130611.5000 124686675.4000 122041822.5000 35507548.2900 34322073.3100 35020638.5900 32975049.5500 37709820.1500 33701706.8800 41888368.7700 43614847.3300 41273134.2200 33672693.6400 33575384.5000 36395798.2400 33300372.8000 34119282.9000 31936379.8100 33049801.8700 36322922.2900 35306367.9400 32107955.7600 33897717.6100 31880055.2100 51603.7301 396487.5855 1000946.0290 1073900.1260 844594.0363 9091014.7140 9174246.2500
Asparagine 87 22007710.5200 18842924.9200 22717870.0500 18594938.7200 16031357.4900 16024286.9600 15489266.3200 14359676.8400 14343997.7200 20951351.3200 21300924.8500 27438004.6900 29710353.3700 29075793.6800 29717111.1700 11457730.3600 12934663.1900 13829237.0800 24339550.9700 24256384.0300 25478573.8000 12600102.1800 12555406.9400 13020548.4700 13258576.3600 13574751.2700 12919748.1200 13615182.2300 12810011.0700 13425048.1900 13449365.6200 13983835.0800 13769818.6300 13419872.9500 13727366.9300 13050691.9200 13606019.1800 14292816.8800 13741832.7800 13416904.8300 13926907.0900 13347504.0300 1334.5418 1654.2171 14524983.1900 14044624.5500 14152485.5900 1846113.1810 1843539.1650
Biotin 227 9244338.2550 10152407.8800 9478983.1240 9736980.0520 9873142.8500 9759866.7880 8291822.6780 8235561.1250 7885732.1930 10417494.3400 10234284.1400 11390479.9200 9536605.9230 10126561.8000 10923605.6900 9462029.3340 10107371.7900 8731145.9810 9974667.1530 10655136.3300 10442496.7500 5087906.3240 5486543.7000 5174177.0430 5353846.6910 5447133.7240 5770220.5420 5578415.9380 5463673.8540 5128404.8240 5393976.7570 5440319.7550 5452561.9140 5474413.0770 5439913.7850 5431161.8100 5559559.6980 5530418.8010 5218924.3800 5267760.7510 5840895.9500 5429257.0460 40689.3725 32326.0127 6324526.4260 5865985.0680 6214900.3970 150720.5600 155522.3130
Cerulenin 207 361172.9085 337749.9703 328419.3878 295598.5188 296744.6029 295600.2106 510486.9978 591539.4770 360124.6655 279203.2483 262950.9218 307990.8162 212922.9071 212002.5517 299634.7541 348663.7633 645546.2477 567786.2144 566132.4512 256576.1328 274612.3876 122835.5574 140633.8077 145698.4951 109359.0118 146265.2989 187032.7188 114135.9974 138015.0451 65793.5101 138851.5607 94072.0681 137602.6683 87121.2794 84170.3666 59947.3747 47565.6089 84219.9085 69217.9979 76699.6989 93813.0486 82583.4897 144513.5147 223992.8185 95652.7845 104240.7296 75325.1089 1017476.9690 1033378.2170
Cerulenin 89 3479338.7410 3477033.6240 3424288.3500 3175085.8510 2972915.9870 3268434.6210 5170980.2550 6619835.5440 3507602.9400 2814090.6540 2823773.5500 3196293.7340 2094571.6850 2427050.2310 3248111.8780 3656907.0200 6935520.3640 6676248.6880 6382431.7590 2589717.5950 2755954.2800 998387.9182 1392688.5300 1467618.4970 991980.8170 1420508.1490 1791013.2460 944462.8234 1451943.3120 472502.6657 1214439.4200 785551.3175 1405204.6320 717764.3177 784112.0003 403888.7214 398958.5739 794771.5465 597134.1230 692673.5320 783999.9955 574907.6783 170605.0107 206554.6092 428946.1217 549428.3187 572735.0769 94893.7079 79281.1349
Choline 60 3569.4677 19299.6538 162248.5618 231884.9704 58158.9238 67667.6326 6179076.2500 37564134.1300 11089640.3300 1248.4382 21170.7980 27485.0234 26645631.7000 257229.8297
Citrulline 113 14166.6938 13273.1008 14508.6868 73894.2002 54613.8819 56175.9803 13085.2116 15534.6878 13444.9233 71357.8541 73132.1428 78778.6682 96159.7872 94012.2133 92146.9242 35747.9223 46410.5573 40645.4464 13640.9452 14979.2140 16142.7437 35514.2154 37224.9129 38838.2749 38140.1872 42077.4506 37992.6238 37081.1610 37950.2794 41682.9025 34180.6333 35464.3550 43027.3888 33023.9019 33483.3944 37755.3320 39752.9726 41384.6139 41382.0530 42886.7386 45562.0804 38786.6527 1186.3768 1628.2168 13831.9512 14490.4480 18721.3187 4456.3405 4376.0789
Citrulline 70 415379.7016 402717.0477 450080.4269 2149741.6880 1760707.7280 1724890.2760 419908.5197 400563.7330 454362.8029 2340888.7080 2416595.8950 2634177.6160 3062575.9700 2982219.8720 3045979.1210 997931.3796 1476439.0420 1405574.3210 465161.4053 446595.5053 463470.2896 1215539.4690 1186481.4180 1163755.3210 1059991.3730 1209572.4230 1160036.5540 1239061.1260 1213668.8590 1138743.0250 1035513.5270 1300888.9600 1268052.8180 1083676.4870 1239344.0310 1295394.2340 1195361.8670 1218895.6590 1190232.3220 1450240.3100 1253950.6720 1193800.6690 6683.8811 17033.4635 454536.0752 469829.6620 490487.5961 79003.5268 110630.5607
Cyanocobalamin 147 12215.2400 11333.3863 7772.1764 16917.3227 15325.9486 21077.8997 14615.2450 6599.5583 8757.3134 14129.8701 22219.2741 13658.0749 41069.5921 26036.4446 25211.5569 13449.4400 10879.3937 13414.7612 12548.2821 8938.1717 7651.6617 95404.1207 66404.2199 58999.5878 102966.9794 76582.5892 83693.1763 113633.8518 98179.6655 98734.1580 61372.5963 118418.0649 70039.9474 63237.8912 53237.6319 118261.0817 65498.8194 119798.0027 54666.0681 63521.6415 95668.7689 96332.7382 348.2030 99.2448 17310.9645 16381.2788 11862.6696 1221330.7600 1533556.5760
