#METABOLOMICS WORKBENCH dmukha_20240821_165636 DATATRACK_ID:5144 STUDY_ID:ST003434 ANALYSIS_ID:AN005641 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 Plasma concentrations of Fasnall in mice after a bolus of 10 mg/kg administered ST:STUDY_TITLE intraperitoneally. ST:STUDY_TYPE Plasma metabolomics ST:STUDY_SUMMARY A single dose of 10 mg/kg (drug/body weight) Fasnall was injected ST:STUDY_SUMMARY intraperitoneally (~50 ul of solution in 1:1 DMSO:PBS), and plasma samples were ST:STUDY_SUMMARY collected. Blood was collected through a cardiac puncture. EDTA was used as an ST:STUDY_SUMMARY anticoagulant. 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 Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 3 months SU:WEIGHT_OR_WEIGHT_RANGE 24-33 g SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER Wistar Animal Facility SU:ANIMAL_HOUSING Wistar Animal Facility SU:ANIMAL_FEED Standard chow diet #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 03 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1081 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 0.2 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1082 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 2 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1083 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 20 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1084 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 250 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1085 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 1 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1086 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 5 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1087 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 10 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 04 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1089 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 1 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 06 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1090 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 10 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1091 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 100 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1092 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 500 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1093 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 2.5 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 45 Fasnall PK 1908 6 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1896 1 hr.mzML SUBJECT_SAMPLE_FACTORS - 46 Fasnall PK 1907 6 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1895 1 hr.mzML SUBJECT_SAMPLE_FACTORS - 47 Fasnall PK 1906 6 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1894 1 hr.mzML SUBJECT_SAMPLE_FACTORS - 48 Fasnall PK 1905 4 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1892 15min.mzML SUBJECT_SAMPLE_FACTORS - 49 Fasnall PK 1904 4 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1891 15min.mzML SUBJECT_SAMPLE_FACTORS - 50 Fasnall PK 1903 4 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1892 15min (2).mzML SUBJECT_SAMPLE_FACTORS - 51 Fasnall PK 1902 3 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1891 15min (2).mzML SUBJECT_SAMPLE_FACTORS - 52 Fasnall PK 1901 3 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank (4).mzML SUBJECT_SAMPLE_FACTORS - 53 Fasnall PK 1900 3 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 54 Fasnall PK 1899 2 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank (5).mzML SUBJECT_SAMPLE_FACTORS - 55 Fasnall PK 1898 2 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1089.mzML SUBJECT_SAMPLE_FACTORS - 56 Fasnall PK 1897 2 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1090.mzML SUBJECT_SAMPLE_FACTORS - 57 Fasnall PK 1896 1 hr Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1091.mzML SUBJECT_SAMPLE_FACTORS - 58 Fasnall PK 1895 1 hr Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1092.mzML SUBJECT_SAMPLE_FACTORS - 59 Fasnall PK 1894 1 hr Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1093.mzML SUBJECT_SAMPLE_FACTORS - 60 Fasnall PK 1892 15min Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1081.mzML SUBJECT_SAMPLE_FACTORS - 61 Fasnall PK 1891 15min Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1082.mzML SUBJECT_SAMPLE_FACTORS - 62 Fasnall PK 1892 15min Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1083.mzML SUBJECT_SAMPLE_FACTORS - 63 Fasnall PK 1891 15min Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1084.mzML SUBJECT_SAMPLE_FACTORS - 15 Plasma Fasnall Std 0.2 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 25 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 16 Plasma Fasnall Std 1 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 50 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 17 Plasma Fasnall Std 2 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 18 Plasma Fasnall Std 10 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 0.2 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 19 Plasma Fasnall Std 20 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 1 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 20 Plasma Fasnall Std 100 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 2 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 21 Plasma Fasnall Std 250 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 10 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 22 Plasma Fasnall Std 500 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 20 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 23 Plasma Fasnall Std 1 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 100 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 24 Plasma Fasnall Std 2.5 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 250 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 25 Plasma Fasnall Std 5 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 500 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 26 Plasma Fasnall Std 10 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 1 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 27 Plasma Fasnall Std 25 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 2.5 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 28 Plasma Fasnall Std 50 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 5 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 30 Plasma Fasnall Std 0.2 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 25 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 31 Plasma Fasnall Std 1 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 50 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 32 Plasma Fasnall Std 2 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank (3).mzML SUBJECT_SAMPLE_FACTORS - 33 Plasma Fasnall Std 10 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1908 6 hrs.mzML SUBJECT_SAMPLE_FACTORS - 34 Plasma Fasnall Std 20 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1907 6 hrs.mzML SUBJECT_SAMPLE_FACTORS - 35 Plasma Fasnall Std 100 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1906 6 hrs.mzML SUBJECT_SAMPLE_FACTORS - 36 Plasma Fasnall Std 250 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1905 4 hrs.mzML SUBJECT_SAMPLE_FACTORS - 37 Plasma Fasnall Std 500 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1904 4 hrs.mzML SUBJECT_SAMPLE_FACTORS - 38 Plasma Fasnall Std 1 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1903 4 hrs.mzML SUBJECT_SAMPLE_FACTORS - 39 Plasma Fasnall Std 2.5 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1902 3 hrs.mzML SUBJECT_SAMPLE_FACTORS - 40 Plasma Fasnall Std 5 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1901 3 hrs.mzML SUBJECT_SAMPLE_FACTORS - 41 Plasma Fasnall Std 10 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1900 3 hrs.mzML SUBJECT_SAMPLE_FACTORS - 42 Plasma Fasnall Std 25 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1899 2 hrs.mzML SUBJECT_SAMPLE_FACTORS - 43 Plasma Fasnall Std 50 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1898 2 hrs.mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank.mzML SUBJECT_SAMPLE_FACTORS - 29 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 10 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 44 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1897 2 hrs.mzML SUBJECT_SAMPLE_FACTORS - 64 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1085.mzML SUBJECT_SAMPLE_FACTORS - 66 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1087.mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 65 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1086.mzML #COLLECTION CO:COLLECTION_SUMMARY Plasma metabolomics samples were prepared from whole blood mixed with EDTA to 10 CO:COLLECTION_SUMMARY mM final concentration. To separate plasma, blood samples were centrifuged at CO:COLLECTION_SUMMARY 2,000 g and 4 °C for 10 min. Then, 50 µl of plasma were mixed with 450 µl of CO:COLLECTION_SUMMARY 100% methanol to reach 90% final methanol concentration. Tissue metabolite CO:COLLECTION_SUMMARY extracts were prepared from ~50 mg snap-frozen tissue samples. Each sample was CO:COLLECTION_SUMMARY weighed while frozen. Frozen samples were ground at the temperature of liquid CO:COLLECTION_SUMMARY nitrogen by Retch Cryomill. Then, 80% methanol was added to each tube at a ratio CO:COLLECTION_SUMMARY of 1 ml per 50 mg of tissue. Regardless of the type of metabolite extracts, all CO:COLLECTION_SUMMARY samples were centrifuged at 18,000 g and 4 °C for 20 min. The supernatant was CO:COLLECTION_SUMMARY then transferred to new Eppendorf tubes and centrifuged again with the same CO:COLLECTION_SUMMARY parameters. After centrifugation, the extracts were transferred to glass LC-MS CO:COLLECTION_SUMMARY vials. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Blood (plasma) CO:COLLECTION_METHOD 90% 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 A single dose of 10 mg/kg (drug/body weight) Fasnall was injected TR:TREATMENT_SUMMARY intraperitoneally (~50 ul of solution in 1:1 DMSO:PBS), and plasma samples were TR:TREATMENT_SUMMARY collected. Blood was collected through a cardiac puncture. EDTA was used as an TR:TREATMENT_SUMMARY anticoagulant. TR:TREATMENT Drug bolus TR:TREATMENT_COMPOUND Fasnall TR:TREATMENT_ROUTE Intraperitoneal injection TR:TREATMENT_DOSE 10 mg/kg TR:TREATMENT_DOSEVOLUME ~50 ul TR:TREATMENT_DOSEDURATION Single dose, 6 h monitoring TR:TREATMENT_VEHICLE 1:1 DMSO:PBS TR:ANIMAL_ENDP_EUTHANASIA CO2 TR:ANIMAL_ENDP_TISSUE_COLL_LIST Blood #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma metabolomics samples were prepared from whole blood mixed with EDTA to 10 SP:SAMPLEPREP_SUMMARY mM final concentration. To separate plasma, blood samples were centrifuged at SP:SAMPLEPREP_SUMMARY 2,000 g and 4 °C for 10 min. Then, 50 µl of plasma were mixed with 450 µl of SP:SAMPLEPREP_SUMMARY 100% methanol to reach 90% final methanol concentration. Tissue metabolite SP:SAMPLEPREP_SUMMARY extracts were prepared from ~50 mg snap-frozen tissue samples. Each sample was SP:SAMPLEPREP_SUMMARY weighed while frozen. Frozen samples were ground at the temperature of liquid SP:SAMPLEPREP_SUMMARY nitrogen by Retch Cryomill. Then, 80% methanol was added to each tube at a ratio SP:SAMPLEPREP_SUMMARY of 1 ml per 50 mg of tissue. Regardless of the type of metabolite extracts, all SP:SAMPLEPREP_SUMMARY samples were centrifuged at 18,000 g and 4 °C for 20 min. The supernatant was SP:SAMPLEPREP_SUMMARY then transferred to new Eppendorf tubes and centrifuged again with the same SP:SAMPLEPREP_SUMMARY parameters. After centrifugation, the extracts were transferred to glass LC-MS SP:SAMPLEPREP_SUMMARY vials. