#METABOLOMICS WORKBENCH dmukha_20240717_123850 DATATRACK_ID:5014 STUDY_ID:ST003366 ANALYSIS_ID:AN005516 PROJECT_ID:PR001941 VERSION 1 CREATED_ON August 2, 2024, 11:15 am #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:PROJECT_COMMENTS Project PR001941 PR:PUBLICATIONS Submission Pending PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus O’Connor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Malate dehydrogenase (MDH) inhibition assay: Fasnall does not affect MDH ST:STUDY_TITLE activity in vitro ST:STUDY_TYPE Intracellular metabolomics, medium metabolomics ST:STUDY_SUMMARY The enzymatic activity of porcine malate dehydrogenase (MDH) was reconstructed ST:STUDY_SUMMARY using NADH and oxaloacetate as substrates. LC-MS/MS was used to monitor the ST:STUDY_SUMMARY reaction by measuring the accumulation of malic acid and NAD+, as well as the ST:STUDY_SUMMARY consumption of oxaloacetate and NADH. Fasnall does not affect MDH activity in ST:STUDY_SUMMARY vitro. 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:NUM_GROUPS 12 ST:TOTAL_SUBJECTS 48 ST:PUBLICATIONS Submission Pending #SUBJECT SU:SUBJECT_TYPE Synthetic sample #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | MDH:NA | Fasnall:NA | Time:NA RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-Blank.mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | MDH:NA | Fasnall:NA | Time:NA RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 03 Blank Sample source:NA | MDH:NA | Fasnall:NA | Time:NA RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 04 OAA No ENZ No Fasnall 00 min Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA No ENZ No Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 05 OAA No ENZ No Fasnall 05 min Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA No ENZ No Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 06 OAA No ENZ No Fasnall 10 min Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA No ENZ No Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 07 OAA No ENZ No Fasnall 20 min Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA No ENZ No Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 08 OAA Porcine 1 to 100 No Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 No Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 09 OAA Porcine 1 to 100 No Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 No Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 10 OAA Porcine 1 to 100 No Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 No Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 11 OAA Porcine 1 to 100 No Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 No Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 12 OAA Porcine 1 to 100 0.5 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 0.5 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 13 OAA Porcine 1 to 100 0.5 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 0.5 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 14 OAA Porcine 1 to 100 0.5 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 0.5 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 15 OAA Porcine 1 to 100 0.5 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 0.5 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 16 OAA Porcine 1 to 100 1.0 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 1.0 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 17 OAA Porcine 1 to 100 1.0 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 1.0 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 18 OAA Porcine 1 to 100 1.0 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 1.0 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 19 OAA Porcine 1 to 100 1.0 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 1.0 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 20 OAA Porcine 1 to 100 2.0 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 2.0 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 21 OAA Porcine 1 to 100 2.0 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 2.0 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 22 OAA Porcine 1 to 100 2.0 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 2.0 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 23 OAA Porcine 1 to 100 2.0 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 2.0 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 24 OAA Porcine 1 to 100 3.0 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 3.0 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 25 OAA Porcine 1 to 100 3.0 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 3.0 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 26 OAA Porcine 1 to 100 3.0 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 3.0 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 27 OAA Porcine 1 to 100 3.0 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 3.0 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 28 OAA Porcine 1 to 100 4.0 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 4.0 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 29 OAA Porcine 1 to 100 4.0 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 4.0 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 30 OAA Porcine 1 to 100 4.0 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 4.0 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 31 OAA Porcine 1 to 100 4.0 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 4.0 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 32 OAA Porcine 1 to 100 5.0 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 5.0 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 33 OAA Porcine 1 to 100 5.0 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 5.0 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 34 OAA Porcine 1 to 100 5.0 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 5.0 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 35 OAA Porcine 1 to 100 5.0 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 5.0 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 36 OAA Porcine 1 to 100 6.0 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 6.0 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 37 OAA Porcine 1 to 100 6.0 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 6.0 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 38 OAA Porcine 1 to 100 6.0 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 6.0 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 39 OAA Porcine 1 to 100 6.0 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 6.0 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 40 OAA Porcine 1 to 100 10 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 10 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 41 OAA Porcine 1 to 100 10 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 10 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 42 OAA Porcine 1 to 100 10 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 10 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 43 OAA Porcine 1 to 100 10 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 10 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 44 OAA Porcine 1 to 100 20 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 20 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 45 OAA Porcine 1 to 100 20 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 20 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 46 OAA Porcine 1 to 100 20 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 20 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 47 OAA Porcine 1 to 100 20 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 