Cyanocobalamin 457 1711.2104 3131.7616 871.5097 1751.4515 1292.9003 2305.5854 2717.9155 732.3332 1216.1587 970.6926 2614.1174 3130.3559 3113.3383 2429.4152 3034.4920 1317.5917 1248.5346 1586.9481 977.4484 927.9138 1235.6178 4901.8709 6636.9191 9670.9255 5219.2226 4951.4794 3942.0456 4178.5943 5629.7533 15652.3277 5883.5705 8289.9991 4150.7628 9064.3925 8588.8315 5836.5001 3698.8133 6500.7441 4768.1099 6931.0377 4561.9342 10143.8095 1840.9359 1007.0651 843.9242 184345.6342 153688.8159
Cysteine 76 614501.3266 1179711.1380 547790.6209 819109.0517 546543.1867 593565.3741 1314806.8280 957815.4377 597901.4729 565399.4527 875116.9811 624320.0145 702927.8135 630595.4743 589419.2168 658819.3313 628357.8026 927006.0204 474516.2164 517770.8628 515905.9319 135451.3169 115245.2442 106345.9165 156312.0496 116117.0605 108463.4903 157937.6051 124855.9692 111228.1947 119975.0600 135393.0528 111860.0037 143099.8436 128080.1532 110558.0115 153998.0446 120700.0709 115954.9422 144075.6752 135972.2730 101268.5163 4613.8060 6448.0917 144042.1026 113255.2318 102591.4013 242894.3963 243980.4988
Cysteine PARENT POS 1735390.3240 2359886.1170 1603476.8100 2361279.0560 1468040.5420 1023355.6130 4178381.0690 2381605.6270 1453919.4350 1035024.0870 2400214.9420 1786794.5050 2062998.8400 1827776.3030 2011698.4840 2149122.6180 1700961.7640 3095383.3980 1299118.1920 1287832.9700 1447972.6990 116437.6686 622562.8464 248565.6061 743430.2714 662060.3999 562261.2384 846271.9886 585667.2111 483879.6706 643748.9112 648652.0482 719094.8379 617156.0770 562365.4259 713108.7226 732840.1282 644930.5051 472932.9129 577015.7182 618548.5205 512265.4894 18642.4064 21350.3861 598151.4474 535507.0050 490920.5915 1659805.7920 1586323.4050
Doxycycline 321 211.8138 636.8069 1067.5044 421.3193 216.2558 199.0891 214.2088 427.9987 211.6707 425.0680 633.9050 1477.9035 406.5425 427.1382 848.6815 424.0337 205.8252 625.6394 207.0430 423.1787 411.7250 407.5235 423.1075 635.1698 208.3334 598.5084 398.4783 415.9449 1047.8010 422.7813 205.9407 209.4150 597.3666 207.7470 390.4242 197.5901 203.8870 398.1155 606.2445 204.1020
Fasnall 218 550339.0632 505917.5111 816678.9567 275476360.0000 220822735.7000 163258961.6000 3455699.0680 3643066.7120 5327586.4620 377233056.2000 371033563.6000 386453378.0000 475334490.3000 494222320.4000 501909182.3000 79905014.4300 127075385.2000 137469157.5000 1218.7677 28883.5201 46853.2797 67865.4283 40619.7467 33690.3284 25138550.5800 18240902.7800 33690475.5000 363716.2041 688791.9594 387609.4466 59372165.3500 54692278.9700 52165262.4400 116885611.9000 109817134.4000 128083630.5000 13911476.0700 15229398.6300 8637145.0220 35568.8987 12834.1761 4109.7028 1632.2634 1556.5845 12955.8130 2297.2318 3199.7661 622.6954 10251.2085
Folic 295 520195.3963 438994.7291 294777.0644 726958.1732 652456.9140 997749.0450 573582.6087 454910.9963 596213.5522 503402.3395 663944.1938 496805.6689 930424.2592 746781.4939 802531.4526 629947.8087 444177.5218 790665.4522 325995.5129 423003.1188 383335.0590 1836158.4780 1920199.5040 1990453.6610 1741143.6210 1861397.7930 1743584.9160 1811787.5900 1820106.4770 1853426.6580 1720638.5590 1735846.6440 1657322.1450 2025489.4310 1729620.7410 1729442.4160 1693786.3430 1763805.4180 1781479.1440 1866298.7220 1986909.4020 1753889.3930 1577.4656 2471.3764 1695988.6360 1559677.9360 1653861.2090 3765710.2620 4078180.8450
Glutamine 130 114743.9620 95722.0335 106552.1483 157704.2480 171340.3096 169255.5052 77904.0714 78159.3340 87095.9409 207025.8632 208744.8161 237345.9264 234816.2810 243480.1014 235385.5129 129442.0290 136692.5015 139669.1709 110401.9670 105417.4869 113952.1525 94269.4906 89279.7358 109955.5570 116932.1148 117439.4550 120912.4521 105540.9047 114601.2422 112099.8589 131550.9920 126213.2362 128396.1614 117666.6379 128922.1602 139058.1892 125795.5836 118548.5122 111743.4795 92566.2627 109483.6783 110168.6209 557.1840 380.7983 140118.6210 140172.9832 145398.9038 205445.9993 202413.0228
Glutamine 84 62688177.0500 54732456.6700 58219272.9500 93893407.1000 92313659.7200 90535513.2000 46281394.7900 49431028.5000 51714241.7500 104263053.5000 100716058.1000 111883635.4000 121865452.2000 117449047.6000 121287838.2000 73571816.4000 78070287.2200 81033916.7000 63651908.2600 63911946.0700 64866870.1100 61751068.9900 62591811.7900 66522966.6600 72692516.0900 72382567.7600 72666546.0200 64195195.3200 64834544.5100 65627357.4900 72415506.8800 72172105.7300 72218097.2600 70188897.8400 74607355.1300 74051388.5700 71908888.3800 73329781.5000 71085391.7300 61361226.4300 64991966.9400 64945960.7100 8469.5126 49492.9324 82349258.7000 79770217.4400 83364669.6800 102261619.1000 105119064.0000
Glycine PARENT POS 20476809.9600 21885432.7000 20713005.2000 29025416.0400 28607236.3100 29690485.1100 25440717.6100 23158369.9400 28985501.2900 32865378.8600 26570410.4100 32581911.9500 26548693.3600 25733648.9400 24886173.3700 32591980.2700 30126078.2100 29291702.9900 20384987.6500 24348650.7000 19401763.6300 4283679.0990 4513572.4210 4557614.7940 5025062.0630 5454165.0850 5000667.2910 4619127.2550 5060224.0890 4966747.5270 5431098.2390 5617787.2520 5494793.8280 5689531.9250 5969677.9710 6074504.2680 4846852.5880 5665484.3360 5081787.3590 4234507.5010 4629359.8980 4726159.7410 61620.7605 41040.4790 4025949.0180 3830229.9110 3882396.6170 6893531.0040 6909767.3070