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4â SP:EXTRACTION_METHOD 90% 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 08/12/2023 AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:MS_COMMENTS Data were analyzed with SCIEX Multiquant 3.0.3. MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 500 °C MS:CAPILLARY_VOLTAGE -4500 MS:DRY_GAS_FLOW 70 MS:DRY_GAS_TEMP 500 °C MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE -4500 MS:MASS_ACCURACY UNIT MS:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE -4500 MS:DESOLVATION_GAS_FLOW 70 MS:DESOLVATION_TEMPERATURE 500 °C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 03 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1081 05 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1082 07 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1083 09 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1084 11 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1085 13 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1086 14 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1087 04 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1089 06 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1090 08 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1091 10 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1092 12 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1093 45 Fasnall PK 1908 6 hrs 46 Fasnall PK 1907 6 hrs 47 Fasnall PK 1906 6 hrs 48 Fasnall PK 1905 4 hrs 49 Fasnall PK 1904 4 hrs 50 Fasnall PK 1903 4 hrs 51 Fasnall PK 1902 3 hrs 52 Fasnall PK 1901 3 hrs 53 Fasnall PK 1900 3 hrs 54 Fasnall PK 1899 2 hrs 55 Fasnall PK 1898 2 hrs 56 Fasnall PK 1897 2 hrs 57 Fasnall PK 1896 1 hr 58 Fasnall PK 1895 1 hr 59 Fasnall PK 1894 1 hr 60 Fasnall PK 1892 15min 61 Fasnall PK 1891 15min 62 Fasnall PK 1892 15min 63 Fasnall PK 1891 15min 15 Plasma Fasnall Std 0.2 ng/ml 16 Plasma Fasnall Std 1 ng/ml 17 Plasma Fasnall Std 2 ng/ml 18 Plasma Fasnall Std 10 ng/ml 19 Plasma Fasnall Std 20 ng/ml 20 Plasma Fasnall Std 100 ng/ml 21 Plasma Fasnall Std 250 ng/ml 22 Plasma Fasnall Std 500 ng/ml 23 Plasma Fasnall Std 1 ug/ml 24 Plasma Fasnall Std 2.5 ug/ml 25 Plasma Fasnall Std 5 ug/ml 26 Plasma Fasnall Std 10 ug/ml 27 Plasma Fasnall Std 25 ug/ml 28 Plasma Fasnall Std 50 ug/ml 30 Plasma Fasnall Std 0.2 ng/ml 31 Plasma Fasnall Std 1 ng/ml 32 Plasma Fasnall Std 2 ng/ml 33 Plasma Fasnall Std 10 ng/ml 34 Plasma Fasnall Std 20 ng/ml 35 Plasma Fasnall Std 100 ng/ml 36 Plasma Fasnall Std 250 ng/ml 37 Plasma Fasnall Std 500 ng/ml 38 Plasma Fasnall Std 1 ug/ml 39 Plasma Fasnall Std 2.5 ug/ml 40 Plasma Fasnall Std 5 ug/ml 41 Plasma Fasnall Std 10 ug/ml 42 Plasma Fasnall Std 25 ug/ml 43 Plasma Fasnall Std 50 ug/ml 01 Blank 29 Blank 44 Blank 64 Blank 66 Blank 02 DMEM/F12 no adds 65 DMEM/F12 no adds Factors Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA 2-Hydroxybutyric 17 3333.4562 771.8203 468.7228 1031.5535 1174.1430 1280.6379 591.1664 584.3794 942.9201 931.8257 1646.3691 1400.6143 936.2180 749.1079 587.2598 705.4585 595.9534 111.2631 112.6784 344.3162 113.0239 227.3700 113.9904 113.8482 111.8023 351.1552 115.3204 114.4308 113.7238 113.5415 112.7725 229.3716 342.2109 112.9275 339.1715 113.3028 2-Hydroxybutyric 57 597317.9507 367194.2522 287576.6520 339718.3627 657445.8400 293723.1282 177311.7313 211943.4061 210738.0078 355072.9968 181281.0997 213313.0243 217492.6967 245468.7428 310953.0362 122403.3982 143161.7705 265037.4373 194079.9386 127596.9563 158031.3344 384171.1351 401973.3198 225144.2419 419853.8007 140381.6311 375222.7064 341700.4668 206588.0853 349035.0944 178159.9433 42402.8648 43630.8310 48970.4578 5667.0008 56537.7503 19539.3410 2678.6169 5862.5121 24293.6941 10609.2708 21721.9299 18254.7042 4995.9207 13182.9743 29891.4973 57346.9165 67282.6944 6039.1188 61027.1474 3522.4317 8127.2079 23496.5721 5679.5500 6837.0574 4034.6193 10656.0608 6351.4802 6705.8397 12158.5532 11598.3849 11728.9450 9492.5300 13876.9116 23533.4779 9242.0523 3-Hydroxybutyric 17 71724.8335 43106.8613 28284.7114 37025.2029 23276.9915 26084.5167 9936.4989 13188.7053 27882.5335 11891.0071 12222.9815 16840.7946 1178.9196 3398.9920 3539.5000 832.9977 801.9919 2114.5476 948.3243 2102.5378 3067.4195 5172.1099 4195.1590 2126.6229 3860.0929 4109.6773 6008.1297 4728.3144 4369.0657 3661.8381 3072.2824 347.3200 689.2071 2269.9133 1880.0487 354.6124 1286.4408 1755.2512 1794.1277 2736.7639 2013.1403 3508.9744 3694.6432 561.5546 115.0825 1776.9897 915.4628 1903.9504 2160.5497 5207.4769 1542.5718 2017.5634 1889.7252 3527.7251 2120.5807 3296.7723 114.7775 115.6361 115.7360 114.7779 3-Hydroxybutyric 59 31763958.4400 20013427.6200 15733032.2700 20157929.5300 11258658.2500 10733486.6900 4982857.8830 6048491.6340 13364351.0900 7095705.9770 6792198.9440 10079232.0500 788457.3889 1310739.5540 1324425.4670 795043.2668 742625.2116 1027244.3100 950491.8940 759912.8057 1077040.1390 1894341.9360 2020231.5100 1835092.3820 2766896.3940 1334012.3050 2208734.5180 2370274.8460 1382354.5120 2710832.7700 1369880.8020 52014.1233 167557.5973 264370.0631 728640.7748 274567.7410 755399.6318 650527.9820 665499.4094 699210.1039 743048.1075 980168.7035 700345.8429 1085491.1720 1283924.3370 42602.3693 177474.1920 323306.6300 972433.5380 260926.5532 630571.2419 675043.5553 1051437.4860 686107.8987 1096748.7350 741650.4546 825055.1663 1121266.9540 1312923.2420 34226.4663 31308.9341 31877.0273 14717.4293 22478.6604 3-Hydroxyisobutyric 73 3240963.3640 2132326.8370 1130809.6560 1142164.0690 1183840.9570 1060561.3020 983445.7006 1024921.3300 860645.3395 1226287.1790 709558.2939 825400.6301 335371.5528 556372.8333 511466.4220 323316.2641 339747.4710 358532.4671 333613.7392 382347.4097 551020.3971 940760.5366 993524.0922 1134207.0240 660661.6180 776935.8959 1075488.9020 1228462.2930 665549.9950 1370602.3220 703530.4109 16954.8747 75762.8081 117906.7130 320524.4335 112626.2125 304475.7882 312125.1278 309073.7335 292583.9815 318575.8559 310534.9815 304123.0056 343978.7309 334223.5937 20809.9447 63285.5272 114542.6801 317426.2236 104815.0908 298908.0439 300872.7730 322749.4216 299185.1216 303209.4286 325447.4729 315969.7351 325853.0065 364938.3167 2081.0345 1837.5541 3588.4583 1670.9985 1225.0865 746.3397 1617.4344 3PGA 97 622004.7432 488172.0872 255361.6492 65612.0590 57944.5043 150800.4811 28188.4990 237488.3038 1548009.2250 244315.6136 62820.7995 45578.1978 37444.9538 36212.2316 47500.4198 12335.3004 22854.2223 18137.2518 289178.4700 64431.3260 60331.1914 133725.4674 44484.4466 17580.8098 7245.9248 24685.1411 28340.4281 481045.0300 29172.7955 301407.3502 97468.9222 12317.1689 37230.7910 31456.8313 67831.1439 22918.5580 75605.8763 84334.4244 89648.1723 89231.6161 85946.6341 84121.4986 82998.0274 79100.1038 91596.2021 10458.2854 11082.3152 8657.6030 70010.1215 16594.0739 41970.5682 65349.4112 80412.2143 84176.0841 45236.7283 73130.4430 84574.4876 75371.8312 99856.0066 3037.4734 14009.9122 23179.7660 10258.9731 5807.1400 5258.2349 17467.2903 Acetic PAR 23783345.9200 1627446.1310 1506768.3120 968700.4720 2131929.4430 2194141.5300 1016596.4540 967237.1132 1373335.6590 1180362.8960 1074282.4550 876367.6494 854439.3611 957424.2006 914631.4864 1258789.1300 698191.2195 1263776.1220 1366360.5640 744123.8614 989157.7017 2118281.0930 1155540.6440 1209135.9820 2452402.1330 1184620.0440 1532564.2070 2079297.1340 2064587.2960 1756017.9930 2513421.4400 569940.3968 864965.4770 1300975.9200 1743822.9040 687792.7673 1853903.9900 1260957.2540 1758746.3320 1836733.5530 1574516.9480 1975021.1170 2063388.0330 2022292.4480 1751873.5680 879319.3603 586227.0978 805926.3173 1986561.7400 647411.6405 1588637.5270 1662543.9760 2138707.7610 2218632.8220 1894440.2500 1828071.8570 1294225.6480 1469007.6970 1862162.9970 768690.7122 93627.3414 1235729.3870 142312.2240 331335.6157 2033953.9350 3266315.5990 Acetic PAR ATTN 3090022.9820 272379.4516 247478.9315 143394.1187 338160.7967 317104.4914 132508.2750 124399.4777 171036.0264 142881.2513 176054.8185 161516.9210 282085.6443 134018.9145 119089.9188 178040.8288 248709.5890 117517.9223 193635.8893 158213.3035 161730.9993 286137.9590 157491.9562 138497.1431 215793.6453 123028.6729 230487.1723 236283.2031 260591.3797 302771.4066 338703.8032 63057.8688 202760.2063 116452.8499 202608.6075 184725.8011 167929.9511 191897.1224 220665.5811 227257.1970 180516.4021 203311.4406 224668.8783 212745.5819 204661.0683 284384.4304 121773.2643 129357.1520 255283.8106 132029.3890 272210.4551 243850.7393 189582.8222 238847.0113 206795.3602 172841.6589 107810.8520 244226.0618 287281.4553 69185.8994 69246.5820 32377.9401 75191.4451 113860.7991 337588.7793 246760.8717 Acetyl-CoA 408 221.8851 1374.1267 171.8453 107.4838 408.0604 389.2737 6045.6254 292.5346 167.1689 255.4731 45.2192 2395.4564 2064.2749 1513.4662 2351.2346 73.9040 85.9580 364.9511 Acetyl-CoA 461 814.2611 206.0018 382.3365 97.0042 171.8453 188.5833 75.6984 97.3184 4930.3732 31.5610 741.1283 1984.5785 2606.5127 1250.4574 2009.9127 32.7090 86.8724 Acetyl-CoA 79 2772.0114 175.6112 1306.7056 795.2604 612.2135 2940.0134 872.0927 3547.1177 4151.4972 1822.2004 1334.0939 443.6408 1963.7233 2734.9451 1998.5968 450.4650 366.7366 540.9835 15173.3601 2085.3704 1873.5703 2252.2525 1179.4994 1461.0896 403.2097 2783.3726 1216.5202 5984.0572 5450.7287 5428.7684 5583.7742 675.0346 1513.8518 440.8675 908.3103 984.3494 1075.3112 452.6753 967.9135 761.1949 490.6569 1155.8599 961.8006 1199.9347 1586.1531 950.8644 856.2132 571.4073 1429.4918 1065.8421 440.2570 1291.8652 235.9139 558.1839 1025.0532 622.8637 598.8817 1422.5043 1075.2844 326.8721 661.8792 740.1574 280.3607 453.1170 199.6948 alpha-Cyclodextrin 101 1978.8557 alpha-Cyclodextrin 161 1185.5631 1942.9939 470.2538 2645.1348 394.0272 2742.4460 2703.8304 1134.3718 376.1621 754.0130 755.4714 770.9882 386.0980 384.6887 388.8530 384.9957 388.7867 467.8208 382.2407 382.7447 434.6529 396.0962 766.3656 AMP 193 25390.8144 31170.3838 66378.2769 3230.9332 22467.8123 53606.0219 29582.9826 36263.5937 73016.0329 37304.8625 30773.5579 6049.6232 19787.4537 13788.0225 9919.4311 6392.6756 12606.9195 2039.0678 77815.9596 52261.0802 74685.3826 63974.7806 35093.4554 13867.5973 1010.3648 6985.3729 15754.8293 108646.6198 95711.2236 123865.1081 98438.1236 542.3576 13569.8093 13465.2679 46248.4594 10766.9517 47289.6818 39632.7246 44119.0613 45156.7644 42967.6804 37159.8876 42028.6216 34464.4180 43338.7558 453.1015 4167.6426 4569.2810 37867.4581 13237.5637 35993.3993 37435.8030 33966.9635 32108.7074 38014.6811 38201.1675 34682.2598 33523.3748 42519.3074 AMP 79 681295.2179 684302.7437 1370636.3620 70557.3283 618155.8676 1254637.2070 513726.7434 855744.3706 1527283.9610 727697.0580 801631.8471 252465.2889 417853.4499 245747.2751 232558.6497 242880.3698 286715.2644 84682.6149 1762007.7180 1078433.9410 1540538.3090 1310838.2850 658463.4210 256788.7932 111120.0887 184475.1668 365896.1777 2046039.5110 1855226.4040 2428931.9940 1934473.6550 46283.4569 213032.0466 359239.4190 981087.7800 318651.3843 955598.6220 897035.2822 844464.1212 856630.4877 864277.5527 886470.2114 836422.9983 832939.1266 903316.9619 51571.3517 190174.1914 326054.9054 820614.3691 292799.2641 816805.8189 800466.9671 783956.5626 800827.8677 768893.2378 771289.2491 804161.2460 834321.2405 911967.0451 1929.5529 7485.0121 4496.2590 12923.2922 2773.2472 1567.9462 1921.0710 Ascorbic 157 6815.1331 13322.0892 9525.6068 7620.1831 12638.9056 5764.4375 7286.1777 37551.3733 32691.2077 2905.1033 3714.8252 7829.6769 7904.7347 6887.9502 8287.4490 11625.2764 15533.3840 6558.2592 8467.9027 4100.0736 4419.1258 6214.7968 4475.5831 5910.1148 4603.5601 5426.3596 6308.2888 10408.2659 9265.5781 9555.4101 8667.1728 27609.4178 35046.8132 24582.5181 7109.8185 28315.8615 6018.5272 12190.8915 16604.2075 7379.9642 10530.0843 2717.7572 26238.2646 13008.0944 13476.5424 35178.7144 17783.4191 11742.7985 7777.1030 45916.4552 7827.3025 7766.9956 8173.6704 6226.8485 3467.4829 6643.9376 4833.4116 9920.2448 6147.4583 48611.5822 24175.9304 28915.8469 20576.3514 17104.9399 65932.7671 94270.2211 Ascorbic 79 2367.4204 9345.7122 992.3492 950.6197 9764.3973 6677.4933 4321.5424 655.6411 1319.4533 1109.8276 3472.1520 215.7574 631.5850 854.0310 413.4773 1360.5075 2410.8514 5212.5642 712.7627 17905.6189 1034.7332 5726.2641 1017.9832 891.2067 2592.1242 1043.8980 2437.2647 4957.6465 1039.8048 6059.2156 18273.5950 25740.7053 8421.7593 9950.8045 11583.4570 5445.1975 5410.1808 3144.6756 3154.4697 4184.5995 4085.3026 5135.4791 15614.3199 3082.5702 62864.2079 22380.6757 8182.8490 4600.0818 14797.1953 8819.1713 6059.6822 4295.7385 8112.1767 11983.4350 4505.3275 2434.1084 4460.5540 9932.8797 13524.2463 8674.6610 9349.2280 21637.5638 19091.8594 8292.8500 16621.7397 Asparagine 113 317800.3825 63731.5000 174208.4672 198848.1915 237070.6829 187298.9153 84355.2018 55300.2804 97447.3904 145217.6027 16505.2629 109203.6023 140697.1213 258901.1118 253632.4863 254510.2894 252570.2269 364799.5649 218319.3432 216174.9505 249999.9411 334152.9320 346447.7300 293052.1382 145237.5421 136175.5820 189194.8736 210810.3021 22507.9025 208849.6270 33401.1976 7691.5459 43151.9710 71719.6982 209908.2950 88386.8796 245848.6820 232737.7263 250341.9663 270953.3915 242666.9293 245806.7984 247554.6150 245320.7233 231194.3882 30639.9776 72722.9705 107957.6800 248346.6266 105407.4529 262877.5803 255077.4510 277759.8861 