20 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 48 OAA Porcine 1 to 100 40 uM Fasnall 00 min Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:0 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 40 uM Fasnall 00 min.mzML SUBJECT_SAMPLE_FACTORS - 49 OAA Porcine 1 to 100 40 uM Fasnall 05 min Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:5 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 40 uM Fasnall 05 min.mzML SUBJECT_SAMPLE_FACTORS - 50 OAA Porcine 1 to 100 40 uM Fasnall 10 min Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:10 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 40 uM Fasnall 10 min.mzML SUBJECT_SAMPLE_FACTORS - 51 OAA Porcine 1 to 100 40 uM Fasnall 20 min Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:20 min RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 40 uM Fasnall 20 min.mzML SUBJECT_SAMPLE_FACTORS - 52 DMEM/F12 no adds Sample source:NA | MDH:NA | Fasnall:NA | Time:NA RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 53 Blank Sample source:NA | MDH:NA | Fasnall:NA | Time:NA RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-Blank (3).mzML #COLLECTION CO:COLLECTION_SUMMARY 20 µl of the assay mix was mixed with 80 µl of 100% methanol (80% final). CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Enzymatic assay CO:COLLECTION_METHOD 80% methanol extraction CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY The MDH activity reconstruction was performed with different Fasnall TR:TREATMENT_SUMMARY concentrations. TR:TREATMENT_COMPOUND Fasnall TR:TREATMENT_DOSEDURATION 20 min TR:TREATMENT_VEHICLE DMSO #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The samples were centrifuged at 18,000 g 4C for 20 min. After transferring the SP:SAMPLEPREP_SUMMARY supernatant to new tubes, centrifugation was repeated with the same parameters. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Enzymatic assay samples #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% Acetonitrile 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:COLUMN_TEMPERATURE 40 CH:METHODS_FILENAME DM_metabolomics_samples.txt CH:COLUMN_PRESSURE 900-3000 psi CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Schug's Lab AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:ACQUISITION_DATE 2023/01/18 AN:ANALYSIS_PROTOCOL_FILE DM_metabolomics_samples.txt AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS SCIEX Analyst 1.7.3 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:DATAFORMAT .WIFF #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 01 Blank 02 DMEM/F12 no adds 03 Blank 04 OAA No ENZ No Fasnall 00 min 05 OAA No ENZ No Fasnall 05 min 06 OAA No ENZ No Fasnall 10 min 07 OAA No ENZ No Fasnall 20 min 08 OAA Porcine 1 to 100 No Fasnall 00 min 09 OAA Porcine 1 to 100 No Fasnall 05 min 10 OAA Porcine 1 to 100 No Fasnall 10 min 11 OAA Porcine 1 to 100 No Fasnall 20 min 12 OAA Porcine 1 to 100 0.5 uM Fasnall 00 min 13 OAA Porcine 1 to 100 0.5 uM Fasnall 05 min 14 OAA Porcine 1 to 100 0.5 uM Fasnall 10 min 15 OAA Porcine 1 to 100 0.5 uM Fasnall 20 min 16 OAA Porcine 1 to 100 1.0 uM Fasnall 00 min 17 OAA Porcine 1 to 100 1.0 uM Fasnall 05 min 18 OAA Porcine 1 to 100 1.0 uM Fasnall 10 min 19 OAA Porcine 1 to 100 1.0 uM Fasnall 20 min 20 OAA Porcine 1 to 100 2.0 uM Fasnall 00 min 21 OAA Porcine 1 to 100 2.0 uM Fasnall 05 min 22 OAA Porcine 1 to 100 2.0 uM Fasnall 10 min 23 OAA Porcine 1 to 100 2.0 uM Fasnall 20 min 24 OAA Porcine 1 to 100 3.0 uM Fasnall 00 min 25 OAA Porcine 1 to 100 3.0 uM Fasnall 05 min 26 OAA Porcine 1 to 100 3.0 uM Fasnall 10 min 27 OAA Porcine 1 to 100 3.0 uM Fasnall 20 min 28 OAA Porcine 1 to 100 4.0 uM Fasnall 00 min 29 OAA Porcine 1 to 100 4.0 uM Fasnall 05 min 30 OAA Porcine 1 to 100 4.0 uM Fasnall 10 min 31 OAA Porcine 1 to 100 4.0 uM Fasnall 20 min 32 OAA Porcine 1 to 100 5.0 uM Fasnall 00 min 33 OAA Porcine 1 to 100 5.0 uM Fasnall 05 min 34 OAA Porcine 1 to 100 5.0 uM Fasnall 10 min 35 OAA Porcine 1 to 100 5.0 uM Fasnall 20 min 36 OAA Porcine 1 to 100 6.0 uM Fasnall 00 min 37 OAA Porcine 1 to 100 6.0 uM Fasnall 05 min 38 OAA Porcine 1 to 100 6.0 uM Fasnall 10 min 39 OAA Porcine 1 to 100 6.0 uM Fasnall 20 min 40 OAA Porcine 1 to 100 10 uM Fasnall 00 min 41 OAA Porcine 1 to 100 10 uM Fasnall 05 min 42 OAA Porcine 1 to 100 10 uM Fasnall 10 min 43 OAA Porcine 1 to 100 10 uM Fasnall 20 min 44 OAA Porcine 1 to 100 20 uM Fasnall 00 min 45 OAA Porcine 1 to 100 20 uM Fasnall 05 min 46 OAA Porcine 1 to 100 20 uM Fasnall 10 min 47 OAA Porcine 1 to 100 20 uM Fasnall 20 min 48 OAA Porcine 1 to 100 40 uM Fasnall 00 min 49 OAA Porcine 1 to 100 40 uM Fasnall 05 min 50 OAA Porcine 1 to 100 40 uM Fasnall 10 min 51 OAA Porcine 1 to 100 40 uM Fasnall 20 min 52 DMEM/F12 no adds 53 Blank Factors Sample source:NA | MDH:NA | Fasnall:NA | Time:NA Sample source:NA | MDH:NA | Fasnall:NA | Time:NA Sample source:NA | MDH:NA | Fasnall:NA | Time:NA Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:0 min Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:5 min Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:10 min Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:20 min Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:0 min Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:5 min Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:10 min Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:20 min Sample source:NA | MDH:NA | Fasnall:NA | Time:NA Sample source:NA | MDH:NA | Fasnall:NA | Time:NA Formic PARENT 664520.1213 4884780.194 460169.1554 1593790.417 718122.3927 484207.6384 1364384.822 814289.3446 461304.9828 656650.1234 771091.8975 420240.6825 290271.1784 379137.8911 647211.2798 373208.2649 489201.332 811468.7934 667570.0301 1089314.749 706583.7569 550883.8326 513701.2082 554966.4218 834623.092 567392.8744 324833.372 1449309.39 425572.4042 476968.1564 228160.6095 541663.4626 512590.3002 562688.6314 631340.9137 880792.1916 504213.7482 587670.9318 357639.9362 374427.122 338626.7541 870751.2064 318888.6498 694694.5367 288720.4311 753257.3964 450565.1298 386846.0277 613370.9491 847917.0353 946928.8934 3346787.457 254970.7873 Acetic PAR 103824.7807 2910640.848 111654.9015 58054.33106 96434.15673 107972.6322 71682.91718 65887.58977 909988.4278 1217996.13 1178983.773 1123216.792 1282645.621 1001065.708 1098536.974 1153919.351 1345655.269 1190533.436 1192512.936 1250199.475 1078700.252 1516349.348 1180377.064 1452122.945 1350578.529 1086733.053 1155985.326 656317.0278 1308102.36 1240163.462 1264557.723 1017808.759 953262.3988 917319.994 1279011.972 954164.8161 1414905.582 1286601.251 1456059.241 1277253.578 1277160.457 1340237.659 1202092.895 741952.9021 1122481.414 962338.0371 957806.4235 1572488.002 1013165.345 1319890.192 1137864.119 2487240.132 83396.8106 Propionic PARENT 16913.25499 93073.25826 21319.86356 14475.36282 8769.651011 10059.5501 5416.485527 14509.30666 2159.868714 10424.1099 7279.564203 14076.94486 567.2148028 14096.93841 12881.32553 2236.535892 1025.541591 7764.054583 8616.207823 6872.623029 3569.288595 5964.965415 498.5908365 7419.266922 4802.486567 1250.177541 1642.570378 2479.19975 2267.824405 13905.08262 812.6401504 5442.148235 2328.591103 3637.423728 2861.745851 9405.175065 25860.32327 375.5754096 4322.650114 2387.6211 8202.202473 9985.195348 6704.981079 2133.962887 9827.524997 12500.82127 7436.635748 9350.764375 7086.972964 11294.86471 2930.809602 49020.63706 19561.79077 Pyruvic 32 9755.814216 5530852.388 5855.180628 304657.1505 295162.8485 310005.9435 342967.3247 317026.8371 273935.2153 196636.9778 213409.5164 250933.9538 228541.1343 186052.4569 162597.3894 240363.7041 211943.4006 170422.25 