GSK2194069 344 392.2289 496.8072 410.7001 350.6072 505.5711 206.8959 167.0180 392.9106 333.7451 786.6718 374.4497 209.3126 204.6054 382.0768 500.4705 389.6492 405.8360 203.0583 201.4543 162.6635 215.2432 412.1533 163.3249 335.9990 407.1535 411.6295 330.7551 328.5525 625.1782 164.0015 161.7281 165.0551 200.9094 416.0106
Histidine 110 POS 29995775.6700 27283988.1300 25709799.5100 59636987.0400 52486311.5000 51427389.1700 27887800.1800 25987626.4500 25261546.5200 67149563.8500 65263525.3900 64424292.6100 90446982.5500 92036789.8100 90717772.6200 39803807.5100 43066382.5100 47814680.0900 30627342.6400 27959774.4300 29797473.0100 74904451.7400 71488834.3800 76040269.3200 69355386.0600 70680058.7600 73546823.4100 73391414.3100 70296675.5700 69646827.4700 75050229.1700 73979948.9000 68041775.9200 77098076.3200 75869320.3900 84404998.5600 70238097.4800 75877114.3900 70295860.0200 75323297.0300 75807645.0200 74740086.4100 18351.2995 13952.9960 87609888.5600 85227322.2500 83475995.3200 118945997.3000 111924084.9000
Histidine 83 1812721.3880 1653087.3900 1567706.2080 3606094.6760 3087559.5720 3136408.9420 1645634.4590 1554767.7660 1485355.7330 4115175.9580 4010765.4870 3990924.1530 5678710.5620 5717035.2730 5864794.9480 2311111.8610 2609728.1110 2809085.0020 1757960.6880 1707463.7300 1845777.0530 4553920.6920 4496235.6600 4783345.2800 4478319.1050 4325322.7090 4563600.5740 4590834.2710 4429727.0610 4938341.9080 4729928.6460 4579928.6360 4301552.7440 4698110.8770 4893427.1500 4886091.2500 4440713.9030 4590286.6940 4354681.4880 4735427.4980 4923548.0640 5066906.2490 1479.0332 1860.3472 5770726.2070 5424985.6530 5454910.2300 8228495.8750 8473993.4490
Isoleucine 69 65278375.9300 61460932.5600 59153477.1900 114966921.3000 105553927.4000 103046668.5000 62149363.1700 55773053.7400 54862051.2700 129186640.8000 131002754.5000 142406551.3000 167928319.8000 167579074.1000 169217817.0000 77078974.5800 86661513.8500 93864846.7200 68017159.6900 67678273.2800 66718601.7200 58778749.4200 61505344.8300 63445574.8500 79167209.1900 81440480.1300 77972180.3400 66292693.5600 70123288.9700 65808714.5600 78979412.6500 81518156.1300 79687062.0700 79605810.2200 81092468.4700 80955474.9600 78720460.2400 81496769.8300 78713072.9200 59236730.2100 66973248.1900 63490979.2200 14756.5382 55142.5932 79783898.0300 81541855.8000 82099721.1400 88765675.5000 87217891.1500
Leucine 86 44850255.4800 38882665.4400 41579843.5300 79916395.0800 72288628.7700 67760540.2400 42747321.6500 35743051.5500 36326844.9500 94558902.6700 93358652.1100 104980783.6000 127125160.3000 247617133.9000 253961939.6000 49992336.4500 59718406.6800 65608476.0400 45811396.2200 39822684.7900 45113727.2500 34630800.6900 37384986.1200 39302291.5800 52775027.2200 55639904.0500 51937078.8300 39998814.6900 50304431.3000 40098197.7500 53614088.1400 53684440.4500 52963474.5000 52826143.6100 56906152.9500 53778706.7000 50006900.9200 55559309.3600 48462659.8000 36989002.8700 41493092.9000 39732851.7600 3606.3203 1123.5554 55741024.1400 54554539.9300 54507314.9100 61079183.5300 60252844.0500
Lysine 84 12493371.5500 8945698.3360 7633262.8320 48365670.0000 37774795.1600 41731728.2500 14602657.2600 10697555.8800 12921917.3000 49822489.6000 52703160.6300 63076553.5500 80572550.1900 71143789.9800 72358887.7400 28362445.9800 26616827.9700 33259497.1600 8072304.4880 9734066.8850 9372587.5860 22934413.5600 28912349.6700 28437083.6200 38118808.5300 42664568.3100 42308613.5500 26451545.7800 32106534.1800 31277144.2200 35373183.8200 41117992.7800 41403525.8900 41317942.9100 40041285.1400 42621464.8300 34464970.7800 41173365.3400 38305741.4500 24063717.5000 29808184.0800 27783946.9600 65278.2241 113429.7079 36066075.3400 35901341.4700 38749280.6900 92216884.9300 80643423.8300
Malonyl-CoA 303 130660.3297 145955.0370 142122.5084 40323.9922 44996.1452 36894.5542 108911.3448 116994.3681 106967.4891 38819.4691 37634.5601 36788.8023 21310.0594 14933.2937 11724.3876 48837.8026 43891.8470 41962.5039 140291.2225 136487.1902 113177.9555 504.0976 285.6153 170.4838 43.6013 217.4120 40.4692 92.5117 81.6451 76.3290 81.4330 75.3856 309.9188 73.1388 213.4927 41.0130 130.4891 84.5403 149.2513 163.8182 168.3816 94.2145 279.0382 135.3494 92.1391 86.2343 147.5091 146.8621 45.9743
Malonyl-CoA 428 119348.1456 112817.5553 131344.4474 37046.9310 33703.9985 31388.6595 106075.2296 103266.4076 88179.0825 35512.9581 33964.8276 35537.6727 17820.0584 12773.9398 12138.6837 41511.9745 37784.0397 39183.1821 128927.7268 115599.3886 99036.1018 42.8318