275270.2149 280581.8414 255224.6778 284042.1725 271255.8792 283498.2695 3830.0014 4047.1291 3563.4963 3536.1295 8504.9258 1120931.6200 1250256.0410 Aspartic 115 28380.1052 40561.3392 78126.7693 27585.2405 71086.7078 40251.3263 34113.6048 31593.0098 146154.0252 68400.8981 10788.4409 32138.6301 38191.0566 52399.1729 36133.8026 73495.7151 43947.3498 50830.9036 33529.4369 76528.6849 113162.3938 117837.4583 59189.2923 56187.3529 24445.5823 47095.0523 39862.7998 117406.0435 10241.8056 116887.7177 9001.4935 5346.1279 17225.9190 24815.8717 91357.4413 44128.9457 114001.7091 102810.5946 106951.5938 116430.7872 95009.9654 119375.5688 109642.0806 102729.7021 98404.9566 22237.4870 60668.6155 57473.9270 137766.8456 67426.0198 138145.7494 118117.1997 161697.0129 148904.0067 129788.4214 134766.7204 141502.6268 123800.8454 146232.7705 332.8489 1560.2290 437.5862 1709.8484 1719743.3910 1833078.0190 Aspartic 88 91617.5127 181471.6910 279650.0780 81703.0820 247543.3591 152409.1648 101125.6351 147621.0466 554759.4007 218822.0202 42528.4729 145363.9127 102294.5596 172547.6755 114856.4975 241430.4851 116320.4350 155525.5293 84821.9921 320946.2655 394103.7611 442945.4964 210257.7480 223213.4354 103592.2738 103717.8366 144369.9728 431812.1135 59981.6164 428118.5578 48325.2113 22091.3536 50825.0938 85118.1759 322092.7958 135143.1185 322985.8485 384663.2756 402996.7818 391999.5004 420899.4949 389289.5959 386756.7718 377576.1084 407560.8701 87160.6624 195474.5072 218111.6964 472596.4790 292895.4646 520669.0384 514124.7318 503185.5164 503161.7592 497639.2952 548728.5939 508160.9003 578410.2774 463236.9098 2526.4841 7937.4901 13031.7499 9384.5008 9941.8969 6456278.2380 6965975.9620 Benzoic 77 40052.8826 21101.7612 28914.4612 18830.9380 11948.2543 30202.4937 32601.9781 23698.8961 41681.7994 19971.5978 28294.7514 12802.8951 13754.9028 11989.2989 27351.0642 10628.3029 28841.6624 14325.9587 29685.9855 15197.4176 18103.1214 21584.5137 21665.6729 16258.2245 15065.3135 14944.9652 21495.8271 37772.4739 94918.5119 56267.0314 123364.3573 18331.7856 45448.1794 51100.4791 54436.5643 21540.7471 35222.7076 51916.0580 50643.8243 45965.0332 29991.8997 29590.4174 54574.6977 44615.7446 24658.9137 72135.5736 47459.2198 76946.2549 51692.0083 30986.9401 59098.9168 63854.4563 46304.6297 48424.3333 46571.7966 45758.4974 38810.2318 33912.7836 27186.9077 64748.2502 73002.0572 56939.2269 30550.3804 53149.8348 88812.7539 141121.7798 Butyric PAR 265753.8391 261132.5630 116476.4798 139458.5795 166269.0121 218812.6737 308843.2005 331924.4279 158136.7090 261375.5328 153235.2374 109494.9178 106977.4804 145047.0607 123641.9320 128418.4902 146410.8358 159582.4804 135294.8659 129087.5178 144014.0788 136191.9305 161423.3024 191948.9105 158711.5419 143712.0107 160059.5739 106838.0216 109325.9936 154182.8312 105997.7698 30444.7979 44670.3525 112655.5663 119683.9050 15540.7109 64662.3479 126878.6856 102746.8805 49133.9439 1588071.7920 1675957.2270 Butyryl-CoA 408 64.5227 64.9017 444.6730 192.5287 61.7160 253.2389 63.0759 62.0268 131.7047 63.0201 63.4115 260.5761 126.1093 61.0778 60.9825 64.0537 61.7430 65.3994 123.6170 66.4355 64.3681 Butyryl-CoA 79 908.1030 1381.2980 985.9060 2463.5644 2697.7859 983.5265 1129.0684 1744.6646 2907.1705 869.0137 682.0946 1554.3745 1737.7528 1116.0713 3161.1617 1922.7664 2477.0544 3232.3997 1521.7474 491.3846 1503.4829 1679.0575 1290.2852 1579.3854 2006.5026 1568.2007 2473.3840 2668.2825 1340.8505 641.7031 1425.4108 610.2750 598.5440 655.1230 4823.2902 399.8360 5683.2222 6461.4272 4694.8947 4704.6065 4306.3604 4460.9009 5976.8909 5690.7678 5859.3742 507.6396 355.9575 892.0498 2213.6654 699.1010 3956.9604 6227.3361 4807.2105 2506.2205 3182.6931 2442.0585 4077.6450 4476.6716 3123.9852 369.9906 164.5973 176.6934 161.6853 118.8506 61.4376 370.1750 C75 209 29946.0223 9318.4998 13185.1049 6343.1506 8796.8133 10853.8519 15631.1971 7884.7728 14817.8060 7499.2791 7715.3875 17872.2411 5830.2082 9349.3982 5861.1612 8084.2707 9372.5931 10158.1647 4570.5622 7589.6745 13509.9682 21387.8348 9018.4729 10020.4522 9715.7370 4793.6213 9422.3912 9836.6392 11115.8585 14320.5392 8061.8176 3488.7088 4707.3517 6896.5827 13767.4621 5577.3098 20733.9757 18374.3878 12511.1489 14753.1877 14369.9747 12273.7552 16213.9354 9919.8741 10085.5448 2992.2829 2042.6066 2755.1817 12327.3972 5520.6865 18198.7377 13398.1214 8694.1796 15943.9217 12777.0470 13986.3124 10821.1182 14899.5809 14290.3622 7043.6512 2681.5310 9928.7616 5909.4412 7907.2698 4767.4681 6323.1509 CDP 14376.0745 18778.2158 8300.1400 754.0283 1571.1320 3931.9740 1221.0842 13961.6805 21722.8731 7788.7507 1009.6583 1284.5463 3515.7170 2480.7896 2314.2861 430.2642 657.9156 648.6256 3867.9878 1067.6835 2510.9212 2208.5528 1064.3967 638.3400 927.2385 875.2229 920.5594 6282.3111 533.7941 4763.7919 556.0810 3149.9434 988.6545 4228.7979 18155.4200 5543.0966 7262.8103 7940.2432 11964.4563 17341.3943 7856.9831 4060.4537 5256.7436 10637.8820 5196.0500 851.5090 1225.5749 1749.6747 11919.6154 3072.4366 11839.6661 3038.1731 7073.5567 13365.0026 11094.2318 4322.7538 3357.7707 1250.3749 4919.3575 1784.1114 1922.9324 1442.6708 2163.5308 2070.1564 806.8596 4337.9212 Cellobiose 161 479175.8663 115696.0053 46272.8180 50969.4427 34822.3601 59014.5457 94161.0963 100371.4338 33337.6394 103890.4407 94158.4241 30178.6939 57143.6940 12625.6173 35912.4774 31973.8489 44822.3161 48927.1639 1183361.5930 57028.5008 53563.7099 735983.8733 95310.6213 67043.7730 76208.4458 109696.5530 173465.8910 1232094.4230 139392.9851 1366100.2330 235209.3685 122827.2767 120158.9676 45054.5569 92822.5628 134904.3169 139251.0088 152774.2234 158594.0294 144895.1896 71761.3544 149121.1484 157035.9160 153339.2915 151387.5818 125063.8583 170661.6911 133245.7745 159186.0855 148620.6380 80854.2200 141483.9273 173802.3404 138533.9284 164375.4232 173316.9389 150336.7253 138777.7265 165432.6342 29711.2134 73812.0390 19962.0122 33240.3833 24013.4225 265988.3395 328191.1678 Cholic 343 744264.9747 14787.4309 18382.6739 16893.6637 726781.9625 131649.5848 16798.1127 77615.3296 513126.9319 81697.1428 12016.0699 7358.4610 1110661.5090 19457.7703 13451.7966 26389.3844 42559.9796 13104.6376 543071.4605 9382.5420 5135.8565 113499.7838 393714.3911 1164.0608 35427.8005 20102.0846 10214.5037 17290.8443 8129.6398 19461.9853 7469.1581 407.6414 1526.1070 1902.6396 1793.1612 797.9019 2144.2271 3384.1989 2506.2543 1962.8290 3991.6966 1434.9939 1812.4315 2063.1950 2722.9698 257.7010 883.0922 603.2287 1885.4221 885.6766 3208.7474 1778.5334 1253.4073 2086.4875 1687.9629 1523.7994 2062.2366 2662.2790 3662.3793 66.9422 247.5024 172.3284 96.2855 174.1003 88.8646 440.5693 cis-Aconitic 111 4352589.8050 7142731.0020 1940020.6720 1633133.8740 1791279.2000 1834836.4470 1294407.2080 1276913.0040 1816569.0640 1141503.5030 471192.8538 968332.0252 760410.7851 681984.1486 747075.0641 537446.5646 563861.8807 566103.4655 935319.7058 1277492.4610 994112.2012 1776576.7050 1342158.5510 1035905.1050 1042830.1200 1559312.2610 1781239.5490 1580927.3510 550300.2212 1710736.1300 613294.6225 30123.1399 127068.0517 242504.7563 1026271.6650 227684.4090 911389.4898 1012354.7440 995732.3043 1003770.0550 898498.4238 897587.9624 927078.4348 972799.4991 1020872.7870 31150.8658 115038.9104 250997.2511 874340.3081 226320.6764 876874.1544 1001686.8930 856498.2985 949903.0944 924782.4198 984478.2012 904332.4577 921462.6223 1020557.2460 1589.2448 3470.4584 3176.6850 3145.8861 1426.7224 1581.6604 2527.7328 cis-Aconitic 85 1872865.7210 3042257.3920 794014.0199 817505.2289 750033.9328 772805.4368 559084.1003 518455.1058 798372.7206 508227.5988 214232.4439 410113.0667 354332.2468 287258.8663 306415.5465 222123.6284 241726.6775 236185.2621 400668.7563 521674.0507 420696.9886 724041.7473 648450.9963 452619.0552 468339.4301 640690.8586 739595.4114 702371.2289 248385.7301 652931.9084 277165.2060 31373.8724 76007.4691 117211.2172 424103.6483 124347.5123 385185.0683 427514.3728 427911.8424 395727.2989 430797.8319 396665.8127 409738.4739 415887.1238 451996.5189 51321.5115 64258.3583 130063.5458 417186.5783 117546.1499 428797.1707 385349.7081 377825.7471 388945.7099 404299.3518 416797.9556 372225.8999 418075.5102 423968.9171 29675.8414 53925.4360 33358.3059 57557.1606 45506.7277 16980.9376 46965.6215 Citraconic 85 13589.6542 15798.9497 7333.5485 9789.7565 10371.3882 14612.7810 8835.6052 4722.4047 24557.3525 6733.6560 8807.4383 9389.2381 7218.9778 18667.6709 11290.6263 6828.2732 13650.8899 7604.7848 6903.2385 4561.8389 9431.6123 4762.4709 13699.1493 8172.8132 17326.8327 6135.9531 18067.3278 12399.7779 10418.5933 9267.1791 9539.0277 13352.6276 11686.6545 9927.7827 33269.7283 23881.8323 29878.9886 35878.4271 33310.6981 32850.3744 36899.0865 29865.0712 38010.6056 40360.3511 41804.3251 5928.8265 7512.1545 7242.5244 34125.0875 2799.9119 28396.5393 34569.0296 36266.7088 38456.6977 28086.9285 34335.9085 29182.0258 46836.0518 42281.5197 26620.7496 14299.2093 21709.5767 35263.5743 23596.4531 25543.4081 30284.9837 Citric 87 34174520.1400 64831568.0000 18656906.6400 11973949.0000 20718008.2800 31391568.2000 13864285.7400 9144040.4240 17454139.7500 9259481.3400 448355.7632 11430936.6900 5808829.1310 7390189.9870 11059776.8900 17225999.6800 12457800.4300 12037163.4800 14799428.6000 11403239.8900 15405564.1500 13954289.9600 13475662.7300 21883272.5200 14362438.4400 19211398.7500 22943492.2600 16904968.5800 3805500.4260 22936020.1800 3289791.8580 805278.8122 1131633.6870 2249766.1830 8660740.5880 1843831.7630 14583514.6900 12904851.8300 9413324.6620 12440181.0600 8899382.0710 9237440.3770 10273587.2500 9762524.5940 11283292.8800 517038.5091 680104.9638 1344748.5960 8888286.7120 3628869.7970 9766418.9180 11711347.0100 7228984.7330 8127778.7270 6848264.0600 7092926.5900 12527528.6500 10730762.2000 10523686.3500 5172.0102 315584.7781 769955.6463 403380.6570 20604.5832 950715.4861 Citric/Isocitric 111 117265318.4000 211371515.8000 71918347.0700 41891309.9400 70030374.6300 108866526.1000 59555151.0600 32831916.7500 38889540.0900 35141218.8600 1654567.4900 86386219.8700 31589263.8400 29491823.5400 47242134.9100 36645582.5500 42704112.0200 35778713.7400 50424038.4400 33199568.8700 54362208.0600 59269278.7900 49237303.3200 83843158.1100 79692613.3900 69498490.9100 80737722.7400 85518894.1700 13514021.6700 80649168.0400 7812910.4280 3905352.2270 5736015.6140 5629744.8720 49150975.2800 7204795.3600 44197479.3900 39716484.4300 36687954.0600 51031249.7300 41546373.0600 35072918.8600 31168767.9300 21839559.2100 57750962.1700 1421315.3120 4930471.5150 12287513.1200 26191226.8500 8909584.2090 31801141.7300 19034192.8900 34559156.9400 36175985.2800 51509999.5600 57881137.8000 43565922.5200 41737528.8400 32361842.4900 8969.6496 3372936.8440 1709727.8400 1365233.7700 974462.2399 47013.7002 1755285.0340 Citric/Isocitric 173 10241652.9200 20469270.8500 6566898.0640 3060863.6620 8481058.0530 8902801.9440 6727075.0410 2948147.7170 5709466.2630 3195489.4500 80773.8571 7632322.5310 4676380.1060 5461065.7590 3050604.5440 4744574.8840 4794428.2970 3941291.2490 7244200.0120 7203994.2770 6072684.0760 10802950.3500 5691558.2230 4488299.4350 5888163.1860 6613138.3060 12708234.7000 11565930.9200 1244186.6120 8951811.5000 735447.7642 753396.5579 727102.3899 1527637.4820 6567592.8450 1751653.3480 5201579.9330 5678535.0090 5294612.8370 6801877.8920 5596004.8980 4612808.0970 6082701.6080 6511607.4940 5676919.6370 276423.9043 713781.1693 1391232.8710 6123220.8770 1695869.1550 6103701.2830 6444940.8890 4918324.8810 5177650.7450 6719087.3500 5967558.5320 5792018.2110 6124199.5540 5816813.9820 4586.8666 354364.1332 186560.8904 144827.3034 4617.7084 176726.0373 Citrulline 131 10778694.0300 6253796.2740 1576567.3680 3472916.3060 3792176.5750 3437377.6400 3035660.0470 3313571.6210 944326.2544 3099380.3280 1756619.6480 3432099.2560 4220247.3550 3760560.1190 2386474.4630 3088642.7580 3851778.5020 5575955.2920 3042897.2860 3764359.6550 4352223.5240 5089516.4480 6911739.0870 5062115.8480 3285990.3780 2896875.6260 3363522.0360 3736308.1110 2348304.3640 4062001.6770 2401568.7130 186640.8804 988614.1153 1569456.1800 4692662.7570 1768020.1020 4841207.9590 4988570.6200 4834657.2040 4986759.2990 4796066.1500 4806060.2650 4777709.1970 4953623.4110 5073438.5280 256322.6662 1137081.0580 1987319.5620 5080286.4240 1822144.2710 4957547.4500 5117387.6950 4992828.6650 5101005.5200 5102899.3520 5074879.5250 5164030.0080 5134888.4370 5469830.6220 2519.6012 2503.2752 3602.9705 4819.0959 8035.3510 14307.8401 20481.0524 Coenzyme A 408 221.5529 216.8699 319.6996 111.3112 560.1486 328.7701 221.6615 3593.7412 217.9820 2814.1611 