123307.9586 250739.6559 244384.3667 200671.5024 153039.336 282697.03 264168.944 223007.0505 208687.8298 284356.0599 280692.178 234558.2243 192321.7631 320424.3992 299862.4743 258298.3394 222426.3818 301857.5566 282400.6558 221170.9613 118072.5633 329900.3678 295015.3831 222384.586 107640.1895 285626.7763 282050.4824 213373.5547 145129.1425 310600.6142 284408.2366 177990.2754 91445.20781 5126916.994 8593.259511 Alanine NEG PAR 15425.93571 1223295.096 4370.669602 33446.89739 3214.884807 4236.773741 4983.392392 9678.485137 5106.084441 3030.689872 5513.745598 2681.357568 1609.764424 420.8732752 24135.94225 9196.325169 6631.684897 2225.995739 2453.096116 455.1357507 9227.303087 7570.260004 10591.13867 727.9959025 14809.84861 714.4728391 1003.143889 4008.191441 8143.812589 4108.150804 5494.909391 5877.905842 5704.213849 2711.595173 3037.688833 4180.26332 293.4213935 2790.32733 8524.842849 3961.303438 1683.495846 1555.468755 7218.533623 4234.981848 6411.185797 7113.490459 1311.321774 17312.05839 17081.28824 9014.980444 3219.602235 1172134.026 7016.170499 Butyric PAR 73298.38512 3816726.755 97264.45289 317711.3943 279452.6474 296342.3521 312112.6304 308653.4366 325111.1624 245388.3946 254309.4674 306177.6791 226011.3226 273229.2277 210718.3606 295872.7074 258883.94 233811.2762 215173.7269 315293.1323 304915.3757 269017.4726 249651.483 326985.7416 292207.4484 321085.2993 320842.123 351057.8073 363847.0181 309742.4908 191323.2632 388400.4871 348832.9779 304292.8503 292629.6877 369519.9056 362229.5862 266817.0729 218663.7736 389023.7395 349735.8623 333534.8541 206863.4166 353972.872 337137.3436 283126.501 205912.7235 357862.0421 355345.7629 289021.7686 186448.7635 3432317.035 90279.55325 Lactic 87 2393.639378 2057.239121 946.725731 3177.667765 2904.591157 2144.88094 5042.695914 1815.800654 1056.074031 2416.78422 6498.154323 4015.345556 2990.118464 5092.647345 6086.088093 2771.980329 1069.010148 507.5864271 1215.157493 3872.11472 2343.085928 9773.056845 732.8556639 502.1292298 1710.160013 893.3909161 2583.546202 5212.397637 8569.105898 6280.825631 2774.174003 1127.216767 3625.357596 3463.764859 1489.027982 3564.008823 4241.414473 2846.455133 895.4595928 1963.417401 4156.70301 898.3734163 7797.414024 1776.744874 2224.058306 2737.452833 5383.367512 2194.766211 3013.465067 1241.122939 1465.076168 973.6720205 1849.482053 Lactic 71 Malonic 59 27570.38481 42534.13956 61036.16038 164722.0126 359157.3844 478606.3476 742102.4447 209664.736 145432.9577 235795.0718 246104.8681 128866.0022 143454.663 157182.5414 198000.5656 103513.7307 108663.8547 125466.2299 168105.3178 137883.4098 201940.3219 233894.5562 240447.8573 87548.20763 174535.9624 124987.8059 206883.5944 211789.8334 159178.1157 178531.0282 191059.4411 136220.9067 199910.5363 153606.05 204052.6 168069.0484 118704.932 180065.8398 161257.2102 135407.236 138035.5499 128045.3737 156727.7691 121113.8617 171549.5147 162261.0593 159958.1782 114527.004 166532.3374 232685.4985 188367.9824 48884.1156 8430.175156 Fumaric 71 18666.02957 41484.12102 23854.15078 20611.52366 60184.7147 121523.3057 26253.55011 221564.8915 708243.3571 1384253.064 2387924.922 151610.4643 831354.2797 1556311.756 2563122.878 142744.0579 853397.1404 1586687.007 2887684.494 172259.8515 796641.7194 1506732.545 2701708.159 147644.6336 750561.6072 1257376.4 2207138.211 136393.7653 571523.2692 1058931.563 2180902.877 128304.1323 587608.4195 1168031.463 2077368.544 80674.71363 658800.8278 1437750.943 2529650.089 83733.68911 643585.6793 1243851.85 2566087.059 113599.0621 800706.1159 1440114.244 2732544.103 155519.9115 845165.8171 1650242.488 3101231.282 30205.33893 9184.438776 Succinic 73 16807.90253 84165.1071 43310.21611 82435.0692 146024.2334 136321.0706 92347.58801 83858.19604 95931.8012 105125.8046 114933.5132 97922.10709 97701.38061 79149.12564 98839.55467 100185.9823 72077.32099 129795.0817 78202.92746 128367.1824 52759.46456 82992.08828 95073.6334 49450.36927 88552.56819 67457.4279 117655.4097 64535.7819 48394.79295 75338.43865 89761.41221 63363.0132 94760.21935 55014.58427 62771.16812 73591.0858 72569.00395 71573.72608 93978.08901 51015.68229 76590.14178 89121.80257 74314.05137 60277.90833 68359.7686 58058.63835 64097.37913 58428.85483 78140.30459 79702.72364 85695.8858 120911.6423 16214.16464 Succinic 99 29751.64363 19345.29434 30908.04224 24325.91114 17017.24713 11250.5663 18535.96638 17970.82936 12981.22693 23408.26445 9275.777109 31712.96129 17344.77847 14127.55148 20684.33346 11051.46228 16069.5308 17069.83724 21240.38647 18176.71436 23391.11456 20803.38747 22787.52861 22204.05153 21703.34372 25423.67753 24264.35025 21241.25512 15055.59286 15774.28061 29255.30876 5862.149398 10791.83531 43338.12314 7123.223805 24155.15435 27940.11144 27156.67373 9903.122124 21474.14825 43851.532 13726.36122 16577.74286 11054.25711 18556.10083 14442.57715 12196.64625 15855.94542 11015.76792 21864.86925 8376.251589 23451.42982 13099.94733 Cysteine PARENT 150243.3925 418573.4112 48158.63388 21673818.53 19961596.01 24579721.62 23111360.05 23381113.58 25154793.49 23072917.42 20510338.78 21490948.73 21885897.37 24125456.76 23272485.21 23915397.71 21921036.31 22867686.18 21989876.57 19953935.56 21698080.01 21254509.37 22355737.59 20387633.84 21922686.31 20859829.26 21107476.23 20397303.06 20926294.1 21465757.12 19254657.13 379379.9363 6419.164701 Taurine 80 2183.174136 104828.5384 2001.473564 5526.74638 5282.931175 5061.028354 8846.956154 4209.931364 10626.13464 4343.779318 5555.571047 2131.256725 3070.8493 7327.226325 4484.638226 4368.232473 3847.356011 2029.658862 3178.829541 5042.946797 4355.495989 3440.444916 2598.635945 2743.72543 5794.964224 2934.007333 2668.654379 9705.576052 7681.843562 3455.229801 4754.068249 5351.193996 3627.753016 2906.616163 4133.24897 5432.404459 5365.86176 12651.50424 23048.2727 6549.157135 2216.427916 3001.26939 8224.175953 3787.217711 3806.425862 5789.059068 14658.35095 5011.269978 6731.117919 9831.871238 3611.952335 209886.6613 3429.308336 Oxaloacetic 87 3994.76259 786.737485 1037.498333 6364116.609 5668302.28 5937103.014 6038902.237 6763997.823 5347595.824 4786592.387 3227457.595 7068847.728 5715099.336 4232249.023 2352728.924 5851026.672 4985878.891 3676530.805 1296984.273 6576548.061 5700014.789 4207322.357 1836215.302 6358857.958 5575308.408 4381342.485 2171093.581 5525525.031 4931859.976 3732438.096 1772029.723 5493912.802 5307505.421 4137395.646 2333705.113 5650195.123 5041912.261 3545732.671 962468.2761 4977773.474 4612716.576 3064696.187 788897.1571 5340565.91 4978139.509 3370711.074 1172868.14 5316694.644 4297375.271 2394524.182 575171.2398 1562.525248 1988.201392 Asparagine 113 12076.2417 2247800.373 1719.660146 3660.545366 3018.149006 2463.140869 6667.978398 6293.555986 3999.174583 4402.178777 2718.858758 4148.006033 10531.78094 4191.683468 2561.34969 1672.932601 4275.535573 4328.977635 5091.556841 5514.861353 2849.628741 4586.596441 1962.116766 3680.106537 3898.788225 3521.217862 8272.016175 2093.441244 3026.572194 4609.599071 4763.773894 3810.664809 2644.183183 8050.233221 1408.921226 1759.247502 2302.809817 5464.216384 4213.168374 2490.49146 2515.490443 2171.621674 3425.580762 7567.547211 2711.910099 2612.156864 2961.668724 4935.302746 4643.604922 2714.116109 2356.866814 1961445.541 1568.296219 Aspartic 88 8733.52527 10978524.01 5444.250367 7773.858281 13004.95282 8274.706759 13651.90252 8389.41115 7477.592767 9331.295343 6673.771442 18859.26717 9687.259815 8683.479408 9977.56504 19445.14703 7033.969488 5445.424577 11582.11261 12815.75339 6529.35859 14671.89405 6254.673054 10491.31397 7970.856328 5140.655419 5536.045089 9813.676295 13213.61312 4833.133403 5605.04119 7960.481696 