Methionine 104 84871225.7700 79592404.0300 79502364.6500 120554323.4000 112602873.0000 116605509.6000 79380033.8500 73805217.4000 73323163.6500 127598399.0000 128002818.9000 145029313.7000 151157475.6000 154169096.2000 155556750.0000 95334812.6200 101297013.5000 107367501.7000 85807607.9300 88181404.3100 88688118.2700 62579605.6300 61796166.0600 64726010.6000 73517102.4800 75143844.5800 73323679.2000 66754483.6600 68669941.7800 65753498.5000 75219111.6500 74871126.4800 74524414.1900 74852410.9400 75008577.1700 74214219.3800 73258040.4700 77429642.3400 71826134.6500 63226438.2300 67815563.1600 64840744.8000 11947.0875 55856.2587 75574561.2600 75438827.2300 77122364.7800 85117448.9200 82250127.8800
Methionine 61 40721444.3200 38574191.5400 37636027.2200 63617570.5300 60285456.1100 61558585.7800 38285042.4000 35977348.2700 34134939.8100 69589570.0900 70196056.4200 82897442.4300 90440510.8500 90511613.3600 90781474.9900 46904476.7200 52739101.1000 55615147.9800 42028273.1600 41661341.7100 43148785.4600 27724024.1800 28333918.8900 29312411.8400 34854207.2400 35893340.4900 34809095.8300 31185928.3000 31429158.4200 30544001.4300 34446217.6300 35625261.9400 35300770.5200 34507305.3500 35679786.4300 35957633.7100 33831854.8200 35991672.8400 34110209.4200 28391772.0200 31035610.2700 30284903.7500 4303.7487 26817.9929 37677546.2500 35425276.4200 37337616.8100 42780504.9500 41391279.0100
Methotrexate 134 169.7616 339.4181 167.6678 174.1763 177.1496 320.8806 171.8701 336.1739 306.1072 172.1451 339.9756 394.5067 342.0784 272.9173 258.5732 429.3381 159.2346
Methotrexate 308 846.4485 2640.4146 1446.4377 1289.2556 3178.2937 1251.4531 2221.0017 991.5155 2538.6312 1904.6357 1982.3582 1740.4980 861.6795 1712.2547 2053.5905 818.8093 1199.0494 1840.9672 2249.8930 3557.4896 1034.0532 566.0958 464.6796 443.0277 549.9010 1691.3215 1520.3125 553.5495 424.6464 1274.2804 792.4725 1651.0625 637.6869 1894.7033 682.3722 536.6457 672.4820 801.3523 566.2316 360.4904 597.3027 497.9419 460.8563 568.4669 652.6330 653.0037 393.5804 666.3639 1545.7295
Methylcobalamin 147 697.4574 2014.8488 768.6181 474.9197 644.6294 1221.9318 517.3179 782.1186 997.4268 538.3410 814.4213 1317.1502 861.5082 693.1818 452.2435 475.6337 786.7294 1161.6044 791.6019 954.0404 599.2440 242.6178 141.1556 109.2725 90.3253 102.2499 157.6349 195.4260 92.8690 213.4907 177.8355 172.3923 112.7146 124.9007 122.7065 272.6805 100.4650 233.3722 64.5987 327.8233 206.0886 87.7916 120.2086 126.7503 199.5514 78.8990 125.7449 372.9740 309.2828
Methylcobalamin 636
Myristoyl-CoA 428 109937.2565 106438.4027 97794.1318 97902.3186 81295.3937 81635.1793 154159.6670 124728.6495 104839.1208 55639.1450 86219.1273 71210.5994 39920.5593 36340.7194 38757.2686 143745.3759 106012.4452 104806.4931 115132.1865 97219.1781 91825.3684 157.7830 159.2158 79.2571 85.2434 81.2144 160.8676 79.9054 161.5948 78.6692 235.4615 266.1062 235.9244 81.6117 80.3434 175.6734 86.4530 78.0290 79.6342 79.3841
NAD+ 428 48453501.6200 46200326.0300 52784054.6600 26741011.0500 29688757.7400 32936786.4400 42604785.2800 44867297.9200 46797717.1600 27321321.1300 26277446.0500 37553419.5900 27931984.3500 26818472.4500 24418674.3200 34381188.8500 31316789.8800 32257010.1400 47731105.9400 48546170.2900 50160997.6700 3072.6447 762.5205 1905.1477 1280.9661 1333.8251 1634.3203 3306.3073 940.8364 815.6572 1604.8101 274.0764 585.7096 1598.4383 1410.7834 1118.6753 2613.3636 622.4237 204.6420 12950.0087 1857.9423 798.2256 165.6491 1145.2929 103.0642 99.0529
NAD+ 524 35581720.2200 34998807.4800 40586469.4400 22854530.7000 23783494.2600 26274291.7800 33677197.3000 35065523.0000 34804590.6500 21970536.9200 20993341.9900 29336180.0100 21953665.2400 20051986.6500 20548247.1600 27447890.4200 24949120.8900 24884482.5100 35022753.7100 35769863.7000 37408758.3100 3324.0003 1706.9691 2606.8541 2582.4987 3069.8515 2437.9708 4362.2052 2223.7479 1573.4847 1949.4289 730.6747 1220.3328 2843.6621 2313.1670 1076.7361 3905.9257 3421.6746 1779.5972 17349.9148 2555.3192 2880.0976 275.0263 297.2191 3779.2815 1832.2976 830.3226 497.5491 695.3317
NADH 348 329069.0258 518537.8992 437302.8398 1554472.9850 1048900.2060 797312.3756 1592236.3140 957726.0984 522922.9617 1188976.3360 1512298.4020 1092928.6890 713040.3060 725984.9951 714114.7090 1053382.5820 1240334.2560 1353170.1480 534871.2837 361821.6925 336971.8574 281.6583 95.3512 93.2812 94.3904 180.5270 479.2762 269.9106 177.9584
NADH 649 756369.3549 1192698.5910 1015491.7720 3840374.6970 2530090.5390 1786044.9230 3944869.0510 2125064.4980 1192767.6930 2829652.7890 3696014.2120 2565891.0590 1691869.2770 1643881.6810 1691364.7920 2748600.7240 3061495.2210 3215990.3080 1215193.6910 811712.4903 768705.0253 547.0432 776.0687 662.9665 608.3888 1073.2749 290.1932 694.7156 732.1265 386.4644 1049.2308 768.4494 721.4127 824.5848 494.6205 892.4469 282.5462 601.8766 748.5025 627.2362 1342.2611 588.0476 351.9968 651.3050 1188.6087 683.5828 364.5842 726.9169 273.6654