278.1732 1815.4706 2013.1857 3292.5534 3016.8786 214.5800 223.0688 109.5280 226.4871 111.2124 Coenzyme A 79 635.6383 762.9886 1106.7481 727.8456 3456.4275 2245.2163 867.8480 2406.2923 2474.8194 1441.9431 1513.2101 507.3083 1886.5036 305.8701 324.5431 98.4155 772.1134 773.0510 7434.2494 2117.5031 2117.3573 5826.7200 1240.7866 323.8691 115.1386 1380.4493 1339.2558 4602.5317 5226.5265 5991.6195 3785.1730 2852.1712 846.3272 1061.4190 220.2751 980.4770 334.1033 317.8630 995.8199 446.7834 445.6471 445.5024 882.9558 334.5316 558.9632 771.3958 489.2018 212.6516 1425.7466 316.8888 657.8692 107.9542 1233.8866 556.7627 441.9520 769.2154 1448.7363 894.6099 904.8155 1928.5569 392.3999 752.0498 933.2585 745.7677 319.8969 Cystine 120 2976677.3720 3383332.8120 195906.4728 631771.8979 601174.5411 656774.8908 567302.4998 948199.9568 169181.4876 396251.9800 48964.3355 597503.5596 449398.4015 347814.5675 204768.2509 365378.6245 411378.6059 417237.5592 159740.9599 707435.5779 540424.2660 367490.3452 483119.4407 672776.8649 469603.0402 567738.0248 414281.5425 623897.6389 28248.3153 658079.1686 33272.3020 20373.8775 140837.5315 258089.4204 656034.0723 232776.4009 723678.5969 640716.7647 715161.4720 738348.4204 707857.9485 717133.7504 671967.8649 689862.7726 821036.7133 33603.9583 191595.0145 288674.2158 796327.2390 259900.6652 753371.5103 785820.4905 725386.4166 830413.8853 722259.0753 696956.1190 860735.6153 685207.2241 750723.7891 16125.6365 12363.5057 12237.2222 8603.6381 13949.8725 5319503.8350 9294661.0720 Cystine 74 814199.6001 882644.0495 50555.0322 179030.9801 167414.0009 172917.9155 146366.9546 249468.7264 34287.7443 101181.7283 18515.0844 165163.8207 134614.0621 115657.9105 47890.2567 87804.7696 103793.4543 115555.0815 44987.6893 204033.4916 135104.8536 107914.8219 129654.7767 176251.6914 131528.6329 154226.7626 108410.7237 167206.9849 14640.1652 175618.9601 10974.6741 7362.0836 43545.5568 73057.4623 152839.1870 78638.2937 208597.8054 193915.7137 177169.1154 193248.9280 208836.3759 185538.4311 178628.1205 179750.0352 241044.8049 8433.8644 40310.6861 71361.0927 225649.0582 78320.8576 209013.6531 203817.4505 229356.3086 220981.8999 226521.7373 205366.2310 214992.3970 181271.2220 233253.2332 2646.6185 3701.4327 6345.5413 7768.5854 1924.4845 1407302.7570 2409485.1030 [D3] Acetic PAR 29784771.9900 8058126.0650 9207648.4500 9588718.4740 10003182.4600 10407006.8600 10166916.7200 9137209.6810 9202149.8820 7119197.5460 4170347.4960 6369591.1290 11598394.7100 7167896.9550 8821051.8210 7863040.4310 6727870.5250 5571273.8550 9036934.2990 9605544.3270 5073053.9150 7816632.7120 8155891.4820 8113765.1080 6353719.5990 9634222.2180 8392768.4430 7081584.0870 9257005.8720 8383039.3630 8734786.6450 1475540.2020 5188840.3220 5232971.7090 9099888.6010 8877212.7080 6403816.1140 8521215.2060 11542917.3200 7024608.9240 10563752.8400 5687004.8850 8171016.7810 10274734.1300 8112942.5090 6082411.9920 2280736.9840 5545559.1920 7475429.4910 7139365.1000 3973884.3610 6940713.5870 9992520.9970 9719890.9770 17649893.8300 5270526.3110 5640099.3640 12766464.3000 8813784.6110 2182366.0590 2426489.3220 1623676.7220 1897702.3420 2501046.5970 5789858.4850 7977374.7530 Deoxyuridine 111 101029.0343 92846.7389 190356.5622 122802.8506 139574.4474 112380.9579 173911.6828 144894.2795 161166.3429 159848.9748 130788.7140 141710.5590 67667.7074 120989.9896 132658.4807 77020.1931 110824.4678 95761.8119 64822.1047 85054.9115 105292.9541 120116.6363 89590.9235 137104.5608 82310.9569 152680.7025 145424.6456 84066.6958 85050.9648 116423.6042 87761.2372 4482.4737 20397.4457 34261.5942 66667.5075 31365.4455 66239.6271 61347.4269 56716.1051 61535.4333 53941.2981 67859.1036 63052.1532 61868.1333 66038.4156 5349.1875 20472.9134 26657.0040 71929.5563 24927.3403 62034.2057 62778.5629 61639.2356 68456.5203 63616.6089 66485.2333 69729.4925 63830.1432 74171.6287 371.5177 742.3819 247.1049 738.6417 377.3571 373.3951 894.9054 dGDP 79 705254.7357 259837.8393 146361.7561 58999.9607 139436.7784 397822.3514 344492.4533 387432.1245 466211.0844 236770.9041 24393.8232 194137.8203 423289.4831 206826.9694 93628.0262 192266.7762 385863.6037 124177.0434 545889.9858 1031754.2240 767028.7626 244493.0477 721181.2186 234073.2791 135287.0496 190595.4255 391783.6812 806312.7020 26528.6980 919901.6320 35749.4460 69931.7108 201763.6265 386088.8671 1254909.6100 368875.3546 1351877.1290 1363389.2690 1405099.5180 1308324.2380 1415410.6340 1374965.0350 1311936.4650 1347353.5450 1459314.1740 70276.4813 218304.4721 367272.4621 1296994.2900 370521.6070 1406827.2540 1483192.6860 1297638.0350 1317035.6090 1356875.1890 1191577.8230 1378492.8500 1328439.1720 1446239.4830 3615.8561 32042.8107 45808.5270 11761.8052 11097.7645 4932.7141 19301.8374 DHAP 79 587216.5428 356753.4849 211348.7911 48722.7977 168368.9003 269453.1477 89618.0744 101965.7376 125626.3033 112542.5798 116086.2406 72012.7063 42418.7951 25045.9616 33141.5457 28641.5761 34522.3202 25120.0187 450437.4828 208312.6545 162332.0268 343446.8777 62821.4221 43096.2197 31793.3766 60947.9694 40320.6938 769448.4707 343550.1692 814661.0775 324448.1273 4525.2272 17090.4254 36963.4831 108260.2807 35870.9298 105841.2320 117504.9323 119616.7972 125764.6764 113688.7848 109778.0127 108565.9927 117031.0205 117406.7251 7427.5810 22150.7558 38276.8032 106865.3156 35353.2357 108217.1042 114583.1650 116445.3133 106776.9154 109666.4025 111355.1896 116926.2508 117102.2759 130554.9339 1131.1510 1063.4151 420.1781 634.2168 607.7620 855.2861 261.0189 DHAP 97 717125.9806 454385.2642 231726.3292 20599.4050 185229.5883 215299.1231 64867.2379 72024.4546 119371.9579 137947.2171 83378.8172 42554.7338 42354.6083 6362.1995 13084.0647 16707.0026 12941.0647 588710.8029 164347.7677 121504.7345 419397.5927 92796.1556 14257.8054 34973.6347 24452.7606 848042.3379 333044.9060 959363.2794 334188.4736 4078.2602 15647.5391 62619.4265 16887.8751 69494.1499 76046.7308 84179.3743 80328.6569 97251.2194 82337.6729 97605.0927 65450.7363 105252.1885 767.6134 19734.0422 72364.9262 12184.7175 67775.0167 109949.1695 73997.6802 80013.3332 112788.8564 76175.1306 84372.3082 104536.5856 121844.8817 EDTA 273 95564794.9400 103701792.5000 32491112.5400 36244884.3300 42923347.6600 44446590.1600 58564230.7700 96936388.1900 46427068.5700 37833184.9100 39155896.5000 43189949.7900 52549881.6300 45719440.4500 44546839.8000 27236403.6200 36884377.3200 50651764.2800 60876010.1900 52342225.8600 48390945.9100 66788308.9800 66552017.6900 56575840.6200 60335113.0400 53130240.8500 65232645.6700 56686953.4000 51781815.7500 67389166.3000 52343335.4300 3078366.9490 16698326.0500 20212751.9200 44879284.0500 17299989.0500 41682474.9400 45502278.3600 45044452.8300 39563774.4300 45358412.1100 39761647.8300 42887298.0500 42076637.4000 51168428.3500 3672797.6280 12318216.9700 20136047.5500 38777407.5700 15673199.7100 38520349.6500 44669555.9900 37463637.3200 41833212.5800 41704034.9700 41554045.0500 41029613.2200 43056077.7400 41951817.1200 16568.0574 6142.6356 6377.1980 16019.5698 7664.4277 2402.4523 7553.1094 Ethanolamine phosphate 63 13660.6819 22802.0466 15051.4787 13277.6081 11035.1876 12539.1179 8777.6409 20031.8240 55556.9540 5088.4881 6628.1829 8258.4105 12857.5464 10646.7951 13849.8820 6947.6669 5969.6536 14152.3539 15697.5091 16651.2805 17846.4825 34855.4388 14696.7534 9837.5837 6241.7565 4691.1325 8693.0307 28503.7067 8206.6691 24998.3042 9617.8409 2231.4823 1691.2759 2829.9307 11993.2700 6170.2739 6410.0284 20209.2594 18745.3344 16269.8097 7881.7456 12467.2880 18095.5909 14350.4800 12945.1636 299.1097 2611.9067 8725.5545 2417.6458 10905.1391 13858.0813 8524.3619 16169.1789 16007.8272 6327.5730 19366.9397 10084.2413 10556.9481 217.5034 2547.6741 1097.9776 1823.3769 148.7926 227.7124 Ethanolamine phosphate 79 311750.6875 380410.3796 228319.3501 69291.8485 214572.3100 146765.2553 79627.2045 361070.5531 880296.0742 72937.2143 78656.5024 66371.1617 208265.8356 199370.4063 166975.5749 73071.8461 86224.5751 121811.5257 168373.0422 163616.1563 194940.5535 429268.3806 204651.6869 115047.3604 67841.1239 58127.9587 71227.0068 300219.1866 102796.0129 300366.2359 106079.2806 22268.8802 18875.1290 49126.8215 204221.8696 54420.4017 200286.9956 148344.5678 168083.2261 207107.5983 190455.4422 213788.4185 146692.6247 214957.1363 222724.8861 17507.0537 15769.4902 37752.5060 197193.8129 24268.7090 182503.6738 171857.7761 199706.7151 206281.3485 173191.1945 191046.6319 204490.6320 208066.5118 216817.3985 2019.5610 13809.0862 22697.5742 12463.5716 1810.9195 4325.6538 9686.9751 Ethyl sulfate 80 4805.8450 1185.3518 3476.0095 2658.6248 2453.5886 1347.7294 3080.6356 3663.7249 2258.9951 1438.7091 750.9440 6632.4496 3111.5067 2856.1834 336.4535 7263.6526 3478.3811 4934.8189 5193.4254 6178.3319 3661.0343 7052.7759 4640.5929 3055.0239 6756.0647 5010.0958 4804.9257 Ethyl sulfate 97 25304.1691 24486.1901 3355.6842 1750.9587 3792.2362 6596.0730 3039.9212 2694.7912 20994.9631 4517.7216 1707.9509 3372.5043 6729.8967 6637.8858 6347.8609 5058.1224 27949.7175 6225.9799 4073.7025 5023.7641 3535.8758 21203.0335 8732.2596 4975.8641 22519.2582 9095.2919 11513.5829 15822.5390 17944.3771 21011.0465 22241.8500 722.0151 2357.7758 6340.6698 34046.7358 2669.7198 22706.1532 21464.7968 28966.0765 20868.6502 20687.8988 27529.3488 27047.8987 27736.0393 25563.1013 1861.4613 1592.9721 2053.8517 34859.7447 2186.3914 16879.5681 19121.6303 25941.7118 23780.3438 20401.2026 29678.5845 32345.9671 30410.9597 29808.4932 9916.4477 5382.0281 6235.1035 7272.5274 6979.6825 2647.8565 2230.7396 FAD 517 2637.3780 1557.7929 2102.1523 1631.3516 2903.6790 2301.6489 2268.3499 3213.9902 2556.2593 2093.7224 295.0422 1816.9451 2080.6270 1335.3696 1456.6871 811.1599 1024.8001 1893.7855 590.3284 2720.4749 1806.8434 2528.6829 1420.9263 797.1697 529.8279 2087.2205 1578.4066 1301.5794 1727.1901 101.5417 119.0763 40.2212 789.9467 244.3649 726.4521 1787.4827 1362.9284 1243.3752 651.4474 1705.8864 2236.1835 224.3383 744.6822 94.1030 694.5582 1493.8559 748.8718 653.1860 1382.3346 1106.3711 1023.2616 1279.6718 1028.9660 1286.1785 1363.4957 1630.5709 FAD 79 38520.9532 36174.3013 44232.0473 35479.0039 52252.7976 39001.7070 53000.6090 46547.8611 59143.5925 47393.9237 5287.9835 38804.6310 32673.2714 32541.8957 28048.3558 24824.4096 22542.3868 28556.2842 31382.1547 28345.3094 29916.2054 41914.9720 28766.5482 29836.1056 24738.6445 24490.4300 32157.2275 37051.6383 6327.5227 40103.3232 6293.5144 1299.3986 9703.7432 10202.3350 21566.3892 6733.3442 23767.3526 17982.8427 22784.3869 24121.0706 22136.4446 17765.0649 18436.1310 22374.1630 19458.8607 1264.1974 5262.2730 8945.4210 24408.8320 9448.2092 22085.7053 21295.5810 20490.7019 21391.0606 21205.2839 19504.7347 19520.1494 17452.5631 19221.9106 420.5500 465.7493 499.6107 641.4001 353.4804 288.1579 426.0432 FAICAR 79 15219.4708 7764.1380 1205.3016 112.3265 384.3635 193.2573 717.1979 4991.5008 3037.2107 937.8032 172.0729 266.4126 3637.7816 3998.2033 4192.5260 174.1286 244.8333 344.7124 184.5625 457.5426 105.8922 1162.5981 628.4760 141.1930 228.6965 277.4363 1336.6906 817.2617 445.4340 451.2893 261.6793 1721.7230 3031.9340 3939.0335 6297.0309 2760.6409 11798.9111 18848.6669 19736.4728 18806.4583 11218.6161 19695.8238 8975.6259 24669.3920 10020.2362 1404.9134 3117.4990 3314.5137 10144.8041 4985.0496 17317.3353 12597.3213 17293.5132 16067.6714 12830.5083 11678.4493 16904.3027 9448.8379 21835.0613 2004.0660 4678.2814 3061.3638 3735.5980 3975.9983 1001.5965 2112.0374 Fasnall 178 2994.2510 4161.6890 464.7509 487.0549 285.5099 187.2691 243.8213 94.9587 582.0945 246.8174 52.4499 97.2790 1923.4442 52.5509 160.4038 544.9871 335.5647 805.4951 1208.8531 1508.4357 233.3577 1339.0301 1421.0940 1385.4249 469.2915 4056.7709 4307.7112 3647.4016 3990.1229 6342.6350 3242.9731 109.2676 415.2896 188.1388 271.1860 1346.4819 1588.5197 3918.4955 3022.0618 15298.7009 30413.1579 72815.2975 145110.6884 359119.7497 831051.1192 102.6718 105.0230 543.7809 197.8718 576.4284 1842.1361 2524.3861 5830.7668 8027.5099 19381.5042 43507.8336 138279.4766 362034.7620 822633.7234 54.7485 252.3615 358.0936 54.1683 444.8946 400.0934 fMet 128 13296.5630 17144.1995 10559.9892 22182.4004 17366.2725 15378.7077 13564.7501 18927.4637 14561.6562 13462.6106 9791.5518 9581.8126 16339.6267 19193.5112 16665.1910 19333.6498 21072.3008 29596.6325 8690.1758 21078.7000 20988.2298 18922.6830 23660.8154 19137.8566 21807.0187 13496.3659 22327.7001 25079.6702 16025.2288 22759.6312 18780.7480 3381.5145 36068.6316 72572.1778 168631.0398 57559.6563 179691.6774 181614.7630 194950.6616 173431.5599 196859.9483 186216.7893 187238.7310 188859.9757 