6202.412517 4521.041197 11742.11288 11366.78329 8497.591799 7025.736361 10019.41932 12366.42429 9147.510109 5735.718743 13415.3474 8886.004182 5507.506263 4235.505047 12468.90561 4340.252024 13962.28469 7663.836435 6503.900521 9186926.841 4737.186962 Aspartic 115 2101.834391 2374137.911 1344.345627 834.9590131 1549.224152 1254.924578 768.499001 1206.699681 2715.88347 2546.273866 1773.910276 2101.933389 2064.365073 3039.437017 1161.857143 2504.057169 2332.565465 592.7467569 3329.711066 2277.115141 998.9754132 1823.053511 1141.530719 953.1943639 1978.787266 1384.379813 337.6026649 1981.150708 2400.978449 532.0016352 1222.367814 1554.209854 1269.405256 1918.539701 2154.029751 1049.354416 829.9262729 2827.534373 882.3459948 1256.439913 1161.523101 722.7921765 5199.029998 1495.182875 1877.754419 2554.527245 2892.000091 826.9605087 2554.734321 1876.198046 708.926213 2226289.033 1307.302189 Malic 115 70607.16981 138797.6099 246485.1276 381035.321 488904.9652 583054.6795 346050.9311 2673549.981 10437871.48 20356632.33 33568491.73 2308615.774 11165856.59 21711199.8 35455309.57 1961140.993 11616529.43 24607438.97 41665124.02 2261826.699 11931498.11 22733525.17 38823556.55 2020029.481 10283941.12 18394245.48 30018060.79 1735847.405 8336817.4 16330681.37 31478235.86 1510757.729 8302882.333 16357738.1 29978450.16 1520732.629 9256534.036 19471722.08 35853483.37 1459749.122 8566274.475 18641032.48 37728277.42 1920495.405 11735216.79 22317343.27 40421139.56 1691114.578 13278260.49 22497430 43502198.82 327359.5693 210768.9879 Malic 71 48531.16854 60413.7706 80626.10088 131650.7283 194978.4877 251127.8357 125855.7647 918468.9187 3610228.762 7008791.099 11484617.04 778598.1486 3983304.024 7395772.119 12344756.93 661074.4677 3834446.448 8569926.426 14745006.31 774326.9938 3945057.516 7946578.271 13477796.25 673184.2703 3669456.614 6309119.287 10573839.08 598188.5589 2907794.999 5679288.706 10735952.41 584017.2818 2978356.999 5713391.524 10481822.98 543191.8794 3274709.088 6848067.553 12916663.64 542788.7171 2921798.506 6550979.862 13806013.21 642790.2206 3974465.739 7493600.467 14572528.49 585326.7236 4495087.029 8134829.589 15314052.1 83713.62549 37805.8392 Ketoglutaric 101 75365.26712 2113719.741 142809.3152 57087.78198 184053.5813 209404.9434 179787.8844 253498.269 189217.056 212408.0929 355785.1563 320673.5247 141051.8186 328839.0229 166349.7796 119529.3929 262084.8203 286713.7361 367669.6503 145740.3174 338125.7451 315308.3683 146475.835 65188.02819 193465.9715 303941.2886 177907.3688 168768.1319 97782.8797 609431.6046 74680.94324 96660.92265 206554.3063 96083.8085 165726.099 664778.9266 97018.06341 92322.83161 217415.0634 143260.6554 352871.6658 148730.4847 219547.3928 218543.3531 112878.1716 74127.82546 179157.4729 96679.63839 337094.8491 238154.8872 694287.6476 354492.6589 137923.6138 Ketoglutaric 57 49307.55039 505965.2001 59479.20625 28696.00615 46077.62767 24830.50413 30625.3043 11476.4154 21998.84913 39412.21833 32810.14315 27661.7968 43728.93891 46224.99002 18139.9003 17049.75886 35398.31249 92719.5747 28024.59693 31880.2086 27344.13605 20998.31898 70897.51772 35297.65813 23855.09904 13133.00075 53140.27228 33516.70125 41742.30344 30234.09118 30427.88875 44836.11323 43488.49049 20425.67905 16206.55965 53558.22958 22240.8765 39996.03707 37977.98485 67823.11901 94945.31159 57281.23667 43787.74692 Glutamic acid 102 34948.56146 10304911.97 13202.73656 29235.22121 13114.12613 53064.83998 26966.53917 32394.29338 40524.48671 15911.53401 26681.52343 24904.89301 54750.96094 25306.90947 15789.46416 31653.06926 54517.56391 19035.47095 56249.48453 48237.36541 50368.7388 63511.11495 22448.37157 51902.52867 42314.40491 36554.85472 17420.76085 19512.76017 25968.65725 33636.61433 31401.48306 14285.90469 26460.17195 28986.90234 17021.99643 13160.08368 16046.52848 34775.06479 33324.70648 50701.66258 35906.79768 55976.81332 26989.61437 21279.30804 27510.54892 43318.51096 13261.23048 31746.55545 29138.86978 16711.72113 10789.53318 11280357.06 13208.03026 Glutamic acid 128 2971.457885 5490119.151 1579.022895 15900.73486 16802.69364 18158.25604 13624.34176 18916.73526 10174.75532 16692.87193 13637.92035 17996.58809 26659.527 18866.09181 20804.6886 19339.48718 14859.67496 17893.37205 12267.91277 18925.35674 13608.83428 15888.19862 14572.5494 16697.8576 16514.86788 16282.27419 16180.54883 14698.56862 13315.18689 12351.29389 16700.83505 15901.60464 12806.84534 20258.76972 17751.10841 13114.85874 16368.29636 12339.58405 16163.14639 15494.8201 17668.39858 13990.8216 17887.936 17604.79563 16362.15034 17008.83393 15543.61561 17853.49225 18952.73908 12574.66422 13449.62576 5421308.801 1754.787004 Phenylalanine 147 2299.643525 24431206.09 1537.932623 2380.293731 3912.464805 777.589036 2412.51129 1134.4856 2305.006026 9662.04463 7315.176723 4802.933557 728.7926069 5027.483862 5711.77783 3399.833903 2148.909981 475.9379087 1512.765465 1288.9115 1142.874768 1013.543426 1644.285396 1529.690572 9641.603571 1862.028187 1725.695737 630.898428 3368.350183 3240.85366 773.3239433 3576.967611 7049.525258 4204.20699 4568.215562 3019.988011 2009.788219 3209.256882 974.2167447 1919.640163 1148.109181 1295.628592 2646.717085 1369.525675 1164.100057 748.7129963 2139.239996 1234.148005 11888.6171 2060.732521 4912.029078 22510755.58 1329.737853 Phenylalanine 72 1051.962047 11074831.11 822.0956643 2160.44082 3787.909984 7980.961891 1527.097996 3074.404634 816.6371435 1308.862022 1367.884253 719.3587363 1718.649492 717.533935 740.089571 1164.081396 1867.38822 3880.487569 1347.798779 420.6824946 1200.197165 1023.409327 2312.295184 367.5535442 9906150.771 Uric 124 3428.822905 1009.994869 1569.784535 8094.879089 5621.307344 15605.25035 6913.36128 12581.17115 45491.7006 10959.2311 49527.36098 408817.0491 14287.1929 28318.26532 10648.61982 68236.25634 17297.46158 21784.109 16012.60654 8032.658641 154087.812 4945.242013 5365.806518 4198.942603 62434.07249 5020.481441 2581.149578 10686.60608 10265.45243 8988.451478 25166.04711 31730.63568 5370.702478 6307.036373 4594.394172 80683.37723 117573.4802 334319.0612 3304.31628 169058.1116 63965.47834 34273.42135 11923.71772 535618.7038 46889.69402 29986.21631 648816.8619 43202.15108 264272.1635 68870.60562 132346.5941 1488.998014 4977.767336 Uric 96 307.6979657 52.33747721 412.6629415 952.8995249 1824.558289 473.77298 1118.045516 13482.51821 1648.852768 15029.64834 131882.3368 2056.386185 3699.244678 1317.302698 16725.40182 2366.393546 3355.282849 1604.352213 1033.565254 47766.20121 82.19675514 467.2512832 44.52863863 16742.32448 1288.544351 506.2155733 847.0094801 1763.735096 3145.332019 113.69959 195.8909955 17561.99078 40979.72042 114870.9588 61513.49457 19869.93454 6458.8393 1788.859133 183113.3555 11998.89813 9709.072845 250667.026 1321.729904 97112.58032 26050.64504 42948.24371 Arginine 131 900410.0948 60456768.08 131695.5026 60573.73663 31069.93459 35377.08104 23195.47188 37963.82471 34085.54869 25467.72648 29996.0756 16372.84487 13960.44082 17171.95242 17717.83798 25251.14753 17678.59792 18668.55382 26352.09828 6996.340291 18378.17828 10508.47352 13358.95187 16249.62143 29236.22784 11568.08849 25484.254 19927.88413 13617.71369 11328.51932 14229.55382 17894.62243 15141.31111 13576.86116 18082.1588 15174.41987 9663.070244 16028.34993 21126.15003 9679.077291 7351.705135 11789.91664 11534.6815 7587.703884 16189.59413 8063.173458 17568.18216 23124.32667 14194.38555 16400.38374 11319.90502 59012519.33 72148.35547 Arginine 156 51809.18031 3778261.885 6566.609328 1120.542387 2028.580352 1366.495412 1227.86324 1837.224493 636.3249211 1040.74783 754.6775614 1038.445823 1037.76585 743.216168 1438.383834 1339.280018 1327.813452 