Niaciamide 106 235773.8391 250231.4781 180350.7810 262956.8809 231261.3807 290715.7628 294633.1855 234623.9967 247995.3041 218600.2699 220127.7376 195615.6116 219142.4272 186539.0712 226930.0380 236726.3626 216868.1538 237113.2019 208222.6693 237184.7835 240834.3517 338615.8308 419583.4039 419984.9309 414374.0343 479946.2269 464794.3788 420922.5282 432882.5792 451654.5354 388862.7631 439567.4627 429819.9331 387901.2729 409287.8378 457364.5398 419454.7434 485096.6158 443831.4898 458966.1691 521616.6465 453991.6314 15135.7729 11725.0221 415208.7156 444677.0772 415951.4581 1458865.7940 1348822.5480
Niaciamide 80 10183648.1800 11410062.2100 7562791.7200 12120804.1700 11456252.7200 13583193.2100 12634570.3300 10740274.4100 10205914.2800 10453055.4100 10867361.8000 9689736.2290 11789402.6200 10271927.2000 10690011.8800 11075341.2800 10072687.3700 10856784.9800 8444151.6890 10446904.9500 10527552.9700 14881127.5600 16088956.3600 16063975.8700 17105080.0700 18382713.0600 17561392.6300 17206323.5500 16893184.9600 16617657.4100 16635767.9200 17204509.8000 17267396.1700 16741985.7100 16986947.5300 17091902.2100 16919027.0600 18223930.5800 17140856.7000 17802343.3000 19808051.0400 18897717.9700 67176.7058 44496.5252 16836741.8400 17286211.0400 16386630.7500 37146881.4300 35697081.3800
O-Acetyl-L-carnitine 145 6987159.3440 7088226.8890 7229471.2410 7548242.8590 7634887.2480 7902635.7980 7442179.5130 7106642.1380 7293290.9340 6157785.5940 6513085.2190 8385899.6770 6071169.3690 5953988.4400 5903964.8710 8423991.9590 8545000.1190 8348331.3310 7239276.4630 7373940.1230 6877165.7570 157603.4998 144892.2833 140711.4829 158819.8661 178798.9418 164537.8876 163795.9921 168473.8916 166819.9656 164977.7142 166980.9308 184733.4009 149883.4393 157117.5716 149994.8670 157767.0878 154522.6558 155358.7991 138461.2928 131333.0241 123185.0047 227.1501 564.9884 2462.3171 473.7771 2232.8734
O-Acetyl-L-carnitine 85 237603699.8000 240556558.1000 213769722.4000 246261229.4000 223146533.9000 223027419.7000 238560931.6000 241440250.7000 238201023.9000 221374483.8000 200759394.2000 229366333.8000 223573109.0000 224331794.2000 225329079.1000 257072695.4000 268520835.4000 229561374.1000 243691019.7000 248064175.5000 237604735.0000 7955567.2880 7524716.2700 7586701.3080 7974753.8900 8885699.8050 8307510.3210 8571408.9780 8268437.8470 8420325.7900 8169020.5970 8663500.7130 9383734.7160 7876278.9300 8277802.1010 7836151.1870 7817762.0760 8101799.7130 7993270.1480 6620855.6160 6574194.0140 6527189.0230 800.6736 3951.2599 86506.3325 65000.1748 88123.2181 1431.3096 2217.6497
Ornithine 70 21045229.9100 20275838.0700 18369207.0900 25205137.7100 24401660.6700 25281018.0900 21225142.0700 18323691.7400 18491277.0500 26465562.6300 30743294.7800 33601374.7000 40606146.8800 38686512.7000 38077852.1300 18106760.2500 19085374.7800 21711628.3100 18211396.3200 22480583.1500 21581369.3200 19596345.4700 22511638.7200 21823761.7800 14313134.5800 15788062.2300 14710591.0900 19971012.7000 19120828.6500 20440648.6600 13290685.3600 14845622.6000 14444969.2600 14342988.9600 13626498.1600 13937354.6200 14123485.4100 15302398.0000 15861499.3000 21186486.0700 22245675.1900 21202552.1400 18287.8446 46975.5199 1172640.9080 1088452.2520 1162545.1190 17923.3124 103807.8075
pABA 120 10873.7017 3180.2935 3994.1140 9625.9605 12893.3532 12875.2114 13670.0312 7912.6119 4318.6201 9538.5306 14483.1076 22558.3095 84655.9691 62556.6187 81960.8509 7176.8887 19240.3341 17208.7956 3963.8890 3816.8564 6066.8957 5234.9131 9239.2698 14018.0243 39292.2406 31794.1105 62885.9797 5601.6284 8407.5068 6434.8427 85588.2671 94429.8700 110615.6145 213177.3062 202901.1032 235645.7028 25647.5874 34655.2933 19743.2288 5940.7247 11655.4666 12449.0823 4237.9437 2899.5029 783959.1462 804423.8837 755207.2098 75234.1695 70050.3181
Pantothenic 202 12232341.9200 13989187.4200 13289948.9600 7813871.0080 8516221.0910 8086618.6410 11933466.5000 11967234.3100 10219236.6600 8204017.6720 7794381.1850 8419786.0090 6801643.6540 7189978.0060 7531484.9820 8939223.5710 8950854.9260 7688709.3640 14893966.9300 15521962.9900 14417156.9600 2881421.2370 2974441.3950 2748250.3370 3009087.0180 3260399.2530 3042934.0480 2839636.8690 2868304.0710 2859993.8820 2849835.0460 2981113.5580 2952421.7310 3044903.2400 3003987.6830 3099276.1330 3044648.5960 3131145.3260 2961670.1690 2949043.6470 3323086.3870 2977129.2710 511198.1330 454421.6573 1747088.5170 1621884.4230 1668462.4320 13566381.2600 13005845.0000
Penicillin G 289 POS 32145552.2500 27050139.6500 20442758.8700 33180857.5500 31543762.7300 41337962.4900 33107599.0800 29575750.1400 34810677.8600 25968503.4900 33133116.3100 25791448.2700 37539414.1300 31458339.0500 33307582.1300 30100207.9300 25430044.9400 33790635.7500 22321347.5100 27400848.3800 27187504.5000 77947465.1400 79639460.7000 81697105.5700 80620619.0100 83209788.9600 82145074.8900 80944980.5800 82007549.0400 80614052.5800 83616370.0700 79180547.1700 84954733.5900 80501594.0600 79197722.7600 81669459.4700 82083860.4400 84116513.4600 78131880.7700 77476343.4800 83258905.4100 82329528.2300 3125.7000 2495.8000 91860867.2500 94154197.5700 83324900.3100 1650.4000 5708.8000