181886.0235 3564.0566 30632.5072 65431.9131 165417.7407 59981.4120 188207.3646 198463.0941 197158.3040 184768.5888 187073.6558 186769.8954 179445.7477 159406.6716 196521.8299 525.8304 571.9798 601.1054 502.5011 506.3841 1228.7620 518.9969 Folic 311 324.2063 447.9733 828.0727 316.6889 589.2268 641.7771 794.5109 158.5573 1081.0861 807.0744 787.1717 1471.5570 296.7642 766.9810 203.9449 166.6550 960.5655 312.8797 313.2555 441.9811 452.8596 371.5692 459.3538 655.0966 159.3971 468.2385 1023.9300 622.6876 159.1451 319.7370 800.5141 322.6710 320.7800 690.3165 622.3590 303.0224 285.5168 323.7200 460.3922 623.0523 657.6406 348.5669 1069.7147 322.1526 153.8463 312.7556 158.9852 317.6542 486.7728 315.7001 2120.8072 455.4990 600.9045 1044.9966 317.1170 1415868.9810 2093306.8180 Formic PAR 1468978.7290 885386.4936 2164743.1520 3391474.6080 4539023.5760 4730654.7470 2666782.9030 3207783.7520 5499614.6970 1373905.1670 2060501.0370 4286545.9250 2142203.8950 2291168.9040 6539396.9720 3716085.4480 3257624.1190 2271605.1730 2266507.2970 4732674.3010 3007658.1530 2149746.3720 2081103.1540 5054072.5500 2346550.2890 1854435.0920 5526299.7390 1973859.0440 5702362.3940 5451946.0000 5265295.3690 1765228.6980 1646813.3440 1793456.7570 1182290.0480 4762962.4990 2755911.7180 904632.9055 6833561.1160 1868968.9580 5984883.9440 4995943.8260 2193384.4820 1694865.4280 2232739.5810 1807471.7350 2135805.0280 2200961.0960 3955470.1960 1565223.4350 6283632.8280 200200.9910 4031344.0190 3555849.3960 2390974.8800 1474323.5840 840641.3970 4514382.6840 1080190.2640 1183878.7670 1647445.0970 1796598.4220 1407991.1210 1791414.2070 6112861.0960 9179493.6690 Formyl-CoA 408 431.8478 317.0397 107.8247 107.1290 107.1570 836.8130 323.7315 212.5945 427.0554 208.3753 973.6921 104.7617 102.5335 539.0748 216.8429 298.6981 439.7637 106.7279 108.2401 211.1575 99.8093 104.9540 329.7003 109.2553 107.3804 103.3801 320.5144 102.2064 206.3808 215.3224 96.8804 107.0469 105.7018 326.2856 214.7990 218.5550 103.1111 428.3576 311.4253 213.6496 197.7913 219.4051 323.6041 215.5538 213.2644 186.4617 204.3918 194.9552 Formyl-CoA 79 889.3291 1054.3716 795.6053 289.1827 904.3019 793.0520 291.6666 521.3267 396.2877 1317.5327 432.5099 486.8108 1335.6092 1085.4232 213.6007 109.9499 316.7165 489.1725 1030.5285 865.3163 2725.5473 2291.4038 2120.3168 401.0107 866.8072 490.2292 1708.1574 2922.2632 2676.7081 3408.8725 1041.5988 932.2210 509.1557 1391.8539 809.7745 288.4105 646.3791 1919.9139 214.0889 222.7169 520.8883 494.7915 1443.8108 429.8925 215.5999 317.6458 191.8860 592.4636 1297.9131 914.2607 106.2724 218.1502 1158.6686 332.2400 209.7654 322.4085 679.4596 1032.5602 781.5963 395.7557 816.6324 487.5613 280.7601 102.6255 198.8557 194.9483 Fructose-1_6-bisphosphate 177 Fructose-1_6-bisphosphate 97 1909.1256 546.9957 226.1401 786.1705 555.0275 460.6228 452.4728 341.6578 331.5564 443.6127 569.7585 332.7698 112.9950 116.5663 444.7221 115.8593 563.5103 1117.2831 688.8538 1020.0952 805.6166 352.4268 341.7773 443.0794 1173.1978 573.1714 351.2655 3085.4559 622.7099 3474.9580 797.1717 1530.5105 1217.0365 1042.3785 1094.1778 1001.9759 1616.4403 1096.2190 1651.7404 1122.5082 2131.7434 1364.2825 2293.9708 690.9879 1698.3351 638.7631 887.0862 649.0714 1454.8785 927.2029 2371.8480 619.1073 572.8894 1598.9505 2146.4842 570.2441 818.7145 965.5130 893.5587 961.4922 1125.9644 1290.7684 558.4624 1054.6207 654.0663 2529.9768 Fructose 89 87802.5062 67868.3481 61229.9880 40024.9740 38193.5706 33305.5407 25120.2907 50582.7244 46615.6716 28612.4705 23389.0321 36559.0304 30682.9730 49247.2432 29128.3823 57192.6366 53808.7298 71327.2367 49342.4760 69415.4959 33957.9808 31039.7249 59839.7758 69842.0237 78594.2447 59975.0895 92312.0948 10783.2723 12633.1667 71850.6286 29385.2532 61702.1896 55698.5290 57423.8738 67454.0033 73789.8479 54641.3583 65479.3103 58355.3156 66396.7363 4201.1905 21821.0488 47871.0801 19787.2347 63204.9837 67833.3291 52642.0949 55275.2182 51645.7424 62949.1271 63708.6675 1806.4087 1912.4395 14674.1910 2576.0725 963.0937 33220.3196 60016.8967 Fumaric 71 1255730.0550 746002.5261 453815.9721 440262.6782 971881.3955 688051.5802 194848.0845 402595.7789 1747897.1260 294450.3818 189065.8053 132069.8159 560990.9277 697290.0105 704215.9262 144202.0493 436729.5585 572479.1116 842507.3867 621712.1306 528308.8333 1439410.7860 1501990.7480 823450.4951 1356218.4840 659892.8093 1407544.6570 2055771.0400 524766.8308 2027767.4470 501029.7855 50657.2084 245061.8049 305788.7500 953485.5926 326238.4517 818266.3005 765022.7450 841889.7606 873643.0550 850994.9439 875275.6838 810894.8257 819407.7457 912677.1891 114816.8593 307750.6785 393461.5052 755961.1819 305606.0086 821239.4623 886759.8340 820781.2525 904403.4243 799985.3614 918187.0079 793819.1096 748005.6546 806052.9487 24776.4299 19341.2416 34297.9757 19950.3973 24177.9355 11411.7384 16355.2731 Glucono-1_5-lactone 129 3676.7515 15122.9736 5449.1644 6942.8481 7680.3689 7467.0104 2252.1614 2618.1992 2776.5520 2375.7498 855.3094 2153.2032 9671.3740 12552.8034 11588.0789 4815.3555 10925.5160 9221.8050 11994.1536 5589.1977 5546.6822 17723.5970 17544.1147 7379.4059 13628.5681 10312.0469 16871.8108 17388.2928 2674.2006 21735.0947 2159.3883 1477.3676 3423.2817 4757.2379 3187.8761 2493.7927 884.1244 2384.5945 4152.0183 1887.4104 2018.5192 2579.5386 2567.5938 4770.6737 1894.0007 1735.2202 3900.9697 4447.0273 14665.1766 4115.1527 1705.9268 2212.0010 4883.0472 4288.8807 1762.5366 4172.4287 2344.3035 1202.2193 1998.1402 496.3595 738.1099 210.8978 538.5204 538.5389 22690.8906 21785.1439 Glucose 1-phosphate 151 3701.3888 2026.9878 1718.6907 1092.6325 3161.0492 302.2193 1434.8917 1572.3738 1450.6277 686.1691 1210.7410 1193.5257 599.4132 691.4168 298.1338 4276.4946 507.7807 494.3142 5438.4134 2335.5853 1178.1370 543.2980 1617.3859 3642.8213 2394.6479 4705.9439 3307.6404 294.7956 300.9365 135.1680 301.1826 202.8090 805.7702 1382.5648 403.7850 1109.2721 393.6635 309.0107 265.5292 814.4977 498.4784 696.3591 296.7831 383.0955 574.9208 837.4453 1470.2330 1287.3870 165.6085 1330.3717 812.9956 608.1929 1020.2089 194.8485 572.7468 191.7952 579.9503 286.2627 Glucose 1-phosphate 79 311814.9726 216732.0370 35504.9147 13465.2166 64728.9847 130550.4053 27460.7224 103213.8745 103650.8747 30547.1399 27658.7272 32884.6044 73385.1153 111371.1665 34190.1841 8675.6360 28795.7241 22676.9178 310475.3437 104721.6274 112653.6328 367347.8280 97250.0819 48693.4448 44390.8488 72164.3222 64887.6135 525464.0602 108837.7335 571531.8134 115027.1549 4189.9318 20067.7208 49908.9034 125642.0019 40099.4534 130496.6321 124355.0980 135676.1492 57032.9488 125323.6988 114079.6412 115240.0068 130062.6699 72093.0659 14089.4813 23926.2357 27449.9552 123954.9190 41082.5414 122009.2686 111212.0803 127508.8509 135234.5318 117404.1924 115413.2825 123224.9243 122821.7609 132929.1755 520.0880 1679.6759 617.3063 1455.7424 3017.4508 Glucose 59 5653321.7520 11677388.1600 8648628.8560 15209290.4600 29681336.6700 7432574.7770 17341277.5600 13656887.6600 9501239.8070 21169901.2200 9437103.7460 10978772.9100 38992454.0600 48682637.3700 52008482.9200 16950650.0100 21498403.1600 40054102.8700 28239074.0300 18519085.3500 20901333.5700 43899812.0200 51228289.1700 30389636.4300 46796889.5800 20267081.1400 48674254.6100 29670710.1500 11036150.1600 33067092.4000 11172447.3800 1857598.9230 6104816.7790 9142687.7670 23078052.5100 8607981.0160 22578455.7700 22362496.7400 22021352.2300 22057809.6200 21646694.5300 21746008.9100 21657743.3000 21941014.4400 22685172.9300 1735456.9800 5847135.8430 8578577.5140 21379872.3500 8293961.7150 21407255.8900 21423478.3300 21448868.7000 22013594.8500 21078345.3500 21808804.2200 21683432.1100 21511472.4900 22998691.2700 24024.3512 33569.2806 4065.8860 18713.9663 28268.5146 119560932.3000 122379849.8000 Glucose 6-phosphate 139 71443.4157 62333.8995 49518.9952 6221.6552 27249.7317 3357.3154 14020.0694 1294.3377 8742.7505 7283.9535 9824.4537 10094.9593 13958.5264 5163.6283 9453.4235 12718.6566 3202.1644 12158.2912 4735.4876 8329.4206 7976.8073 10247.2299 9866.4699 Glucose 6-phosphate 97 1267200.8150 1061262.4810 845933.7815 66575.8796 18031.0338 329522.9526 582792.9263 328249.4788 50667.6585 297524.6733 375316.8907 227492.8135 58602.0521 80624.5587 87269.6305 50055.9032 225655.0577 4306.6645 149605.2701 50881.4573 58947.0377 33807.1744 62580.0646 123319.8879 342275.5115 102297.3439 344893.0612 330448.5131 305216.6301 323329.8571 336305.3208 319082.2362 329032.5071 317892.9885 352921.0745 26066.7678 57133.3524 130779.5613 355120.4241 86806.9343 326378.9776 323452.0049 315235.5372 330887.3810 319261.0828 322350.7177 304104.3292 334658.7106 338416.6318 2800.0841 16020.4171 13423.6423 27716.2890 6199.1246 796.4145 11926.4405 Glucose 71 2147480.6930 4595056.4080 3351936.8090 6037667.7480 11650948.2700 2891958.1080 6764466.4040 5281899.4500 3655622.6150 8262173.9030 3592780.4030 4290642.0400 15029928.6200 18764930.5200 20413790.1000 6629523.9250 8482692.5900 15357878.9300 11108372.4000 7248905.2850 8286046.5870 17452996.5900 19904350.5600 11984331.9800 18232967.2200 8017535.0770 18845358.2100 11694170.0300 4305365.2370 12965507.0800 4455730.0610 771866.0694 2490526.1770 3690528.6680 9050384.0990 3428786.8110 8818698.2820 8712364.0980 8467062.9200 8646090.5430 8450978.7610 8477264.1000 8454548.8520 8568160.0120 8997503.1010 746026.2845 2326327.3190 3383754.2190 8446725.5720 3287356.8530 8234200.1920 8332674.9960 8369402.4390 8412467.3600 8235871.9900 8637207.6730 8375832.0980 8300865.9650 8980084.3330 14454.7987 15339.7026 10956.9963 4580.0404 23866.2415 51642695.5700 52914728.7500 Glucose 89 8209029.5050 17336632.1000 12471541.1000 22167812.4900 43102087.8400 10534120.8800 25417314.0300 19802558.0700 13249191.7400 30921782.5300 13502313.3900 16100689.9400 54155362.5300 67258492.5100 70042172.6400 24156362.4200 31476358.2000 55558339.1200 39764799.8300 26483833.3700 30517525.1500 61813472.1000 72633213.4900 43395660.8800 64579668.4200 29479593.6800 68376860.1700 43948679.8800 16146254.1400 46790218.3400 16504148.0600 2832584.5060 9057334.8120 13860299.1000 32688346.9200 12465606.7700 30841442.9500 30336264.6700 31056753.8300 30853244.6900 30980720.0100 28997862.3300 30381453.7300 29711394.1100 32074366.8900 2618492.3060 8427286.5250 12169701.1800 29087206.1500 11818139.4800 30038390.8800 29697112.9900 29988961.9600 30337607.2100 28332429.4100 30117435.2400 30185053.6900 30128713.5600 31412890.4700 6116.4751 9176.0038 5869.4942 9566.2995 7836.9713 159473062.8000 164631441.5000 Glutamic 102 444176.5567 720336.1436 1140281.2180 417048.6613 1507441.7590 1453488.1360 341281.4594 556727.9915 2485379.3820 764182.6230 840506.4999 310173.6298 254934.3195 307226.0767 349104.2651 342473.8259 260099.7727 357213.2528 1174753.9910 633619.8357 738721.7039 2051642.7050 635272.0398 419465.2753 294426.5263 308445.2640 424583.6774 1769026.3820 918984.9689 2100378.7010 938111.6875 96014.7534 202692.5039 302116.4166 874292.5829 301980.1417 763381.1226 789798.3880 759427.4085 759853.2379 756226.3362 794205.4601 754589.7512 769067.3358 784050.3217 34753.9005 135356.0868 252079.8267 765638.9732 207494.7434 701652.7125 712543.3945 725743.5972 729566.3752 668128.1204 686361.0856 747015.9813 712298.3933 740596.7998 13434.2701 16572.4527 13863.3721 17415.1336 16503.2556 9013936.6250 9457907.2600 Glutamic 128 188973.2927 134950.4801 238003.0324 125481.3795 307659.3207 303577.8740 72905.9012 113912.5677 583742.7159 137770.1270 234105.9674 80743.9864 93340.8282 140231.0612 136816.6140 100199.3944 136400.4720 154578.2187 243921.7556 126197.1520 148034.8047 422357.3319 116664.5656 96346.6453 65398.3744 57222.6924 83742.6293 462416.9271 207666.0091 422019.5223 207961.8983 30217.4011 50513.2045 74382.1116 164704.3629 50170.9562 139289.8783 156679.2155 148442.5999 149659.6399 135778.9236 141751.9362 145500.4695 149177.0080 149853.9278 11473.7416 38310.0137 54216.8558 130174.7718 54131.4569 135051.5726 143117.5752 130974.5847 148073.2140 131605.8759 139835.6515 140195.4382 139192.2921 141933.4727 1029.7964 2053.2765 1152.0331 1628.9139 1036.2540 1835051.2130 2288630.5210 Glycerol 1-phosphate 79 72842.9279 105933.4899 125801.2880 86923.7589 109567.0666 90354.2242 80485.0650 86397.7398 258613.1779 104363.4011 143588.6621 60495.8261 68055.4510 84657.1943 83130.2488 78480.8921 75932.9183 85237.1634 181889.0208 134926.5880 121551.6217 156568.6189 96035.0093 74714.6120 75054.4152 81018.1841 96651.6271 212162.5714 159983.7694 260211.2945 166208.4096 9482.8445 21327.6740 30790.4634 85699.4413 23422.4905 85825.6285 76275.1326 80367.8760 76238.6463 