800.7978916 782.0087031 1004.080218 1359.793513 570.5249292 831.9018299 1082.163515 1456.621085 1621.23093 928.104518 1044.816174 496.3935664 952.3692208 729.372984 540.5790412 537.8100571 947.1579712 675.0868951 474.0928869 620.1841199 1530.056205 830.104333 890.1230348 894.1104398 707.9516537 838.1016507 499.5730626 486.9331139 925.1963812 744.1370526 742.4679035 1010.498844 806.6243875 574.1475308 3679933.73 2263.07899 Citrulline 131 1796.083625 13565.71784 1445.084798 1608.75824 2701.611003 1985.33402 2289.186674 1925.126284 3077.741664 5024.078288 3006.791691 2208.978003 1293.109574 1925.076954 2323.671894 1516.026481 2066.345427 1296.913263 2085.441338 1837.459412 2433.619402 2046.020382 1813.860554 1376.887447 2661.507371 1376.459234 1699.188581 1273.965429 1889.339782 2029.326068 1737.594373 4829.284677 2764.6669 1122.091849 1650.45298 1116.072031 2599.241585 5178.574759 1437.518251 1536.941061 1400.495807 1314.75648 2898.707103 2595.432998 1058.250989 1196.905492 2220.771081 2198.180219 5391.300794 3408.389424 494.609141 14472.01591 857.3761858 Glucose 59 1942.96946 206906352.2 12396.85815 2027.767547 2555.108882 1565.179767 3165.748184 4084.472041 2931.552231 6622.603289 3205.715245 1846.20768 5931.594865 1053.711331 21241.12229 3101.448823 5410.197774 2847.367787 2031.751449 4886.671251 5134.931796 2869.758811 3125.27443 2835.091897 2694.275913 2201.788722 4555.140587 3497.596264 4529.89806 2496.216497 5752.789395 1655.590139 3167.737171 2338.830462 5046.053359 3633.756521 1890.011897 3401.414792 2854.052706 3627.394496 1906.361415 1553.743805 6045.387831 1989.722907 1713.69281 2553.979785 2856.548949 2751.91767 14645.97546 3398.070322 3479.308267 200883475.1 7043.242144 Glucose 71 82753515.6 1003.308893 6377.54386 293.4651286 81553813.3 492.2530563 myo-Inositol 161 24918.82915 2450339.375 12223.39279 8117.80049 6316.896226 9328.930773 11353.30105 5173.206698 3447.954372 5122.943821 4994.585518 4623.365796 11357.4272 7305.127098 9346.277937 3437.455797 3790.273569 5716.928703 3066.190333 4016.415598 3020.494556 14689.90225 8550.445268 13549.5649 3671.507458 3961.521747 5585.975321 7175.87726 5512.703716 7782.679388 11270.17212 5293.15261 10680.6504 9861.048861 11982.93437 4780.246783 9840.867398 3316.219389 6096.327287 9343.574746 9343.006702 11535.13535 8284.393946 9326.140049 5286.073527 5358.345987 3674.183043 6034.262481 9470.332591 5174.948059 4884.626358 2000774.746 9252.428418 Citric 111 285600.6818 Citric 173 16454.5638 15385.11523 16499.02345 HEPES 80 1670.026203 55741693.13 816.3832034 763.8478732 531.1186096 452.0979824 1415.509628 762.1359633 476.4053807 1399.223428 698.0106496 928.0135244 2134.575644 1240.678272 1394.154048 1269.41462 742.7451582 1433.18977 901.7113874 1841.587936 584.7062986 772.5866101 1409.187806 993.6893923 591.6849222 753.3962847 2007.173951 721.0359228 1534.326212 769.6168883 1583.075979 1224.950908 2173.467737 1056.948665 442.5929799 1453.285855 883.1083016 1631.629035 852.5864799 1057.120426 765.6992512 2403.102554 1410.697849 1424.572752 608.9128646 1243.575809 1039.801531 922.4704618 460.0701382 583.6563355 1694.706173 52757468.3 991.1477897 HEPES 107 456.8946936 1431888.285 307.7815557 611.1091266 330.9934928 1176.553678 149.1966513 635.0448992 493.0269902 361.6705726 622.2434004 291.9263484 583.2847946 733.4945492 154.9084345 1326.284751 346.3479632 455.0836684 909.7254371 610.6610004 618.7250454 152.468352 1378.493708 917.7040113 156.5504345 760.8060737 308.0243227 309.0148377 507.9959098 451.7677524 877.9935405 305.8429562 1306.074786 290.0618825 153.6907203 443.6293599 606.3794562 290.875083 886.5276212 606.9452975 744.4655774 725.794051 1028.017928 785.9636829 1018.836027 456.5081424 586.8237206 687.8329303 743.7700969 919.8804753 1592.735023 1392435.08 754.5386082 Cystine 120 6082.171894 17606339.69 14286.74552 4009.190869 3340.533692 3860.153933 3980.182846 9275.835671 3671.915239 3745.529633 1355.681789 2404.723555 2637.536371 2088.440051 2955.163285 2666.039354 2758.778239 3102.744185 2718.156287 1911.776181 1142.305186 2544.821847 2551.841206 1987.971216 2548.594508 1389.965002 2575.902894 2275.033929 1956.23081 3040.735155 1370.665843 1496.016246 2180.239125 1277.93224 1592.514471 1236.828632 2598.975316 3615.615657 1823.336768 2078.322322 2024.656728 2095.135645 1293.62431 2053.452966 867.0835563 3732.407799 1805.40549 2600.619233 2448.405891 3519.205249 2535.36381 12904971.18 11171.45459 Cystine 74 1747.978897 4679880.084 2605.021949 986.4561492 787.3316577 1043.772107 521.7702264 939.5370354 605.1756205 88.42913668 602.3885571 318.9689837 84.86057148 86.29437953 461.0334402 318.5325255 174.0630483 84.61539609 344.4045928 260.2380401 355.3822496 352.463581 171.8236894 88.12031952 90.24845468 525.0773806 156.3011346 83.00057001 354.2004077 66.76802053 87.22518369 85.06838052 321.7998327 167.4934115 83.59816234 669.1093549 199.0427247 337.5056979 253.4073373 165.0721418 342.2413704 166.9237252 240.0435817 248.781005 162.7129233 165.7068396 3697000.12 4134.596396 Penicillin G 289 5645.128037 7042.440856 3829.094586 4592.24499 3737.911182 4702.968434 2818.196962 2761.07142 10023.75687 3174.158128 7994.058713 4676.119741 2601.440517 3801.104891 1704.205364 5826.874854 4175.803709 5891.727618 5593.615113 4237.743502 11060.14405 6575.532987 5196.54129 5360.62592 8275.773963 3967.334909 4307.261177 2707.190585 2763.637463 2855.993231 3557.069436 1608.864322 4899.394014 1680.360651 7640.221534 2311.594352 4019.487795 5762.113151 3332.754027 5491.271532 6507.434627 7228.604118 3564.622491 3372.501279 3979.072505 3633.569774 3714.713587 5891.914566 2847.500688 4414.472893 6247.270229 3671.227819 1588.533995 Phenol Red 93 231.9898351 20667408.85 297.1143933 410.205816 253.7827885 881.5886789 1083.093362 379.9908309 359.3810675 563.7461296 533.7256606 266.7658731 513.1806917 269.1572267 425.955887 431.2899046 312.0180072 496.6143173 459.5875151 343.6297982 285.2116278 591.3279179 391.6878692 228.3742046 358.9380544 214.705176 313.3797064 435.6158764 344.3001927 282.4211682 345.2586503 343.8780519 269.3949354 408.2790464 276.5017817 493.6902335 643.7820023 226.4066446 489.499732 359.797858 811.978654 451.0940612 357.6435898 229.4636726 515.407766 537.1023001 451.8595238 554.4883937 360.9580264 972.8973741 831.7003829 18177793.86 281.2044378 Phenol Red 195 12837988.29 11356731.85 Riboflavin 243 242.1315612 9278.65116 359.8121711 318.6831437 660.3920051 224.6535851 789.4546939 240.4729955 456.7620841 317.451654 428.70046 401.1725061 500.4882098 460.282903 479.326917 551.3803679 364.7577605 233.9700226 356.1097705 294.0813336 421.4073495 366.1220124 339.3131501 595.5564601 274.725074 485.6409947 487.1894844 449.3986722 386.8714766 677.5913175 207.2575028 304.8673825 278.6566909 357.5586298 470.961973 342.5867461 418.6726119 444.1456636 163.3059949 593.9749213 233.0025403 445.1660424 535.7993268 436.1008915 348.4975871 773.869222 363.5493575 382.2359496 280.1440557 418.6974869 908.8199321 9570.742438 455.3737432 Folic 311 4921.393812 2384328.805 11499.30698 7338.921888 2195.686598 5274.03998 4735.182933 7616.247597 6775.972496 5863.374854 3064.347988 1707.70272 3438.888928 1524.695268 3923.607769 2461.26474 1574.807322 4105.584946 2749.337486 3742.300315 2399.691276 4098.828006 4360.506607 3505.000828 4741.985427 5124.348821 2699.450999 2263.720636 2406.239613 4250.199831 2232.945938 4361.745564 4213.268773 7388.464623 2947.552499 4374.915662 4627.506675 2712.965959 2270.567548 3252.824787 2564.796702 5133.860884 4256.72289 3297.881758 6445.238005 7973.378302 1513.256832 3210.050996 2500.326093 5978.791708 3348.00135 2060444.845 3381.436585 GSSG 306 