Proline 70 36761691.7700 34358440.9800 37303715.6600 41160219.9400 37782521.7100 39014193.4500 42005649.5100 38122064.6000 38039937.2900 41654390.9200 39985532.3300 46997889.5700 48202098.0400 47348803.0100 48096327.9500 38871250.9400 37189514.3400 38171118.1000 35886400.7900 34195311.1300 34622881.4500 15854501.2400 16411721.0700 17098149.7400 17834414.4100 18145382.1500 17926961.5000 17482319.7700 18692002.6400 17751119.3000 17710387.3600 18570523.7400 19165647.0800 18063904.0100 18462208.5700 18605935.6600 18024324.2900 19268030.4600 17846184.0000 14638270.8400 17155392.7500 16030112.6100 5210.0784 36208.8857 16862584.2600 17003767.0600 17037807.4800 15455477.9800 15548801.0200
Puro Heavy 121 3856.8252 2233.5590 1664.8290 2144.4560 1161.2291 1460.6441 2130.9178 3891.1577 1475.0444 1264.0197 2710.3098 663.2723 2595.4506 1807.8656 2203.2251 4989.0170 1803.7499 1000.8758 3678.0638 2591.8860 1834.7420 1395.8143 1542.5320 734.8550 814.4690 607.7612 1296.4284 829.6108 658.3582 1476.1530 652.9937 655.4599 356.0104 1177.7101 1021.0439 1549.1892 615.1201 1234.5348 1153.0977 1781.8275 1060.6603 1003.0958 404.8780 813.7251 1221.9992 513.1610 2304.3963 824.7682 812.1959
Pyridoxine 134 9895690.6500 8691965.3670 7261856.7040 9240172.0120 8830896.2890 10764899.6600 10238812.1900 8715713.3890 9540561.4070 7596970.8180 8864499.1770 7764774.7720 10072834.5200 8403269.1540 8686049.4040 8364847.3480 7285485.6370 9042720.4620 7653466.3880 8611051.3480 8468220.4250 17879210.3000 18234333.4200 19340563.1100 18098828.3100 19786135.3500 18461500.4500 18811746.6800 18644094.6800 19030643.6300 18165978.6400 18955390.1900 18557362.9900 18293814.6600 19666315.6400 20084906.4800 18789867.9800 19895909.9900 18167650.6700 18254835.5000 19734818.0900 19262935.1700 1634.0715 22541329.4900 20944349.2500 22729912.1000 45585852.5400 45780721.5300
Pyridoxine 152 12335128.5600 11271472.4000 9587312.8200 12093747.2800 11356844.7900 13976288.7700 13457508.4900 11441074.1100 11979942.5900 10011763.5000 11516234.9400 9897900.4650 12781263.6800 10844704.7700 11047084.2300 11045192.9800 9417798.7340 11789504.1200 10125535.8800 10869421.4900 10513315.6400 21630723.9400 23550636.4500 24354118.7500 23205861.9400 24998027.4800 23171821.4500 23868400.6700 24663475.5300 23465058.2200 23705595.2400 24907745.5100 23956107.4700 23390155.9700 24885032.5500 25192895.5100 22861655.5300 25459722.6200 22958674.3900 22694075.9300 25965132.4100 24794282.7800 13137.7065 24625.1660 28512751.8600 27498735.2300 29194295.6700 55149324.1800 54376190.6000
Serine 60 34118482.3000 34046032.5700 33759745.4000 49187523.7800 45531200.1200 42537435.8400 30536886.8100 28628195.5800 25849568.8100 53477317.6100 53311186.6700 62084311.8600 65561439.0200 65692567.5400 65485657.4200 33095686.0800 36737190.1900 39392438.2200 37208961.2200 36402222.6100 37715238.4100 19505501.3700 22488498.1800 23623970.7900 29121327.4300 30673042.7500 30201918.6200 23998605.0700 25715590.0200 24085285.7000 30317212.5900 32174513.9200 31784272.7900 28896967.9300 29641586.4400 29827788.5100 30320580.1600 31684402.6200 30057616.2200 22719241.4700 22762003.8800 23910631.2800 28917.9734 161952.5796 30940511.8900 30590871.3700 31455145.1500 26174269.6500 29615091.8800
Thiamine 122 13035049.6000 14201458.8100 11031885.8300 1895.6856 8333.8567
Threonine 102 6202429.0140 6044695.8490 6128856.8400 11352848.5800 9523019.8470 9300255.8840 6425878.8340 5660960.4310 5657383.3810 12522125.4700 12772910.7200 14707419.6500 18584551.5300 17252285.9200 19113820.3400 7202670.9140 7900184.6840 8812301.7660 6319631.1570 6108297.4150 6388450.4340 10659295.3600 11296842.6500 11239498.2000 12020290.7700 12151066.2000 12109920.4800 10988322.9100 11019361.5800 10946817.5300 12598304.5700 12837773.6500 11731923.1200 12681027.8800 13405190.3800 13183602.2100 11604782.1200 12256006.7500 11125733.0600 11100180.9200 11777707.5500 11396938.5000 7160.6804 823.5798 13200425.4100 12798106.0600 12323190.3200 36252527.6200 34900958.2400
Threonine 74 POS 12154122.0200 11245367.7200 11880662.8800 20786319.5700 17802905.3000 17090669.4900 12286961.4000 10378920.7300 10718214.6900 23753595.9800 23479292.4700 26141656.3400 33191880.7900 31642939.0600 33590912.8700 14411478.8700 15582905.8800 17454484.1200 12263843.2400 11629319.6100 11729524.3400 20213713.1500 19811184.8800 21835157.5900 22375266.4300 22670261.3500 23194704.0500 19793610.1800 22192498.3000 20958448.4000 23367450.3900 24218230.5600 23222446.4400 24468218.6600 25113997.7700 24888509.9400 22181695.1600 23948044.1800 22027673.4700 20476206.6100 22552531.0000 21438301.5700 19558.0048 79004.0656 25187609.4700 23771709.8800 23972667.2000 62063042.1100 60315629.5900