73905.4088 74842.1928 72833.9331 77832.6481 75945.0189 6937.3729 21792.8089 26504.8557 70777.3626 31928.1537 68718.9340 62628.7231 75711.3602 79540.5707 69864.7942 79509.9019 69416.7219 82091.4717 81943.2042 1053.3128 4055.8610 12880.9216 8379.6002 4684.4748 728.6730 8574.3467 Glycerol 2-phosphate 79 3233.1455 280.8359 2925.9283 4055.8610 12880.9216 8379.6002 804.3835 3515.3464 Glycerol 3-phosphate 79 1347475.0790 503101.1466 1247039.4990 603248.1434 1930535.5600 1178845.0380 285524.3192 288633.8870 2374212.3020 744442.1223 1258113.0370 199010.1243 992405.2795 1347014.1920 1506251.4520 407789.8678 677904.8373 996886.9243 3100142.7040 1025649.9260 1017156.5470 4721241.5040 1962558.2160 775938.8631 844856.2809 398338.4505 1347459.1820 3541408.4600 4057133.3930 3820374.9970 4009541.9040 47575.3670 193698.4992 380254.5272 1258267.2980 455323.9366 1423742.1470 1401603.2660 1433539.5120 1472766.6560 1482057.9250 1378130.1400 1454937.1570 1520371.9170 1503154.7080 69030.4134 353572.7826 543479.6591 1504352.4410 525326.7571 1559194.6780 1530099.5680 1631986.3630 1623907.5300 1563498.6430 1648981.1920 1645917.0190 1712479.7310 1584852.9440 614.6168 11534.2810 5562.2404 17607.9242 5703.2267 1006.6131 7466.6560 Glyoxylic 45 16530.1495 12529.1136 18002.1648 27503.6515 29081.5846 30602.4074 25942.6593 28415.3800 31339.0144 19245.9810 13595.2342 8651.4938 17853.4628 30762.3544 26271.2271 11091.6748 21792.6834 25815.9185 39265.2103 18750.4560 23421.8621 30040.2255 26847.4362 20615.2269 25837.8465 19079.9097 31073.9692 28592.3435 26718.0156 35791.2300 35493.0629 5912.5633 16646.8996 6078.6890 73426.1233 6497.8637 68488.5922 73471.1262 73794.9766 72105.8723 59753.6015 69298.2712 71407.6992 68155.4411 75970.7229 10560.9536 4695.8042 5380.0285 70179.9111 11204.2133 76594.6590 76348.3341 60971.3126 66185.2253 61962.4619 69822.4629 71871.7906 61201.0117 87937.3768 75710.0618 69740.0760 70795.4812 88653.7784 75967.5144 6038.6694 4623.4404 GMP 79 76590.7275 86668.4799 113505.8716 5196.5776 34042.3387 23226.6383 22477.4332 81794.5119 220342.5632 33635.9769 5643.9932 12195.1363 52077.3546 24994.5931 26280.8000 19787.6361 20338.2860 5255.9093 89927.1573 78468.0538 89823.2233 91700.5089 42936.5007 14375.0235 8068.4401 11915.3914 25077.3182 119053.6464 30658.4117 135117.1978 37004.0513 9613.6024 25142.1370 42205.6015 105679.5953 28617.0421 106073.2184 105346.0452 107368.7067 105596.8907 101168.3409 113383.8940 106222.8182 99855.3002 116661.8467 15077.8885 19210.2641 31064.6289 95628.5117 28563.0907 103021.0051 93270.0063 93425.1503 98324.0808 93958.6614 102908.4093 107287.1384 112915.2758 116473.2741 2049.4415 4422.2636 5418.3453 3121.9889 1735.5397 2403.2645 6685.7172 GSSG 179 45740.6459 52559.1641 142756.5605 72548.8147 227944.4359 55381.1405 22150.3839 114561.6173 419447.6786 51227.4009 2046.0829 23890.2542 347386.3606 228147.4566 251399.8433 32707.1423 51074.4866 86599.7740 192663.4097 57683.4516 72920.7991 278012.7187 163330.0593 46932.8936 103505.8662 37514.7060 140874.2969 205187.7102 2861.6429 176781.3210 3598.2920 9860.0693 33012.8021 58906.0264 180005.2162 44860.8046 185254.7316 183382.3317 172446.3046 182364.0041 174311.3708 174094.7650 165095.0144 174360.2144 180379.3593 11686.3549 25550.5652 47845.4687 169710.6067 48130.9195 165421.9079 170717.2872 168267.1104 180140.3788 160499.9185 169623.0043 161100.0913 158468.0281 170627.8823 812.7651 6863.9576 7860.9503 3763.9865 1806.0868 196.2678 1866.0413 GSSG 306 477480.0369 597856.4727 1539026.5730 834846.5292 2877460.8630 788708.3070 440349.6562 1240835.7500 5091818.7760 879496.4734 28142.6280 360911.6094 3719145.4190 2370783.8290 2785780.1360 369379.8201 603241.9057 1078872.6210 2102589.1360 744734.6595 937379.6427 3236504.8610 1816462.0440 548273.6369 953267.6285 494249.5806 1713573.4840 2368114.2950 47122.2903 2511479.3540 58015.2701 105387.5690 394164.5761 608829.0227 2074803.4510 574754.0414 1965370.3590 1975820.0980 1866698.5820 1898421.8480 1863260.8790 1914012.4320 1870286.0190 1842950.8280 1940174.5150 125471.9289 315236.4138 550418.3435 1848096.0680 489656.5729 1841299.8040 1850128.6530 1735733.3020 1782205.3580 1757657.5350 1750946.0140 1764659.0340 1780465.8570 1853819.1400 14354.5657 85575.4625 79021.5133 40027.1494 29270.2175 10675.0440 28837.8010 HEPES 107 395.1968 289.8831 389.7824 283.3208 385.2442 393.0978 407.8107 387.7154 283.8792 383.4673 281.3044 412.7354 351.5065 268.1570 382.6929 273.2919 547.8790 391.7334 283.0146 245.6424 791742.4855 833537.8035 HEPES 80 1111.1555 274.1642 403.5542 774.1822 380.8945 2309.0599 1926.5516 544.8065 1185.3947 283.1608 268.9275 781.9175 276.6320 1097.9548 564.6123 566.7958 783.6257 274.0353 304.2818 801.5335 850.7461 285.8865 814.9840 404.2339 404.9481 305.4026 1151.6254 787.0131 523.8754 606.7195 269.2312 782.5973 405.7429 275.3293 469.6942 479.5378 960.3690 1126.5071 28239777.5700 31139706.0700 Hippuric 134 85255.9465 368556.2267 33337.4489 20019.0734 30356.1169 44245.1740 28059.2029 29434.3120 88150.9561 35569.4227 33754.1943 14169.7399 30337.8037 35438.9911 41187.2533 34979.0253 40733.5832 35871.3705 57452.4315 42863.2059 52917.4084 81128.2560 60140.7529 61481.7488 94927.7078 86747.6690 112064.8581 180826.1978 156795.9310 195918.8848 187816.5348 4317.1029 5134.1850 7057.4167 20113.7354 8987.8444 21258.4410 21861.6212 22159.8566 20999.5827 20207.0787 25176.2114 19103.7056 23977.3133 27643.2746 2693.3351 4097.9516 8370.1252 18223.5568 6555.3651 25454.6847 22487.8679 23907.3649 21406.8301 18775.0140 24003.1361 18856.5285 22119.3002 24979.9031 4682.2064 1589.3005 1398.7616 1732.6650 2476.3080 2837.7541 2692.3300 HMG-CoA 408 192.4303 197.7305 403.6316 97.5897 197.4537 99.5775 194.1092 1588.1367 985.9730 554.1151 665.6203 328.8828 115.6848 303.7010 418.9560 206.8629 192.9831 288.9151 98.9848 102.7097 100.3131 398.4218 395.8700 204.7122 98.9633 198.5875 102.0982 101.5510 110.9126 219.6457 101.2791 98.2377 99.2860 194.3581 101.7615 198.3523 533.1650 114.4430 204.2362 100.1400 101.5501 195.4500 193.6134 280.9479 291.8366 190.1428 HMG-CoA 426 100.1584 799.7064 198.5719 Homocysteic 80 3339.1519 5245.6485 591.0307 633.8527 3165.2579 1453.2911 589.9867 2765.9776 1714.2922 1572.9702 607.1156 1724.3399 4040.2449 1984.2765 3173.8028 1288.4092 2033.0223 2320.2480 1278.0006 2337.6469 2859.4916 1579.1223 1465.4967 2000.8632 2452.5249 3728.0948 3423.0067 3578.1941 1174.7679 3423.7080 1076.9572 1218.2693 5048.3351 3768.6237 6142.6870 2726.2182 8985.5250 5095.2389 4368.3485 4973.5885 4650.6133 8132.6771 3740.5057 5971.2723 6147.9160 1085.5785 1473.6111 4282.2881 4242.9547 2827.6424 7840.7052 3578.7030 4611.0644 5957.1583 8185.2262 6009.6919 8351.2670 8557.8278 4457.3753 2526.9010 1395.7530 2159.6229 1020.4101 2886.8706 3390.7811 4816.1805 IMP 79 69652.0443 81445.8677 160872.2483 11255.3202 69576.1828 132113.0436 60191.3393 106737.3890 176257.8229 85747.3715 94956.0376 32100.7837 48629.4362 30167.0715 30474.8942 32927.3987 39961.0575 12481.0214 204440.7987 127944.0181 161777.3673 167147.4269 73422.4275 34331.1683 13963.1648 22924.4423 47510.8525 242320.9550 228427.6607 275772.5130 225324.1317 4738.6553 27458.5707 41267.4920 113551.0742 42283.3871 115121.7105 112775.2699 97627.9646 110768.5063 101264.9976 100364.3739 102784.3546 99989.0937 111587.6903 7736.9126 21133.3515 39609.5476 103239.8852 34727.1581 98485.7685 90708.8642 104903.4978 97671.9661 97987.2122 96117.4848 98812.9000 92991.0733 97713.3197 914.0083 1164.9091 3095.2868 2825.7065 1874.8527 365.0436 1031.9547 Indole-3-carboxylic 116 138961.3304 215805.1101 66668.2139 98134.6587 113960.3493 88609.7621 75821.4817 100000.6898 240932.3372 99886.9706 74534.3273 82004.0630 102502.6924 141243.6336 127521.6658 83505.0881 66833.4829 109476.8393 68558.2531 83225.6873 91750.7828 175631.6964 164427.0649 113849.8690 154033.8724 96712.8139 164663.2293 214546.7282 124465.5008 193171.2875 131788.4502 7595.2477 17094.6695 34907.6349 59678.4715 25753.2122 92037.7667 83047.5518 78725.8641 76320.4866 61231.4924 59262.8485 63950.5271 57980.3491 68389.5220 5134.9107 12577.5837 32657.2495 58353.6532 21309.6648 85055.8370 54222.4425 56875.8964 82057.5427 71303.7680 74312.4975 57703.6573 63509.6324 70862.6288 3454.8983 19216.3218 5493.4641 12811.6094 11367.6086 54870.5881 60610.7586 Isocitric 117 2129208.3520 4482754.7350 1311248.3840 609513.5680 1555452.1930 1866764.6560 1301576.9670 604209.2407 1298647.6930 570776.8001 8663.2870 877374.4009 612639.8055 391752.9362 475154.8194 357926.2544 333009.3792 302064.9350 1002467.3770 1012311.5020 894703.5733 1590771.6950 936207.2820 628928.8351 541521.3270 1249182.0460 1274975.4270 1632345.7270 46327.4238 1611400.5690 67262.3212 59853.9592 106132.0864 224055.9896 867560.9230 230272.3690 871014.8773 895935.4649 843980.7265 810750.2774 910819.0689 791807.6471 836441.9057 815567.0676 860807.9939 36934.9748 74714.4446 192330.0235 707703.8364 219492.1366 773721.0268 784158.1134 790599.2322 803127.7702 794128.5325 820106.4534 886723.9757 825280.2891 834539.0272 35974.1815 36526.3743 10374.8264 1465.2737 11451.2326 Isocitric 73 4119074.5170 7682129.6290 2350429.1470 1169837.9690 3051292.8410 3324246.1820 2366054.8200 1094484.8990 2168287.0660 1151190.2880 20783.9809 1670233.9850 1260644.2000 768763.6529 931931.0497 724117.1823 690469.3598 633981.2008 1907798.2800 2018271.3460 1790950.0200 3118799.3730 1786324.1130 1177630.4340 1164800.2010 2303876.0350 2515512.7950 2917107.9680 133668.3706 3160097.2000 105940.8326 107566.4028 213807.0249 437160.5417 1656773.3250 404100.6533 1601427.8930 1680696.7560 1542050.5600 1729997.4500 1616660.9250 1547612.0920 1701239.6820 1586726.7040 1636988.1500 62451.7928 182268.9307 392225.4299 1500997.7580 410365.4589 1625483.7830 1401968.3350 1547209.1420 1495647.9660 1563839.2800 1521180.2650 1583871.4620 1617803.1620 1628108.8750 1418.0049 74195.7809 71349.9022 23449.1048 10630.8705 3263.4528 27915.7390 Itaconic 41 963.6375 2524.2041 314.8439 2054.4576 1657.6950 974.2378 732.4892 353.2809 1470.7245 1340.9462 1379.9392 663.7202 692.1575 850.8904 673.3777 764.0456 114.7653 510.4836 831.6113 1354.4692 1592.5845 2664.4113 1824.3574 1980.0267 2026.5976 331.6429 2102.6680 655.0265 996.1996 2309.6953 681.8250 1110.4074 1573.6871 2877.1865 1051.2238 794.2605 2548.2251 864.6685 762.4065 703.2939 2519.0892 2753.4149 1026.0862 3565.1263 2395.5032 2487.1959 2557.2583 582.8024 1530.7634 1428.8594 2185.3369 2065.0181 1275.3180 1934.5463 1996.9671 2498.1139 692.2754 1770.2569 1145.6464 1237.8120 2421.1201 1259.1716 1817.8202 1618.4013 894.3184 1752.4553 Itaconic 85 25740.1253 15192.6197 15184.3028 26097.8506 35368.1185 27238.1964 13797.2971 8879.6773 9008.7964 9842.4067 12084.9966 6352.7099 13158.2014 11254.1724 16467.7576 13117.2885 23525.1173 19922.8293 14687.6206 18032.9437 15210.4901 19793.5181 31830.7445 16361.3401 38249.2846 20461.0782 21028.9772 25645.2605 31066.2835 11408.8945 27231.5934 7740.3872 9026.6396 9910.0022 28878.9406 22208.5470 13484.9812 11331.7622 29370.0914 16798.8937 23262.8295 33355.1155 16608.3440 12477.9388 19197.5895 15518.5609 10156.4049 19619.8704 15433.9755 23659.9638 14485.8888 21298.2786 29188.1601 17604.4725 20480.3183 17522.1322 24651.5421 32326.5566 16165.2028 10173.6582 13222.6146 5408.2917 14436.8929 20278.1161 8003.7589 11527.2224 Ketoglutaric 101 1560215.2590 459337.9774 449514.4861 1624835.1570 1805109.4800 598637.8728 566732.9111 632580.1211 200575.4774 1474523.6100 602023.3917 382620.4975 687751.9416 296369.0599 740290.2763 733077.2552 1305295.6490 1417227.0640 479757.0548 792622.6725 1245060.8370 426910.8072 2444937.5210 1985738.7030 2477521.0130 1319994.2580 2211617.2770 170988.0157 218959.6537 131345.5235 135332.7875 799972.3510 1015659.5310 1140066.3800 1639304.1860 1393534.3410 1389020.5380 1673199.6500 1584231.8550 1633784.1930 1655763.0260 1702827.4790 1578475.5690 2002488.2640 1730295.1330 1565928.2200 1107845.7540 1266635.6050 1420436.3770 1222477.9270 1801334.4730 1750388.9380 1739705.8680 1893898.3200 1929006.7100 2029415.1740 2255882.6400 2416945.8300 2379610.6760 103620.6797 157850.1891 229359.2531 251742.2654 103909.9000 282024.8758 294906.5949 Ketoglutaric 57 649368.5093 384513.4193 304081.2495 952834.7549 531977.3129 650416.1269 740584.3368 121193.8880 123403.3363 788246.1075 202553.6829 493205.4453 235738.0739 173101.0123 180705.4905 407271.7186 776625.5640 802687.7516 981033.6478 1354736.5790 708157.2041 704836.9684 1095597.0340 724047.3032 893213.0688 1014072.2550 549301.8566 745623.5625 1216790.6500 642116.7854 749528.2342 658128.6050 182637.2455 224633.8759 385274.5783 1120025.2900 500075.4921 479368.0956 