50158.05793 3153.927664 1773.501095 2236.835771 588.8301189 1092.447217 682.014619 741.8862079 1903.624184 2578.257539 1506.112216 1751.487209 2436.030758 1427.603062 1140.064824 1758.314286 1516.147423 1462.164343 2747.819942 1954.101026 2209.27873 1042.962998 1975.870863 1195.232906 1119.439517 1402.475235 1550.704776 1961.580904 1170.627063 1811.09283 776.3412015 1628.164225 1176.353339 2369.05558 1465.597577 1306.73206 911.5529957 1128.264886 623.0042853 1421.890438 2548.721081 923.9615153 856.3422585 740.2742257 1089.353122 1724.796478 959.1974473 1761.433057 1126.762119 697.6027887 906.9653242 1776.297472 1516.864583 GSSG 179 2327.1019 51.99084522 29.88328145 35.08972905 99.97954058 33.91139767 32.81085714 123.9626175 17.49300668 35.03391881 55.10829587 32.68658936 56.39264791 34.73855376 102.9684519 32.93055524 56.39023052 31.81639319 27.94076534 33.82288166 11.69074492 32.721784 68.14291073 32.9408332 127.0748419 NAD+ 540 399.2359492 1351.795086 195.5037484 1928723.451 2104674.992 2152866.573 2390263.012 3458147.24 7354485.606 12601458.63 19553868.43 3471650.012 8489664.708 14024937.56 22336528.29 3424843.696 8438266.858 15181582.34 24304827.97 3720964.518 9055445.436 14696265.66 22841612.74 3785900.957 8034780.359 12783278.29 19336219.06 3656549.475 8036336.972 12573838.22 20714696.85 3876351.786 8055892.32 12053920.21 19739571.29 3602307.894 7962257.773 13380570.29 23211425.62 3513241.184 7731505.85 13169861.13 23532404.43 3945042.458 8895924.426 14290671.09 24089896.59 3623510.756 9579810.305 14828753.59 26724173.91 17430.82762 3841.489996 NAD+ 273 303650.7293 360900.3991 371004.4372 416419.0059 573581.4192 1251579.841 2072487.904 3228876.435 600315.9089 1415826.619 2278547.99 3620261.515 576424.0057 1404161.623 2411856.44 3973606.316 665336.3861 1498387.271 2434519.902 3765159.403 671816.5591 1369849.28 2112933.576 3255005.59 645484.0616 1353613.227 2024560.865 3385590.104 684980.4382 1324436.201 2041823.469 3228018.838 636755.2113 1348832.015 2192632.816 3846026.794 629764.3136 1302837.422 2205952.72 3872460.589 688771.4439 1516819.746 2341280.54 3918025.66 670603.5854 1619752.061 2503296.832 4360609.505 3145.920859 472.1377677 NADH 408 263.6919947 445.8672429 130.6299596 14249588.36 13086346.69 13750309.88 14561826.91 18096283.14 13626188.86 11604387.7 7674195.397 16435419.49 14156547.34 9690096.247 4805812.577 14883765.64 11900136.72 7710393.891 2725731.227 16313783.88 14176184.81 10014676.05 4097823.273 16154062.94 14177131.4 10669860.71 5103255.248 14320405.18 12837990.16 9019141.803 4417601.05 14655604.05 12982645.02 10193083.05 5638120.468 13966092.48 12137471.1 8270713.185 2346400.496 12727117.22 11325620.08 7914565.984 1694046.857 13334631.76 12226302.87 7591004.2 2547608.555 12558742.02 10591720.28 5446114.652 1188446.47 679.7320927 576.6781479 NADH 335 4428613.365 4191359.503 4248382.619 4362376.945 5357761.244 3970492.334 3378830.215 2291967.39 5125384.155 4124253.196 2874857.66 1476680.363 4422919.816 3513073.083 2272599.268 793050.3021 5005067.419 4174384.081 2800097.454 1195431.556 4597734.407 4151542.01 3134900.337 1510333.154 4147982.932 3683916.181 2612238.839 1220224.005 4336543.316 3840355.889 2937921.724 1573828.499 4181441.541 3616890.36 2417149.033 656497.6405 3597974.806 3329193.138 2194763.333 478460.4849 3954228.481 3471420.554 2175866.353 718936.7775 3695525.965 3173694.945 1564377.942 366629.5575 NADPH 408 172.3837848 207.7113894 160.7631539 290.5054917 202.5621824 198.4075198 203.8819646 251.1778196 687.6574449 437.1575279 424.6585137 300.4356003 213.3401681 260.786322 204.8661993 225.6957993 404.6600459 420.5069959 363.0676129 372.2926107 149.1809995 138.098383 269.5610428 435.5868306 424.5895248 358.8485447 142.4622013 369.0894715 251.1956986 426.1023683 402.4770594 201.6034305 281.1664325 185.7732836 176.1748991 170.9274624 193.8026824 149.6702909 239.9686931 207.9686319 234.0650677 547.7511152 330.5566764 640.9594845 278.6110945 206.8737121 331.6058186 228.8785537 128.0366374 198.5058352 156.2356528 237.2259161 488.736787 NADPH 328 Coenzyme A 79 535.0272805 902.5269981 294.3904736 13172.08377 15450.46843 9183.565241 16953.91055 17997.27982 21050.44944 13558.9969 12414.21637 22101.11283 13751.00724 22947.81293 21902.88613 21502.69219 24100.25413 19075.19032 22967.56712 18539.79508 14788.11153 19382.8827 24900.46083 19363.35419 22315.71201 25721.6096 14388.17455 13295.14952 8048.045929 17149.77926 21489.17899 9176.858906 23139.70528 15684.46174 25159.78639 9005.747608 10039.91858 20525.65552 17235.64668 20439.82276 21696.04806 22699.31405 23089.89468 4851.320993 11965.32403 22401.10634 23024.90618 19646.37352 11010.60458 13118.5702 22715.69786 429.9628016 741.3978058 Coenzyme A 408 165.696399 293.104043 94.56669907 174.5795819 189.9424755 179.4486913 86.65145745 520.8083951 332.3161541 255.9735197 488.5879322 744.3708715 484.286383 337.2030562 186.4999539 422.148301 465.3148358 185.335609 278.1847176 284.856624 181.8333211 494.2851304 722.9624887 93.18520847 599.4447134 175.7089935 497.1145139 179.2532815 741.2615428 267.7076731 281.7922508 684.8506241 345.5140607 235.7096242 632.8394124 340.9805741 363.6947345 178.2068661 255.0676274 767.3799667 875.091914 186.3220867 452.9361321 460.8239121 536.9326625 866.959346 94.47398096 779.0045667 730.1735566 80.83867083 FAD 79 698.907485 462.4551616 321.8593319 5241.876556 3388.471526 4655.974966 3008.23129 1513.946211 1683.892318 518.2087321 2161.23661 555.082229 1183.261201 678.2642078 784.7301094 548.8905431 434.3779832 947.695304 271.1188789 1080.817387 794.1144914 912.7449524 919.4755312 765.674409 1183.291922 729.0357201 1970.147994 756.1125271 423.9027036 1140.102683 1060.771668 766.1187225 1759.492353 1137.649134 723.3694824 524.304168 392.7052999 393.7988571 675.3519735 1096.734528 1747.22215 526.9321746 547.5493708 984.9723557 1299.543642 581.5027774 1000.785504 744.2300541 321.3122537 1035.115248 597.6304051 932.1924138 234.8702241 FAD 408 96.56387556 47.84416214 97.18307224 Acetyl-CoA 79 349.6750874 341.47416 259.1778019 5375.122468 3335.811461 2837.789555 3886.559989 3576.104826 5865.363062 7703.625485 5996.374517 8176.533645 5768.071942 3769.000332 3264.205487 6868.47217 3493.588937 4836.81394 6235.47747 3626.001715 3619.345192 6697.799652 8152.646371 7129.770939 9519.054118 7276.37349 6224.493739 4744.220452 7038.772502 8557.831604 5435.119224 3409.005382 5621.535482 4438.658309 5522.444458 6066.641709 7414.401068 7572.698736 3442.165679 5308.121077 8818.328063 8899.979335 4351.056906 6918.570801 4827.894129 6945.947972 7309.046814 4746.433467 4261.920603 4497.805815 2952.268457 383.0083511 889.6541539 Acetyl-CoA 408 383.2321218 71.22398352 233.9543554 541.7870972 139.0033163 154.0352102 230.3987085 271.0612392 554.298634 141.9452854 417.3375532 432.6243706 272.6776476 351.8780046 369.0058757 146.9501548 291.854954 351.7091637 224.4634858 122.2133887 306.230708 230.7463435 389.6718807 224.4478209 386.3635068 223.8821078 315.439752 289.4515421 372.8242879 353.3205774 59.54387143 439.9562895 218.571489 149.0176568 372.0656881 147.0006548 294.5059715 293.4229449 564.9018661 634.8539975 578.5248378 217.5816679 749.3470521 426.043216 274.577253 466.9547307 278.3317276 115.8170547 104.2738789 Acetyl-CoA 461 284.9863501 119.8679133 215.3581695 273.3906347 434.2463582 79.29808786 274.765017 277.0772793 74.05795102 141.9427539 301.6138667 148.2460219 136.6326263 214.8151029 205.5603993 141.3788481 69.9344041 206.5817963 141.8782935 477.9709301 204.9750611 426.0591261 289.3730414 399.3951636 227.8741974 374.2996368 592.5709155 147.4625037 290.5987217 676.8510088 220.7872603 236.1351158 341.2352633 297.7952912 147.8291919 