Tryptophan 118 14237449.1600 13276583.7800 13171099.1800 29551397.5700 26058412.3800 26320894.5200 13598207.4300 12750953.2900 12668960.6100 31340349.2800 33015461.1700 39301384.7700 44239994.4000 45339475.0600 44711801.7700 19795744.5200 21827518.3800 23354545.4900 14704604.6000 14799312.1200 14671992.7200 7890577.7620 8096044.5600 8630365.2110 10567394.9600 10962275.8400 10552160.3500 8846887.1280 9103087.6330 8767610.4260 10637934.6300 10869830.4200 10867992.2100 10739037.6100 11060214.3900 11070221.9700 10728965.4100 11037092.4000 10813519.1600 8259520.1140 9033990.2890 8617923.2520 231.5173 2387.1956 11420161.1300 10689537.3400 11322946.0100 17200190.9500 18108155.6400
Tryptophan 146 42790479.8300 39243875.8000 37782833.7700 78395150.8100 73346275.6300 74455324.6800 38447993.0700 38202708.0000 36548965.4900 86377688.3900 88804000.7200 105985665.3000 113243949.4000 114409427.5000 116047328.5000 57350028.2700 61718098.9900 66389657.3800 43456624.2500 44198874.3800 43144924.6900 24600009.5200 24474344.2000 25433506.9700 31801209.3300 32971328.3500 31316469.5300 27509238.0700 27463914.3300 26255796.6400 31520870.2300 32619071.2200 32295530.8300 32273187.9700 31799278.1800 32929443.2700 31143317.7500 32594253.7100 31882217.4400 24226386.6600 26446289.1200 25036486.7200 1541.7124 8899.1958 34220064.1300 32209225.1400 33753048.8600 51037578.9100 51184096.1700
TVB-2640 386 508.7521 168.9860 167.7579 166.3273
TVB-2640 412 360.2920 380.2011 666.4769 617.0857 204.5943 677.7873 1253.3235 345.2359 360.6443 1426.9236 360.3632 504.8015 333.7978 877.2519 407.6624 1000.9773 607.8826 588.7056 347.0387 193.6442 696.4273 205.1640 209.0333 322.8591 617.8290 485.2094 165.7510 727.2822 417.4121 342.8816 208.3928 328.4477 183.7273 161.9978 630.4221 406.6645 367.1687 204.6449 408.7297 208.3764
TVB-3166 116 13557.2097 11953.7498 10926.8919 9250.5486 10779.0016 12749.3448 7599.8299 7167.8075 7806.1837 10968.5918 12896.3498 9636.7752 9340.6732 5300.0323 13754.2347 10646.9688 7279.1149 17195.1784 11387.1156 6427.3863 9790.6635 3562.8594 3730.9392 2143.5583 3346.7314 2513.2387 3924.0803 3560.8541 1463.8910 2522.4602 2717.3484 1464.6381 3168.2550 1382.8255 1644.4413 4379.2469 3106.5399 828.2787 4171.6962 3572.2746 3749.8294 3164.4381 2522.0662 5571.4710 2505.3629 487.6835 1032.4550 777.6802 1000.1469
TVB-3166 342 602.7579 817.4520 1022.8808 335.2721 334.3449 974.8242 627.9417 203.9013 670.3185 202.8339 206.9971 610.6627 345.5393 408.1187 204.9289 201.0714 798.7421 610.3623 404.4912 331.0937 331.8040 1019.9671 209.1155 324.3825 526.1088 193.0567 631.0150 208.9584 164.7330 404.7442 166.0491 396.4683 1076.5035 483.6209
Tyrosine 123 46716939.6000 42940829.1100 49825924.2000 88508306.1400 84744788.4900 86496965.4700 47314522.1600 41403957.4100 38415849.8700 96332995.9800 104461801.6000 129171115.8000 136777881.4000 136230758.8000 135984717.4000 65052056.9000 69795574.9200 78849410.7500 50035668.1200 50532011.6200 56879358.5900 45997826.3600 45267184.0900 47878936.3100 53782341.3900 53209938.4100 55077714.9800 46515715.7100 49712305.2800 47677911.9200 54963580.8500 53438736.0800 57477986.2400 56330981.1100 57008492.2100 55375582.8700 55761391.4500 51178642.2900 52585165.6500 45368628.4800 47794428.8800 44961070.3200 7326.5696 36425.5922 55208332.4700 50043657.6100 53755270.5700 86856226.1000 79804486.5000
Tyrosine 136 57271640.4600 59389794.6900 60002157.4000 109948927.7000 97605028.4700 97200853.8800 53726371.6500 47265911.0400 49764263.8500 106700984.6000 120399863.3000 141001618.3000 149675101.7000 156131015.2000 154910880.8000 69980425.0000 77746812.9600 95047890.9100 61231825.0100 63793684.6600 59961890.5200 50421019.8000 52911044.7600 56566473.4900 62422477.3700 60225524.3500 62165201.3400 54778539.7500 56350326.6900 54853636.3900 64649561.4700 66201231.7200 69623652.1600 61049917.5800 66747881.0000 69201505.6000 65746819.9100 64386333.5700 60272439.8600 56327938.2700 54694509.8900 54176959.0300 11378.0726 43962.9254 64949401.8300 58585524.2800 64557896.6800 98234644.4800 92366494.6700
Urea 44 9219309.3620 8124700.5170 7706250.8130 4718197.9510 4042687.6590 5159974.8670 8269217.4410 7497671.0820 6837437.7040 3764746.4910 4161337.7720 3570150.0590 3913259.4200 3421989.1080 3479734.3600 4285700.2030 4653663.4860 4321211.2740 8796861.9980 7768424.0470 7895457.2150 12957919.4000 14392912.9800 14053819.9000 9748892.2060 10929313.3000 10253010.1800 12653140.1000 12479647.6600 12680559.5700 9372464.6070 9538051.7110 9720845.1740 9405563.7950 9558749.7030 9367272.2570 9179068.9400 10134692.4600 9355106.4200 13884320.7200 15186162.2800 13908588.4400 2111177.0150 2580593.4430 1557969.2380 1554960.6940 1546906.6950 86351.7835 59069.3091
Valine 55 9567886.0340 8905824.8450 8653678.6850 23482970.0900 20973091.0200 21130734.4800 9571278.9670 8840498.9860 8900002.8030 25686676.9000 25922101.4900 29543084.4400 33411085.8700 32921607.5300 32829214.9300 16033373.2400 17988104.9600 19212659.9400 9806087.4940 9656555.6050 9998011.3680 10235157.3000 10668451.6200 10998508.9200 15984344.0800 17078564.4600 16398370.4000 12151883.5100 12812695.3800 12265573.1000 16483536.3700 16809720.8400 16348380.9500 16243009.4900 16852242.3200 17257763.8800 15488417.7400 16920125.3300 15994789.4100 10330297.1200 11683410.8000 11478605.6000 10349.2111 36433.1507 15526514.9000 16202923.0800 16434942.4700 37517503.0100 37004354.9300