203913.2144 713536.1849 577445.2127 501333.1689 559879.4135 545549.8257 422315.9228 440895.3113 1168487.7920 597552.0594 413874.8934 1024728.5390 243707.9611 509090.6046 358637.6461 418098.3671 642347.1851 736667.5194 780428.3057 767194.7271 780913.5985 67831.9328 145914.7083 175215.5236 304365.0482 46044.9635 272366.0719 Lactic 71 2107524.9000 1030841.5680 2352128.7320 2203969.4000 3172818.2900 2558401.6550 2375462.9820 2789137.6530 2086003.5440 1656863.0150 1166386.7050 826434.4806 2446229.2930 2326136.8930 2816046.9830 1777922.0460 2529151.6040 2718424.2080 2557968.5300 2161457.7770 1953997.7670 3365136.7770 3110434.2800 1903518.2110 3362769.9380 1724439.8840 3485329.4450 3015166.2930 2282471.9560 3282708.4290 2471525.4750 52444.0749 314510.3251 552221.4080 1742270.7500 472941.8751 1766965.8450 1814027.1800 1758737.9000 1708994.1730 1668516.2820 1672130.4360 1688108.1160 1790471.9660 1982344.3810 67045.7615 318597.8158 507985.3572 1757732.0160 455528.8561 1758355.8830 1715376.9190 1664338.9420 1754075.6610 1793833.5090 1806725.0360 1716989.3340 1821012.3220 2019241.4360 8122.9465 10068.2755 5227.4287 8503.1057 7373.2240 3169.8692 1905.9977 Lactic 87 160315581.8000 94929725.2400 172612907.0000 166459386.3000 205476167.9000 181374650.1000 176736665.8000 195257137.4000 161508380.4000 136570625.7000 108278005.8000 76127802.2500 179674718.2000 180215544.4000 198660278.3000 143692285.2000 179691609.5000 190404455.5000 187325473.7000 167383674.7000 152258875.1000 214719853.8000 215623141.9000 149611847.1000 217578824.8000 148406105.4000 235492629.3000 205570505.5000 172897673.8000 220838783.0000 182076126.9000 6323458.6980 34073031.7900 55613311.8500 98047544.6800 52070667.4300 100208799.7000 101197037.1000 103830210.3000 99702403.5700 90192931.0200 104164670.8000 99717945.7700 101974299.0000 116286249.0000 7040240.4430 30539850.0300 53204024.3500 106404667.2000 48900886.4400 107108507.0000 96451429.4100 102600369.7000 104595439.4000 101052132.6000 102161645.5000 99148117.3200 105129827.8000 116404630.2000 887199.9791 787786.0371 792153.1255 1010649.1420 812958.1286 234323.4834 294245.7398 Lauroyl-CoA 408 117.2886 229.1482 226.5427 115.0971 237.4697 115.5877 344.3103 228.3939 464.0603 232.6359 111.5844 236.8389 339.9007 357.4991 445.0096 238.3150 120.4917 118.0686 579.4145 119.4905 116.7790 117.0815 226.1792 439.6729 690.5557 116.6427 228.8450 343.8878 1825.1494 228.3439 928.3834 121.1227 800.6362 791.3044 221.1431 113.7388 567.7935 571.4542 565.5686 576.0611 224.2447 114.4683 230.2508 115.8034 572.3039 115.1984 120.4486 Lipoic 137 153.8814 68.8979 142.4604 365.1300 422.7319 153.4310 Lipoic 171 2049.4072 1457.8417 401.2114 695.9982 897.9452 784.9191 711.3708 924.6034 615.2489 849.0994 149.3636 484.9213 779.9391 203.8118 130.1856 723.4564 500.2524 76.0187 796.7706 1448.5242 942.3457 565.5264 364.8981 222.3621 293.7395 268.0373 701.2366 652.6213 947.2359 727.0465 1748.1119 144.9793 196.7597 286.1766 348.2677 69.9630 328.2591 70.4499 211.2756 149.9704 808.1327 846.3793 275.3016 335.8883 338.1105 73.6726 482.9583 147.0309 444.5717 332.3046 228.9017 141.1490 217.8613 341.9326 429.8805 142.6652 417.0261 70.4513 74.7814 148.1492 257.7143 72528.4787 89446.2318 Maleic 27 Maleic 71 14459.3727 56635.6505 19353.6148 32497.2145 18996.1200 68703.4569 34621.5856 16455.0062 36311.9181 38239.5881 33199.5846 21887.8567 6743.3444 7543.7857 36614.9619 22145.1549 32012.8011 34090.4554 15066.1520 20070.8203 32101.2885 12859.4303 22757.4934 14809.4703 47009.3301 25413.4408 14457.6968 28641.2967 21783.8767 98698.8993 40301.9766 15216.7985 37658.4010 14571.0737 53646.5312 49801.3140 58247.8343 62350.5503 41625.7925 39300.7941 50880.9219 44827.3049 34342.8524 66816.5443 63044.8046 64496.0007 11972.3444 60908.5741 55325.5806 31682.2933 69250.8067 53802.1153 49959.8838 50795.5987 51269.8402 45912.1533 48674.7202 43940.9241 38129.8071 96224.2040 89567.1300 87999.8698 151739.1299 98999.1199 127813.5246 113732.6684 Malic 115 22636670.5100 12540016.2900 6231515.4740 7585784.0360 15432030.6100 11618189.1700 2807881.2940 7304346.2460 28946598.2900 4781381.0270 2271822.6470 2289344.9920 11485801.5100 12785287.0400 10927155.0000 2482163.2850 7380879.5440 10670873.8700 13395912.0300 9445118.7610 10316900.0000 24076294.3300 27480247.2900 14118688.0500 24125777.1200 11146425.9000 23234880.8500 34317979.0000 7626283.5570 36184456.1700 8054396.9540 1095798.0070 4502251.8350 6445880.5140 16690534.3400 6072552.8990 15726685.2100 15385820.6100 15118619.9300 15705172.8600 15041436.3600 15305627.4900 14652336.0600 15445640.9300 16450594.7900 1079851.4260 3930696.2300 5928103.6500 15391311.9800 5721714.4580 15017612.8800 14639768.2800 15194965.6100 14967884.4900 15058533.5300 15561167.6600 14946182.6400 15581384.3400 15867496.6700 61291.9529 117728.9311 77383.1920 146639.3361 98989.4059 303276.5004 263307.3560 Malic 71 7334451.3930 4009320.6060 1992426.4790 2390823.7020 4871925.0760 3846133.1600 894442.2837 2440323.2310 9290185.4540 1627094.5260 778964.0537 719621.3222 3677986.1360 4334398.3480 3437208.3780 766532.7567 2400609.0200 3409511.4360 4251172.8060 3259440.6740 3281014.7110 7789843.3050 8778639.9590 4515156.2260 7958631.6130 3532021.2730 7560859.8550 11610662.1500 2593814.1730 12155482.9500 2607138.2890 353408.8267 1352264.2130 2123272.0250 5283066.1870 1954594.8860 5030840.0140 5096438.0840 4940189.9740 5280132.7420 5024640.3990 4720001.0280 5052819.1350 5108277.2220 5398701.1860 407265.8781 1219393.8460 1983134.8890 5057250.8510 1990841.5710 4645181.2180 4875408.3670 4911925.1370 4919644.4040 4853889.3260 4913613.5730 4902095.4800 4744829.9780 5263026.7140 15360.5064 33217.2388 32837.8687 12868.8642 39497.0062 13671.8334 98241.1042 Malonic 59 269694.4217 246629.8187 166361.2651 90825.7369 75362.3672 113553.0892 57970.5954 47633.5286 73616.1746 65883.4935 66915.3270 55355.8237 54717.5150 37295.9024 50143.6200 53050.9037 64897.5834 52028.2198 86408.4074 71442.2829 35143.0993 35885.9263 48748.5240 57457.9358 32977.0205 40111.1868 46043.8056 116755.7918 58742.7086 87721.8806 50972.5007 28221.0592 28085.3270 42610.3729 34609.1170 22006.0014 101331.8987 9014.5320 46175.0201 107219.4266 70342.5949 6732.2955 3389.0489 53711.9790 93152.6615 21648.8496 30013.2226 56136.8455 26902.9153 54462.7222 30036.9011 89980.5242 13043.2324 38277.7829 54939.7265 28686.1379 41663.1030 7474.9898 13563.8750 32065.3885 15391.9856 43919.7365 27223.2546 15659.5444 28094.9935 31283.7922 Malonyl-CoA 408 67.9062 156.9256 67.7007 136.0152 355.5048 67.1381 554.0138 258.9692 534.4160 458.2783 373.2681 388.6916 71.9923 251.9600 308.3335 122.5536 384.0097 646.8566 390.2994 378.2694 377.7942 494.1864 198.5774 188.4721 370.5854 1182.8750 268.2671 448.4392 332.8625 122.7528 242.8775 442.7586 813.2411 135.9292 274.8679 72.9634 556.0142 337.3490 146.3398 72.4901 201.2554 209.5385 441.8283 658.3585 149.6551 524.9620 68.0505 456.9223 438.1687 152.4669 632.6029 276.2815 395.8782 288.3871 732.0360 58.2054 64.5996 501.0336 64.3834 64.9486 75.3957 Malonyl-CoA 426 144.8977 218.8238 225.6564 746.7132 Mannitol 89 92655.9674 130397.2822 118289.3875 156149.6867 227821.6025 107678.6664 72514.2661 50333.7864 85538.3029 70366.9646 67941.7476 46730.1657 142355.0060 190668.4270 167521.7942 109907.2448 307205.0544 158930.7903 283815.2817 150342.5545 102450.2600 415141.8682 192397.3683 122112.3724 229297.1914 101095.2028 190222.3050 250353.2501 260587.7933 302418.0474 226908.0797 28098.3860 78765.7655 174271.0697 342120.1205 158881.2292 312326.8046 343803.4149 244448.7755 282480.1859 305444.3503 309564.6954 300212.3674 293852.1486 318581.0906 22891.4300 108313.3510 161943.9034 345467.8455 168564.1003 321075.0636 278938.3750 297864.8732 276024.0452 294099.6365 294497.4739 295114.5988 313664.3071 294545.7788 4029.2893 5456.2743 4094.9650 3905.9276 6083.3076 270842.8854 297517.6499 Mannose 59 5204944.1040 9084271.0450 7403749.8560 13009970.0400 6342185.2760 14358986.2500 11282393.6900 7506684.1370 16115401.4200 8277704.2640 9501959.4260 30443781.5400 36894923.9200 13941980.8700 17325060.7600 31535203.3700 15583034.2200 17314959.9200 33626118.4800 25607198.1600 16928181.3300 38168226.7300 23175889.3500 27073687.3700 9514065.0810 5364076.4090 8417225.4910 17051371.0700 7959190.8790 16174813.7900 15239331.2800 15523821.2900 15453170.3100 16061947.5400 15798694.6100 15291651.1200 16227028.4400 15833469.4400 1800015.3480 5046323.1070 7280387.7230 15592089.2900 7197354.1290 15323382.9800 15007552.5800 14866021.4900 15132156.8400 13782354.8800 15397866.5100 15324257.9200 14836729.9000 15242260.6100 10766.8189 630.6912 1194.3156 5764.4294 7068.9469 Mannose 95 185473.8403 269762.8195 201247.1790 378282.3895 402626.3494 342486.0048 243969.3266 502862.3177 283869.9236 888005.3883 1159252.7510 466557.3555 524525.7781 1005271.2490 469451.2817 475147.9648 757918.9700 1106535.6700 528279.0090 1228683.5770 735897.4644 270246.4881 803546.4140 319521.1161 246066.8864 505194.9517 209545.4908 505242.6332 512709.4804 455045.3130 502066.2660 441317.3974 472633.4609 476850.5999 510831.7609 450459.6428 426.7581 165285.1033 214031.8342 422443.6901 226863.2045 499858.2675 442609.3639 425069.6409 415580.5307 407488.0330 415329.5686 473055.3420 417954.1072 474467.2317 3762.4380 12580.0462 1510.4065 1701.7564 17289.2738 Methylcrotonyl-CoA 408 214.5806 110.6348 197.5514 320.7026 212.8629 110.0911 220.0202 108.7474 109.8320 110.7986 221.5476 109.1029 206.0845 106.5012 311.3379 214.3783 109.4088 437.9938 217.5640 324.1562 218.1223 329.8236 106.2951 1073.5329 542.2962 105.8136 109.9971 107.7600 107.2250 544.3856 100.9995 Methylcrotonyl-CoA 79 942.5203 1685.4774 2161.4581 1285.8080 1357.2195 504.7077 2283.9148 1437.8257 572.0806 1252.6680 769.4439 1532.6646 2516.7927 1915.7395 5429.1488 1838.6941 1001.6562 1427.4428 814.7595 820.7797 3874.2023 1592.9915 2797.1681 1610.1483 1151.1147 2994.0828 3024.2305 2387.9674 2919.8359 1235.9900 1220.0249 818.9291 853.2612 567.2864 4160.2281 468.0549 4407.6202 2347.0595 1844.7716 1808.1202 2387.5450 2389.2043 1631.3016 1695.3746 2794.8390 1256.8207 484.9233 1851.6189 2113.8618 934.2107 964.1471 3609.1088 1654.2931 879.0192 4199.5113 1105.7477 5318.7446 4893.9189 4716.9618 366.9185 1115.6631 1159.5592 398.2517 620.9050 106.4380 315.0276 Methylmalonic 55 7698.1450 14288.8528 6378.2071 5335.5538 9015.5807 5293.3105 1191.6892 4384.3159 1974.7455 4245.4360 1885.3500 1830.8279 5902.2188 5621.9730 5471.4227 3298.4590 3812.8808 5049.4801 4015.6113 4931.3375 4458.5001 7672.2964 5052.9804 5273.4953 6191.2577 2513.6063 5922.4644 6162.1263 5171.8000 5931.4974 5293.9097 420.1197 964.9074 1599.7349 1742.7623 624.3220 172.0214 157.9030 1517.6152 1256.4394 299.6638 281.6010 442.9660 1133.2301 302.0470 315.2604 401.8087 1094.0045 1205.9326 982.4370 390.0014 1580.0976 276.1265 437.4615 541.9397 482.3650 1211.1044 194.5672 396.3538 196.4482 97.4219 535.5679 101.3823 Methylmalonic 73 80082.9173 194718.3579 92016.6976 71627.9029 142838.0690 70890.1711 31869.8472 33357.5205 27071.5966 35981.4716 25375.7474 22771.8988 71626.0590 72252.5881 83716.8819 65933.6859 52107.2907 77717.3342 56416.9078 63148.4771 56994.8449 109376.1375 107975.3399 73228.9689 66549.8466 51318.2342 91923.0901 91483.0871 58589.3732 94236.5129 58360.1041 8082.9839 13132.5426 17791.1605 1861.0630 23366.2664 8333.5411 4526.4897 8530.7268 3081.3336 3659.3925 13857.3535 7580.0255 22622.9813 1977.6684 14644.2083 46454.5494 21206.8725 12067.8795 3753.8422 18156.1348 5326.3842 7017.4489 7253.8763 7216.3343 18268.3150 4950.3998 4718.7574 7511.5969 14547.8487 2914.7730 9778.1948 Mevalonate pyrophosphate 79 5831.0219 4364.0879 4663.4156 1510.6819 2149.2430 2673.6871 4076.0368 2808.4456 5251.6701 317.4775 3681.3275 1875.6856 5800.9862 2347.5231 1865.0392 1771.7045 864.0780 1678.6772 2514.8372 1570.4680 2537.6271 2763.0482 1939.0426 4215.2142 5705.5211 1936.9461 2517.9636 4614.7084 2881.6678 4981.6479 2775.7159 1084.1200 2724.7894 1171.9942 8131.4221 2828.7040 14101.1663 13207.7040 15944.2172 11992.3290 18418.8133 13292.2204 11136.4513 17212.7739 12556.5204 627.8889 1767.2929 2343.7972 6635.4478 1843.4483 18406.8090 11792.6842 19347.8811 4791.4153 11764.3493 18981.1889 10836.5067 13728.9227 22393.9818 2200.0179 892.7529 836.2736 963.1417 924.1137 870.0905 1182.0396 myo-Inositol 161 519475.2063 459312.7333 243668.9817 83745.3417 195357.3986 189689.4434 182832.4593 564355.0896 565419.6511 136737.7872 98812.9328 110061.2624 235094.6322 177513.5092 168352.8208 85514.2277 139735.9496 155612.7866 120932.2617 176839.8989 172758.5765 333409.1745 246221.1642 149497.3371 119396.6645 