137.5942543 787.1352124 148.0786748 360.6956506 223.1367472 143.3982127 283.6984376 431.479881 590.3704973 342.7670497 381.3177936 358.604208 365.9775617 105.5111773 51.67495375 Propionyl-CoA 408 390.9103163 152.1542086 386.876565 435.578973 231.7673086 412.0975602 311.4973201 581.8584719 334.4817453 307.631898 469.4531728 258.8245934 467.7638915 257.6013891 388.7887685 274.2728783 548.6978486 281.1013214 295.1854961 375.1113811 367.6880968 290.3836336 468.9032027 289.1214264 222.9222067 360.1356876 332.9847692 221.1793663 624.8359926 146.3515633 360.7743488 335.0629098 186.1795605 246.6278597 228.0884796 270.0889128 522.2827647 275.5049981 299.8344642 521.3447251 278.6278024 341.7288216 696.4608881 357.5403808 398.6548285 377.2886848 414.6378036 299.541079 624.0573303 378.8071941 376.834139 460.3102509 602.0314222 Butyryl-CoA 79 537.6464788 619.1962044 408.1862197 2482.293357 3812.989998 2727.852339 3095.032019 1283.342322 926.4571686 195.8550079 872.1097108 991.2880996 574.3847288 512.7963855 1045.31928 1377.821865 792.0699405 573.3985297 413.4986612 834.4626313 447.1563381 776.5065259 644.8921687 640.0418494 446.4256465 202.2933935 657.6668722 779.0647357 738.6041545 599.3452123 1105.16824 986.0298885 644.129452 1341.180761 536.5341626 842.4170324 603.9250731 526.5551499 170.0474419 721.3491492 682.0697066 445.70238 616.304024 560.9935967 649.1574481 338.9187012 728.7113876 530.0622438 1001.074433 684.7183568 329.8530844 483.8824527 288.790848 Butyryl-CoA 408 49.60763036 133.9159933 275.4374476 257.3127973 212.58185 216.2351119 215.3163049 47.74665669 257.4347704 43.99430896 134.7870592 81.83689087 46.6740076 45.84663421 47.12286369 166.5544565 45.27337875 83.85925553 92.03398271 42.25507203 43.47911213 86.45524308 123.0779089 49.11130023 86.44631234 262.9235325 46.77655438 170.4730672 83.90715722 48.31358219 90.4878495 125.3283497 43.94189556 42.65694133 88.84751565 83.16207435 86.4536957 132.372119 46.2347967 84.95301749 159.4723055 132.8768349 165.4375276 89.29970947 125.7579306 48.1835632 187.034943 48.19591894 Methylcrotonyl-CoA 79 277.7077594 308.2111767 470.7873108 19821.93119 20512.09831 17741.57952 16707.20563 18343.99495 17452.37486 6202.369742 14747.61804 21286.29651 17409.81877 11022.16146 7859.906568 13594.23415 14188.92953 9344.450813 13364.60578 13699.43875 12697.21825 12545.50591 11190.52843 17510.30188 16328.00765 16181.31622 7093.274557 13991.89575 11356.31411 9820.637337 9904.290827 11660.48168 14074.71111 12630.53137 7728.118527 12520.42973 15922.53945 12344.2832 4934.860115 12374.07206 9118.464079 11553.39491 9090.922962 12250.63442 13896.69505 5405.870909 10002.7507 16505.40253 10236.49359 8220.062026 7769.373829 699.2875 459.6259764 Methylcrotonyl-CoA 408 411.8504926 415.7797895 389.0775479 243.334518 255.2035259 773.6525837 91.3073869 1105.776402 314.0915452 156.1986292 526.5871343 1296.409811 398.828974 386.3688692 427.2960828 728.1620244 585.5407878 311.6289036 490.0364547 256.5638047 308.009267 739.5801487 700.1198465 342.2226156 638.285073 1199.949012 842.931646 184.7292614 173.3600071 329.1096129 260.4770162 92.61726646 164.1700466 283.1973797 99.98790053 584.0846699 421.4637434 354.9646674 772.5140666 431.831031 986.2798062 504.2561317 430.1622552 1024.973315 793.8261298 870.5348886 259.2434289 853.9449862 Malonyl-CoA 408 169.6331767 213.7976813 288.8136 331.0033367 284.1196553 258.9435865 185.1294111 172.9282669 201.1203522 260.9088543 136.0815935 306.5334648 180.3249371 181.069687 257.7277119 191.6830191 122.82977 384.3689826 160.1666175 159.7883404 216.0652207 262.2601172 134.056492 492.2868143 137.8247436 270.7885667 214.9475162 161.8094869 163.1902458 398.8051126 263.2976834 280.7049304 192.4271011 358.3262043 258.2306732 148.3968989 366.4980505 214.4431355 284.9760313 186.1530076 483.6947565 292.9982732 157.2418245 81.73003712 202.6652923 223.6873027 274.3962339 274.079636 185.694032 319.8987481 242.9211343 329.9795824 145.81449 Malonyl-CoA 426 Succinyl-CoA 408 131.8012139 236.8858921 126.3264615 394.8367449 236.8278018 241.0496387 291.7768775 332.7146807 344.4420013 310.8497181 193.6772802 393.7078155 268.8644806 191.9744972 241.9860374 412.3681692 127.4853477 295.8575516 730.9965085 491.5596873 537.8962477 382.9771207 116.1493238 399.9042776 363.7916308 221.9016625 327.75931 419.0418131 164.0782509 337.5569482 421.1848237 290.1223046 293.735676 355.457517 228.0646885 210.6632192 481.9599182 501.9290281 194.3396113 405.8892193 337.0540587 387.8513675 508.7394718 371.3411767 317.4551152 295.8728431 470.324683 270.4050249 547.2069053 447.833507 434.700268 306.1104656 343.4548767 Octanoyl-CoA 79 1056.716183 267.0244822 449.0626647 367.3893545 814.8290354 704.774614 808.3900826 367.225851 336.1753302 357.7061931 426.370429 359.0404562 643.7532115 357.3520679 609.1842432 940.6565846 259.395288 271.6743198 186.5991413 354.4257388 266.3379132 711.5608994 439.3985908 705.2614218 567.6347671 655.463675 339.4813808 254.1513593 349.0856328 454.2178865 266.14212 451.7335145 353.0104673 640.9767476 566.5878195 422.6527489 384.2223921 522.5973082 526.3429221 1295.405242 352.6814214 647.19977 509.5336267 270.2493024 438.6376351 435.9205071 607.8101008 268.4865506 782.4158175 419.4786892 261.3664471 535.5010853 527.9180404 HMG-CoA 408 484.9904039 206.6848175 419.3485341 147.5820859 228.5721379 372.7990774 223.789478 233.9141632 211.2374737 384.4548897 457.0752895 139.6545289 300.1055485 455.39741 296.3019945 507.7054467 669.6396073 186.757433 279.4093754 299.8010513 221.1284642 145.3237391 434.2521994 303.7175032 138.0386434 530.4083147 427.8413236 440.8122069 198.359105 218.7369863 780.749884 438.0747146 215.0948803 370.6955391 343.1415254 290.3186386 294.2515859 440.5212963 283.7444278 377.8164046 147.6761841 218.6364077 421.985842 303.4737629 296.3531165 390.0177478 354.5090077 489.1050618 157.6637937 237.6633835 455.4241132 215.0332527 426.3648045 HMG-CoA 426 Lauroyl-CoA 408 264.9986775 224.2586336 276.3991976 188.168253 301.8205205 486.6567597 254.3884866 242.4256694 235.0649135 134.9546971 299.4320492 478.0518055 318.9337449 292.7410208 184.339016 190.5458192 241.2042654 279.0701909 295.6255806 251.0743114 232.4800105 187.0062903 269.355203 232.8061411 337.8051425 362.8564182 338.2966019 277.7262281 251.4031588 281.4632695 351.0895616 360.4161783 461.9425136 267.7121746 380.6269128 459.7931525 455.9060158 251.2593508 398.355913 258.6611232 453.1697509 172.6428194 355.737564 333.3642756 152.1303914 534.168566 427.6845708 444.9768172 219.1234376 327.1971668 402.4005542 597.2788454 381.0499058 aCD 161 263.913102 258.2366822 412.2642038 142.662467 1071.176686 684.8395039 422.9525673 330.9317931 380.42365 437.1484916 151.6852833 374.4951516 337.4007398 415.8081054 405.9140689 254.557961 816.3366524 502.6549156 262.23947 560.9682813 703.4341417 632.1303788 154.8739939 131.4004828 392.0795467 757.9006013 273.4704724 760.734671 801.4931992 684.6444932 577.7943447 346.9067642 256.3098457 520.6023489 576.2448542 539.3201228 248.0786115 261.1834879 159.244609 253.8887178 389.1343239 380.2355182 644.6098218 425.1193103 601.9969312 522.698745 281.0870389 134.4548419 1141.003171 132.7901967 514.6782304 282.2292235 475.7044993 aCD 101 126.2187405 144.9463015 163.0969219 135.979997 169.2915807 124.1098095 129.3640097 250.2043872 131.6692912 127.9561751 314.1278228 171.4887655 124.0557385 127.0696516 262.0418438 126.0874992 153.8643978 125.4808555 136.2533114 129.1675361 138.8276311 Myristoyl-CoA 408 207.867178 183.0784272 213.1439021 229.9130984 565.5475358 130.2782802 406.0952634 172.2509226 365.4085846 174.305256 278.3960581 315.1942306 329.2695351 185.3270865 249.0542385 217.0961083 