Valine 72 29506064.4500 26199838.1300 25396620.3000 64277518.2200 59188930.3300 59648755.6900 29147664.9200 27145418.4100 27340060.6400 68650395.0700 69299908.9600 78071324.3800 85707071.2300 86801570.1000 85371246.9000 46473546.6600 51288645.6100 54422923.5400 29045747.8100 27980092.5000 30118969.2100 29560832.5500 30735567.8000 31223360.5500 44564331.7600 47201366.4500 45289564.1600 35099238.6000 37128523.2800 35640462.2900 44772810.6900 46797655.1400 45392779.6700 45641080.6800 46055851.3400 47807576.1600 43890085.2400 47467649.4200 44093192.5300 30381301.9800 33026443.9600 32334154.1900 36641.8399 97368.8061 43606837.1800 44666093.5700 45020206.9400 88656785.2000 87401231.9100
VY-3-135 355 615.5857 1672.3509 1683.7320 358.6019 1399.9969 1403.8367 498.9467 994.8263 3206.1904 707.8926 1128.6017 687.1384 210.3946 1596.2597 2841.9932 208463.6252 1368.2711 4428.5761 679.2226 2094.1105 194.1031 790.6260 397.8357 1843.3102 323.0003 1218.7632 409.5974 1162.9687 418.0015 332.0679 211.0239 1042.0328 654.8657 648.2363 501.7735 359.7105 328.4074 369.8287 399.0878 1137.2435 593.4438 1146.9270 401.8189 399.6792 590.1242 879.3009 397.6851
VY-3-135 412 41639.6882 46498.2720 34745.9168 25230.5985 61278.3177 134516.8969 26149.0423 29844.3098 134249.3654 20419.9289 38633.6890 24701.5292 11286.8610 16402.3424 50401.4003 6566731.0870 21860.8620 76476.5612 23984.1378 20061.4363 34005.2127 8297.4712 6211.3568 19663.2799 5051.0607 5181.3324 20004.3325 47051.7450 12550.0732 10736.6329 9133.7377 7381.3562 4908.7926 8518.0813 8365.4253 5137.7662 3946.4235 5063.2281 6655.6928 8102.6531 13611.2146 11684.8175 5249.3193 5002.0063 9876.1687 8098.1822 22525.1822 2946.4030 4229.2593
VY-7-137 233 612.4000 502.4000 499.2000 1308.1000 668.0000 769.3000 335.0000 499.2000 2389.8000 493.1000
VY-7-137 508 59297.2150 44874.5768 35732.3256 82740.9273 121066.5497 102642.3715 65016.2160 74062.3583 75229.4125 166341.7507 167594.0517 184982.6206 239816.1270 141071.9301 181765.0668 132339.7675 109855.6566 85563.5715 50607.4649 21981.3354 52914.0515 3505.0284 6239.7326 6901.1561 11250.0283 12323.7412 14738.2942 5747.8025 9257.2301 8278.2537 12586.1073 26131.0802 12757.7465 17958.4285 18815.6307 13558.7561 17198.4169 15667.6464 10186.5347 3756.8917 6700.1788 8681.3716 2130.6278 2118.9736 20344.0479 22396.8267 27214.8855 1053.5793 2402.3496
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
Acetyl-CoA 303 444493 C00024 5.59
Acetyl-CoA 428 444493 C00024 5.6
Acyl-L-carnitine (18:2) 85 6450015
Adenosylcobalamin 147 70678541 C00194 4.98
Adenosylcobalamin 341 70678541 C00194 5.01
Alanine PARENT POS 5950 C00041 6.35
Asparagine 87 6267 C00152 6.7
Biotin 227 171548 C00120 2.81
Cerulenin 207 5282054 C12058 1.56
Cerulenin 89 5282054 C12058 1.56
Choline 60 305 C00114 10.87
Citrulline 113 9750 C00327 7.04
Citrulline 70 9750 C00327 7.04
Cyanocobalamin 147 5311498 C02823 4.32
Cyanocobalamin 457 5311498 C02823 4.29
Cysteine 76 5862 C00097 6.03
Cysteine PARENT POS 5862 C00097 5.95
Doxycycline 321 54671203 C06973 2.66
Fasnall 218 16230362 1.78
Folic 295 135398658 C00504 7.79
Glutamine 130 5961 C00064 6.57
Glutamine 84 5961 C00064 6.57
Glycine PARENT POS 750 C00037 6.91
GSK2194069 344 67376285 1.56
Histidine 110 POS 6274 C00135 6.34
Histidine 83 6274 C00135 6.33
Isoleucine 69 6306 C00407 4.38
Leucine 86 6106 C00123 4.14
Lysine 84 5962 C00047 12.26
Malonyl-CoA 303 644066 C00083 7.98
Malonyl-CoA 428 644066 C00083 7.97
Methionine 104 6137 C00073 4.57
Methionine 61 6137 C00073 4.57
Methotrexate 134 126941 C01937 4.76
Methotrexate 308 126941 C01937 4.5
Methylcobalamin 147 123134034 C06410 9.06
Methylcobalamin 636 123134034 C06410
Myristoyl-CoA 428 11966124 C02593 2.81
NAD+ 428 5892 C00006 6.1
NAD+ 524 5892 C00006 6.1
NADH 348 439153 C00004 5.98
NADH 649 439153 C00004 5.99
Niaciamide 106 936 C00153 2.54
Niaciamide 80 936 C00153 2.54
O-Acetyl-L-carnitine 145 7045767 C02571 4.1
O-Acetyl-L-carnitine 85 7045767 C02571 4.1
Ornithine 70 6262 C00077 11.59
pABA 120 978 C00568 3.86
Pantothenic 202 6613 C00864 2.68
Penicillin G 289 POS 5904 C05551 2.56
Proline 70 145742 C00148 5.17
Puro Heavy 121 439530 C01610 1.47
Pyridoxine 134 1054 C00314 2.66
Pyridoxine 152 1054 C00314 2.65
Serine 60 5951 C00065 6.97
Thiamine 122 1130 C00378 10.31
Threonine 102 6288 C00188 6.15
Threonine 74 POS 6288 C00188 6.15
Tryptophan 118 6305 C00078 4.68
Tryptophan 146 6305 C00078 4.68
TVB-2640 386 66548316 1.44
TVB-2640 412 66548316 1.51
TVB-3166 116 72947731 1.64
TVB-3166 342 72947731 1.61
Tyrosine 123 6057 C00082 5.5
Tyrosine 136 6057 C00082 5.5
Urea 44 1176 C00086 4.07
Valine 55 6287 C00183 5
Valine 72 6287 C00183 5
VY-3-135 355 1.53
VY-3-135 412 1.53
VY-7-137 233 1.43
VY-7-137 508 1.53
METABOLITES_END
#END