304.0270284 156.0753158 277.8950645 143.1722814 286.3966932 153.9505696 456.4983265 182.420998 305.739179 302.151974 198.7401114 286.3562485 121.7318396 179.4256089 237.251926 325.8672134 415.5326835 323.1729627 106.252211 221.5328841 291.1734416 333.5619805 347.5928773 359.5890364 404.4874078 141.6400198 246.278697 278.0980247 316.4825631 286.3239178 242.5832062 346.673689 166.8253446 211.1633504 127.7796168 99.49603661 411.3409631 Palmitoleyl-CoA (16:1) 79 512.6530651 403.2079919 291.6998363 256.9632904 218.8602619 299.2023387 234.669149 557.1689356 141.7529667 388.8579946 221.4332076 183.9578017 156.3625045 356.682076 260.7714985 255.4616888 236.6967705 205.9024746 379.2611454 219.3650767 81.46281666 493.6304203 288.6196307 228.0030048 350.7559772 416.4621992 142.3668907 259.6180779 337.3328901 106.8608885 199.0193954 195.0824167 409.8039014 414.1706296 359.6458668 163.6012194 182.2325274 449.4865871 215.4566331 168.0960246 204.0769762 232.0484601 219.5636026 241.4142239 203.5429203 329.9562952 349.6625845 438.7989289 266.9824909 390.1616338 210.755732 215.2073963 338.1179217 Palmitoyl-CoA (16:0) 79 226.5534329 215.6217733 148.6370516 240.312697 163.9210996 371.6911596 340.9267068 272.1141484 148.7107834 265.8396283 172.1852309 213.1330608 418.0201296 176.8188232 298.8609459 294.8048593 212.9134362 244.1753324 143.3656376 326.4369982 260.8320736 200.5859087 164.1805029 407.0083993 291.5679478 302.8631473 343.1824299 325.1655526 213.6520358 215.8544828 210.4481261 186.7771417 260.2075043 312.1311459 298.7202791 350.8937978 197.683471 237.5569429 450.5821362 351.9267389 356.0271113 173.6396821 164.6763478 348.5059743 291.0178441 244.5747796 236.7053571 185.0404614 89.68304602 456.0578998 307.9497533 149.8527644 346.7968344 Oleoyl-CoA (18:1) 79 221.3123093 139.548615 188.3048704 227.8219236 399.4741956 96.82823648 173.8160924 144.7924971 183.3419987 350.7919201 132.458727 152.7390104 250.4106475 162.0156404 125.1133556 297.8979328 320.6283784 256.1872281 306.8304713 305.8703549 244.655953 294.8097458 161.3126428 280.723041 235.794923 227.363248 309.8027798 215.7333121 309.8352578 361.755474 153.4368192 244.6566928 229.1352627 174.8602412 314.7328846 155.3082238 531.4529618 298.8864375 100.841337 259.635221 297.652904 478.0875717 133.2854733 475.7357707 243.7164833 168.3732767 502.8691832 308.7954168 212.9419333 215.532377 173.4396865 155.481217 454.150305 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name compound group name expected retention time retention time transition pubchem id kegg id regno Formic PARENT Formic 4.23 3.81 45.0 / 45.0 284 C00058 37099 Acetic PAR Acetic 3.88 3.43 59.0 / 59.0 176 C00033 24 Propionic PARENT Propionic 3 3.01 73.0 / 73.0 1032 C00163 25 Pyruvic 32 Pyruvic 2.96 2.66 87.0 / 32.0 1060 C00022 1584 Alanine NEG PAR Alanine 6.42 6.42 88.0 / 88.0 5950 C00041 37109 Butyric PAR Butyric 2.6 2.66 88.1 / 88.1 264 C00246 26 Lactic 87 Lactic 3.29 3.13 89.0 / 87.0 612 C01432 122706 Lactic 71 Lactic 3.29 89.0 / 71.0 612 C01432 122706 Malonic 59 Malonic 7.12 7.03 103.0 / 59.0 867 C00383 1964 Fumaric 71 Fumaric 7.63 7.55 115.0 / 71.0 444972 C00122 37095 Succinic 73 Succinic 7.06 6.92 117.0 / 73.0 1110 C00042 1966 Succinic 99 Succinic 7.06 7.01 117.0 / 99.0 1110 C00042 1966 Cysteine PARENT Cysteine 6.22 6.78 120.0 / 120.0 5862 C00097 37316 Taurine 80 Taurine 6.5 6.43 124.0 / 80.0 1123 C00245 37162 Oxaloacetic 87 Oxaloacetic 8.45 8.03 131.0 / 87.0 970 C00036 2032 Asparagine 113 Asparagine 6.68 6.73 131.0 / 113.0 6267 C00152 37114 Aspartic 88 Aspartic 6.75 6.66 132.0 / 88.0 5960 C0004 37126 Aspartic 115 Aspartic 6.75 6.65 132.0 / 115.0 5960 C0004 37126 Malic 115 Malic 7.63 7.56 133.0 / 115.0 222656 C00149 37105 Malic 71 Malic 7.63 7.55 133.0 / 71.0 222656 C00149 37105 Ketoglutaric 101 alpha-Ketoglutaric 7.3 7.02 145.0 / 101.0 51 C00026 37135 Ketoglutaric 57 alpha-Ketoglutaric 7.3 7.01 145.0 / 57.1 51 C00026 37135 Glutamic acid 102 Glutamic 6.5 6.71 146.0 / 102.1 33032 C00025 37101 Glutamic acid 128 Glutamic 6.5 6.77 146.0 / 128.0 33032 C00025 37101 Phenylalanine 147 Phenylalanine 3.9 3.83 164.1 / 147.0 6140 C00079 37108 Phenylalanine 72 Phenylalanine 3.9 3.85 164.1 / 103.0 6140 C00079 37108 Uric 124 Uric acid 5.5 5.16 167.0 / 124.0 1175 C00366 37183 Uric 96 Uric acid 5.5 5.16 167.0 / 96.0 1175 C00366 37183 Arginine 131 Arginine 12.7 12.99 173.1 / 131.1 6322 C00062 37289 Arginine 156 Arginine 12.7 12.97 173.1 / 156.1 6322 C00062 37289 Citrulline 131 Citrulline 7.05 7.07 174.1 / 131.1 9750 C00327 37494 Glucose 59 Glucose 6.4 6.43 179.1 / 59.0 5793 C00031 37084 Glucose 71 Glucose 6.4 6.28 179.1 / 71.0 5793 C00031 37084 myo-Inositol 161 myo-Inositol 7.67 7.56 179.1 / 161.1 892 C00137 49811 Citric 111 Citric 9.77 10.36 191.0 / 111.0 311 C00158 37071 Citric 173 Citric 9.77 9.67 191.0 / 173.0 311 C00158 37071 HEPES 80 HEPES 1 4 3.7 237.1 / 80.0 23831 166279 HEPES 107 HEPES 2 4 3.81 237.1 / 107.0 23831 166279 Cystine 120 Cystine 7.3 7.05 239.0 / 120.0 67678 C00491 37127 Cystine 74 Cystine 7.3 7.17 239.0 / 74.0 67678 C00491 37127 Penicillin G 289 Penicillin G 2.61 2.62 333.1 / 289.0 5904 C05551 43291 Phenol Red 93 Phenol Red 1.78 1.57 353.0 / 93.0 4766 C12600 154042 Phenol Red 195 Phenol Red 1.78 1.76 353.0 / 195.0 4766 C12600 154042 Riboflavin 243 Riboflavin 3 2.92 375.1 / 243.0 493570 C00255 37156 Folic 311 Folic 7.88 7.78 440.1 / 311.0 135398658 C00504 37083 GSSG 306 L-Glutathione oxidized 8.2 8.26 611.1 / 306.0 65359 C00127 49863 GSSG 179 L-Glutathione oxidized 8.2 8.28 611.1 / 179.0 65359 C00127 49863 NAD+ 540 NAD+ 6.2 6.12 662.1 / 540.0 5892 C00006 71883 NAD+ 273 NAD+ 6.2 6.12 662.1 / 272.9 5892 C00006 71883 NADH 408 NADH 6.12 5.99 664.1 / 408.0 439153 C00004 42581 NADH 335 NADH 6.12 5.99 664.1 / 335.0 439153 C00004 42581 NADPH 408 NADPH 8.1 8.13 744.1 / 408.0 5884 C00005 50514 NADPH 328 NADPH 8.1 744.1 / 328.0 5884 C00005 50514 Coenzyme A 79 Coenzyme A 6.46 6.09 766.1 / 79.0 87642 C00010 50040 Coenzyme A 408 Coenzyme A 6.46 6.1 766.1 / 408.0 87642 C00010 50040 FAD 79 FAD 5.15 5.47 784.1 / 79.0 643975 C00016 67574 FAD 408 FAD 5.15 5.48 784.1 / 408.0 643975 C00016 67574 Acetyl-CoA 79 Acetyl-CoA 5.75 6.02 808.1 / 79.0 444493 C00024 50043 Acetyl-CoA 408 Acetyl-CoA 5.75 6.01 808.1 / 408.0 444493 C00024 50043 Acetyl-CoA 461 Acetyl-CoA 5.75 6.03 808.1 / 461.0 444493 C00024 50043 Propionyl-CoA 408 Propionyl-CoA 5.25 5.12 822.1 / 408.0 92753 C00100 50150 Butyryl-CoA 79 Butyryl-CoA 4.95 5.2 836.1 / 79.0 122283 C00136 50132 Butyryl-CoA 408 Butyryl-CoA 4.95 5.14 836.1 / 408.0 122283 C00136 50132 Methylcrotonyl-CoA 79 Methylcrotonyl-CoA 6.24 5.99 848.1 / 79.0 6443760 C03345 37996 Methylcrotonyl-CoA 408 Methylcrotonyl-CoA 6.24 6.05 848.1 / 408.0 6443760 C03345 37996 Malonyl-CoA 408 Malonyl-CoA 8.1 8.09 852.1 / 408.0 644066 C00083 50143 Malonyl-CoA 426 Malonyl-CoA 8.1 852.1 / 426.0 644066 C00083 50143 Succinyl-CoA 408 Succinyl-CoA 7.63 7.58 866.1 / 408.0 92133 C00091 50056 Octanoyl-CoA 79 Octanoyl-CoA 6.91 6.86 892.2 / 79.0 445344 C01944 37587 HMG-CoA 408 HMG-CoA 7.38 7.28 910.2 / 408.0 445127 C00356 50087 HMG-CoA 426 HMG-CoA 7.38 910.2 / 426.0 445127 C00356 50087 Lauroyl-CoA 408 Lauroyl-CoA 3.72 3.73 948.3 / 408.0 165436 C01832 4404 aCD 161 aCD 7.54 7.43 971.3 / 161.0 444913 D08846 52254 aCD 101 aCD 7.54 7.49 971.3 / 101.0 444913 D08846 52254 Myristoyl-CoA 408 Myristoyl-CoA 3.72 3.77 976.3 / 408.0 11966124 C02593 37846 Palmitoleyl-CoA (16:1) 79 Palmitoleyl-CoA (16:1) 3.5 3.51 1002.3 / 79.0 25244394 C21072 58565 Palmitoyl-CoA (16:0) 79 Palmitoyl-CoA (16:0) 3.5 3.61 1004.3 / 79.0 644109 C00154 50139 Oleoyl-CoA (18:1) 79 Oleoyl-CoA (18:1) 3.5 3.43 1030.4 / 79.0 5497111 C00510 50146 METABOLITES_END #END