107190.1212 158725.1208 254482.0063 130589.9334 283868.3501 98381.1078 24226.9129 68177.7186 112493.1733 243953.0124 127076.9512 240567.6993 252160.3486 212891.9601 205669.2271 202862.2162 215259.4887 221829.6434 224254.1045 190856.3109 37480.7590 87785.9738 112582.3623 232397.6731 112100.1661 254029.0903 194875.0536 209865.0746 227021.7798 204756.3089 206921.4977 200944.9400 206063.7380 243567.2030 97061.9244 6747.0341 2967.9127 8659.6621 7507.4676 1876479.7150 1813828.9040 Myristic PAR 2573123.9390 2300500.2850 2302412.5070 3441206.5970 2266046.6270 1725674.1870 1081462.3220 1406660.7280 2143395.2790 1274281.4770 978560.5392 1803543.7930 657741.4595 332400.0963 484266.1747 704693.9356 464620.3331 418205.2354 499438.6890 500311.1355 513156.8840 781968.6790 969139.3602 511824.4384 929502.1307 647920.4634 388739.1005 668047.6874 852409.1426 740594.7740 887066.4196 41816.4009 130532.0457 312325.2136 675085.2424 156488.7688 521893.6157 483398.1983 460994.2992 508797.7638 426506.3830 468821.6535 427150.4026 433690.3393 543651.2688 49921.3829 109409.4307 340414.9395 591264.6203 182582.7656 463356.2982 494095.2262 406437.1441 516246.9955 414504.9895 451741.2369 420974.5412 432778.9975 525986.6890 45970.1379 36857.9624 26594.0953 60148.6413 51532.7278 58928.8114 65304.4889 Myristoyl-CoA 408 121.4398 116.4390 116.9962 120.1782 234.9408 114.1974 226.8286 113.5038 348.3597 223.6774 226.6914 359.4609 454.1164 311.9637 119.6127 116.4197 354.0089 117.6593 234.5163 116.8825 697.4911 120.1229 460.9012 227.8908 234.4935 566.1521 228.0414 113.8702 575.8186 117.0147 115.1587 116.7188 579.6279 343.9307 236.4265 1138.7602 908.8118 1259.0025 345.6779 114.3979 573.5389 108.8736 115.2251 117.2335 N-Acetylcysteine 120 234.5038 236.2738 122.4534 122.8760 119.3482 240.3314 903.1683 825.4175 N-Acetylcysteine 84 1562.9152 2896.8658 237.0807 690.9394 1277.1884 1179.6511 587.0641 2086.1005 1187.3643 457.9711 695.5076 347.0803 2321.8199 2803.5924 2069.5358 1169.3272 2826.4133 3033.5857 1998.4390 2470.1478 2798.6339 6751.9623 2430.3699 2684.9760 2166.5375 1398.4358 3742.7260 2363.9042 2489.6696 3081.6556 3758.5337 697.4914 1035.5898 234.9083 2187.6806 912.2451 1866.4523 2432.8975 1175.6402 3037.9711 3306.3009 2591.1345 2842.3792 2201.2171 2349.8912 901.3065 346.5499 796.6126 2467.7697 1024.0908 827.7217 809.0705 2583.8147 2815.8701 931.0450 704.4830 2289.2300 1267.3457 2217.1856 453.7617 350.2711 230.5129 347.0005 1617.5991 714.9077 350.6558 N-Acetylglycine 74 441312.2703 481442.0873 256559.0564 528422.8382 307791.1043 292410.3445 226000.2970 298105.1440 331397.1170 244265.4903 247283.5957 396151.0549 90575.9796 122853.8525 128875.1876 77618.9250 95859.0751 125984.3406 56865.0380 98937.3143 90813.7987 115538.7471 131455.8938 125448.2300 141678.8458 89043.6301 142661.7675 168024.9103 131050.6792 195836.4499 122705.5768 3289.3605 29293.4444 45160.1624 6526.5440 37242.5873 9313.9797 4484.8144 8582.7441 2545.9013 6780.2348 13461.6511 9230.6034 8943.3164 7493.6732 11203.1084 26575.4257 41291.1920 4685.5486 38989.3306 816.3026 15210.0456 6047.6784 13424.7391 2715.7022 3734.2122 10882.7912 11884.4741 6210.9522 1572.7032 2272.4868 2100.7725 2923.5140 2801.7261 2268.0348 2410.3500 N-Acetyl-L-aspartic 156 42222.7532 18142.9692 36344.8812 13919.4885 50230.4054 19488.4197 34162.5166 37368.8926 17971.5660 7666.6154 64153.3153 36288.0651 33421.1841 39992.3109 24174.7308 47297.4192 11287.3330 57625.5001 80845.4633 29462.8151 39154.7227 79069.9324 69286.9765 17148.6346 59756.9342 41634.1204 15896.7282 97582.0207 77252.4769 56728.0269 40921.9288 4099.5678 1219.7386 7816.0931 52600.2198 6583.6957 39913.7563 61529.2780 29241.5946 35671.4661 47927.7186 61358.8499 41789.7053 62960.9624 60794.7091 1102.0323 2900.2809 16199.0399 63219.9081 10615.8856 49685.7728 41694.4729 57352.8347 37906.5965 37593.3470 28834.6123 54301.6735 42761.8789 68116.3401 N-Acetyl-L-aspartic 88 78845.0715 179074.0847 302848.4624 105645.6714 214355.2998 261559.6546 56304.1101 67363.2427 379064.4382 124485.7203 269757.1938 65525.0345 180845.2485 233791.2607 207800.3520 146874.3071 187649.7749 191913.9155 126948.4068 199080.5741 177926.8626 359443.4704 235195.0915 169429.0337 193835.6979 140355.9846 199673.4717 216979.1601 233232.6790 248599.1629 225418.5369 11760.6577 26541.1675 43690.5582 155210.6955 43969.1353 127774.4058 158116.0059 156242.3779 147378.6474 158194.3257 147195.1963 152659.0453 171917.8460 158360.6753 10793.0782 42259.5188 55417.1827 163722.4970 46103.8569 164177.2267 174611.6281 193676.8046 189240.2538 175994.3060 189585.7687 187107.2000 191188.2254 190770.7447 808.6734 403.4557 848.9910 715.3074 538.2114 803.7614 1998.7178 N-Acetylleucine 130 1096946.8720 1446548.1520 243485.2875 317307.0791 553240.9769 278734.9150 276856.8100 321041.1323 401404.1365 801035.3838 490645.5243 571436.1018 264457.2178 505919.9130 408655.0553 192169.9117 272150.5007 427146.0052 215296.9453 255893.9576 240972.6738 509154.7932 697159.9641 497196.2521 594929.7910 268135.2604 548204.3185 490654.7707 261234.7474 578528.7684 270692.8345 11198.6199 50630.6350 88332.0065 140097.0475 74917.3582 131645.3845 139268.3847 148400.5024 146868.4440 154628.6410 154816.8571 154003.1969 155997.5334 167472.8560 9477.9257 46983.4256 76293.0788 139451.5754 72538.2912 133480.1907 152637.4041 128745.4509 143521.0841 135338.1244 158624.3605 147238.0824 132836.6016 156156.8641 3200.9911 1406.5571 925.4516 716.2809 1490.0021 9680.4697 12649.3669 NAD+ 273 4991.6329 1828.2609 2205.6924 4590.3626 713.6022 3822.3238 1113.3611 8102.7506 936.4433 13048.5103 1936.9197 2663.3500 4100.1382 8629.2300 12628.4012 15036.4533 16461.9156 NAD+ 540 60983.0472 24362.5134 22707.7835 3564.1312 16953.9306 51409.1567 15850.0012 15870.9026 77615.3046 27058.7259 86091.6378 10108.3661 15462.2007 3360.6846 7164.8439 7247.5296 6926.3965 1389.1553 104493.0527 31793.2709 20123.8647 43174.6122 12866.3662 4025.2193 4990.9136 9277.7402 4541.5942 98555.9364 120108.5962 91262.6033 118410.9854 523.6029 387.7270 1531.0758 2800.1365 700.8325 2558.0925 3765.6594 2150.0944 1907.2644 2880.9474 4289.4559 2880.0318 4404.5782 2576.8401 620.6171 609.2521 1548.0921 1071.2696 926.5304 2218.6612 3736.0259 2449.1353 2866.8129 845.0336 2352.3405 1250.0376 1899.1230 1812.9934 293.4285 484.7769 365.8553 94.5960 NADH 335 513.9850 243.0200 NADH 408 3795.7605 1471.2008 1323.5223 340.8758 2074.1405 3931.3326 192.3542 944.5520 2597.9061 776.3066 1543.6293 501.4121 729.6182 683.9897 106.1089 121.6234 108.1752 187.6736 8495.2268 644.1875 486.2718 2306.3169 97.5664 100.9525 384.7644 482.4105 483.7285 8161.6081 9036.5319 5918.2321 7552.2565 503.9760 92.3391 104.2787 129.1258 422.6963 209.7252 95.4404 104.5418 212.2651 527.7016 105.1496 389.6874 203.6135 391.7565 623.8675 315.6955 204.6392 580.9178 106.8340 527.2609 196.5353 627.1152 505.8252 159.5961 191.5503 80.3663 163.2669 90.8403 117.3178 100.8690 NADP+ 134 149.3069 155.9952 151.4137 90.2340 687.8087 153.2831 324.7581 33.4629 NADP+ 408 1959.0929 2705.1037 299.5946 123.1233 205.0935 576.1266 8344.4429 63.3221 254.9227 119.2516 132.1272 787.3726 69.7564 1360.2745 635.0767 46.9952 15.8749 47.8816 82.2377 57.6779 254.9141 NADP+ 620 11651.4075 7823.5325 4232.8926 485.4523 1687.0430 2793.5502 734.5147 4853.6193 34737.5923 3751.1215 3498.8203 876.1422 3508.2233 781.5736 556.6991 993.4036 420.4490 5255.6816 1508.7084 1034.5442 3593.6740 1217.7505 365.6168 359.5020 623.2692 457.1807 6246.1202 2242.4834 1782.9894 2305.0823 768.7059 268.2337 598.7858 785.0613 330.3747 459.4822 334.1615 597.3652 418.5271 964.1442 529.1222 1321.5484 855.8962 158.4119 218.4011 560.5185 476.1418 508.0695 297.4441 87.8799 241.1895 76.8789 294.1752 177.9884 593.3577 492.3578 541.8221 882.6045 183.8342 78.8643 604.0186 474.9781 285.6659 662.8054 68.2644 NADPH 328 63.6842 342.2774 63.2074 22.8970 21.4482 60.1045 203.2342 68.3904 NADPH 408 588.5329 381.7225 799.7372 71.1772 728.7932 246.4031 427.6731 496.8291 1295.7117 622.8905 804.8303 60.1616 169.7752 123.0751 191.3222 73.5185 1859.4952 159.5052 1434.5605 278.3032 62.2369 181.4892 609.6644 617.5861 1462.2793 291.2554 1459.6612 1050.2162 410.9021 169.1837 246.8063 73.8875 67.5580 252.3865 124.1096 223.2553 181.9256 187.2786 380.1731 188.7517 128.1382 252.0493 71.9459 61.4209 124.3404 431.1303 149.7626 255.8899 480.8579 66.3676 449.1763 141.2082 197.3342 137.3295 181.7546 330.6680 112.6237 596.3987 N-Formylleucine 114 13161.0338 30866.5664 15269.9541 26813.3803 44460.5931 22756.9097 5323.5172 7076.1199 13800.3534 13397.7861 9233.9892 11765.2885 19086.7830 20886.0507 23504.3787 9696.7203 15072.2905 20380.5711 17465.1932 11231.1374 12167.2478 32046.9505 27992.0619 14054.2823 26611.5587 8930.4630 30769.1254 12376.5703 7519.0113 17365.0920 11586.0493 3317.2441 3941.2143 6907.4195 9798.0704 5502.2417 9994.7063 11090.7743 13554.1871 10224.8213 13939.7186 14978.2619 12705.7730 9908.6144 11550.8227 2026.8094 5402.2151 5314.6340 9117.4404 5162.2674 13974.1530 15350.8680 11493.4021 9868.0649 13113.6341 13193.3933 11518.1053 12494.2681 11170.8240 2130.3077 1851.8625 1154.6855 2708.8962 3783.6432 4556.3363 6132.2541 O-Acetylserine 116 314791.7404 379753.8460 93271.9103 109051.6761 142294.2142 123839.3495 107896.5944 131838.4819 373941.7956 122591.7093 81624.5370 79894.4349 105118.0413 152599.9402 161016.5698 84741.6845 116297.0066 134714.8926 75065.1587 112068.0190 118193.1270 199809.1184 214262.7077 138106.9970 136481.9915 105890.3222 180273.0686 213141.9202 136609.8226 233588.5223 143741.9885 6275.1816 25879.1998 49718.1558 128446.2813 47536.5638 123170.4297 121519.8181 122931.1228 109416.7983 138317.9893 124267.4172 123012.5633 132898.3937 141435.3510 4487.9390 26691.4985 45326.4669 114713.7807 44739.0069 144794.9215 133320.3907 135548.8780 126664.5280 127746.7400 109813.3594 131964.0992 121932.2068 137150.7247 302.2609 533.5043 1212.6525 595.2097 241.9696 1732.1772 2307.9449 Octanoic PAR 543231.4442 400133.2959 845640.1522 1123924.7810 844614.7216 1070276.4580 698678.0301 782240.8002 584870.0971 542963.2590 860886.2082 481140.0408 382453.4882 312707.0289 414205.9608 305349.4630 313942.8420 336567.7488 536249.8305 420211.2664 312464.6033 444396.5746 428422.9607 379294.8334 428776.6602 359330.4643 360004.6385 422738.0910 878975.3859 667541.7047 900529.1172 38502.0483 243844.1052 466016.0701 1088475.1700 512963.3962 1739103.1850 1257256.4900 1888233.5390 985129.1000 1817289.1820 1491463.3350 1170165.5550 1327908.4250 1151042.3210 69228.4237 221544.7628 830361.2997 1155393.0070 540028.9434 1784503.8390 1199694.6980 1771195.7760 1025250.8420 1718115.0430 1547554.8710 1151000.6840 1283110.6410 1103701.3790 600258.5949 569111.4734 609464.2605 621637.7812 626309.6675 477827.7578 476608.7155 Oleoyl-CoA (18:1) 79 360.5139 336.8652 217.6328 116.2130 583.6432 233.4423 593.1917 335.5153 332.2191 467.6141 581.4487 471.1135 117.2657 715.6266 116.5367 349.5319 355.0551 116.1038 234.4419 229.4108 474.5792 1056.7826 115.5332 118.9418 475.6872 472.0627 223.9592 337.6315 234.8206 352.2843 793.9840 117.5477 115.9485 452.0485 1028.6049 226.8138 468.9870 795.5828 1040.8653 229.0617 815.1769 119.0561 810.5525 708.6344 459.4555 341.1619 1143.9739 462.2797 335.9374 459.9123 569.8330 115.2251 115.1666 343.0935 117.9097 693.0182 112.0685 O-Phospho-L-serine 79 240.2444 O-Phospho-L-serine 97 4139.6599 3559.4647 5216.2228 4631.0769 5582.9777 10448.9678 5132.4327 3268.1427 13031.9288 2908.0389 4929.5843 3507.0452 684.6756 816.1343 3105.7139 2654.1386 4061.2450 6513.4923 1865.1551 5811.9426 3638.4533 7706.0757 2314.2281 2974.8385 2119.1135 1639.7220 3185.7979 2243.4828 1923.6728 2304.3532 2542.7156 2109.5125 1205.1085 998.9224 1238.8047 1667.3880 627.6045 581.2094 626.0268 1029.6338 1702.1814 798.0749 1814.4400 1400.1709 2330.2880 2042.1870 926.7653 753.3130 469.2474 684.7765 978.4063 1101.4754 1242.6191 1414.6394 1215.3923 1709.2867 1207.3739 1325.5542 1236.9939 751.0311 581.1396 1275.6241 2358.1718 1812.8358 868.6969 744.6389 Orotic 111 429699.2113 743589.1379 380801.6937 552994.4307 623613.9717 373626.4646 417514.2963 446800.9550 408676.0904 465995.2304 261897.6443 260102.7852 213332.1942 168640.6521 254594.3257 206119.3487 231867.5230 242845.9454 138568.0949 248869.4716 256567.9635 327861.0455 355406.8555 353618.1072 382612.1498 504121.2903 601936.7958 376411.5184 252929.9993 371981.5397 316350.6839 23058.3273 113137.6396 220655.7430 783352.1013 199650.1144 784126.9033 735255.2387 773512.5079 774833.5564 759518.4310 784279.3734 736538.7625 753102.5224 785899.5627 28841.8128 123375.6371 212900.8279 732932.5269 182888.1374 741168.0906 710771.4426 718031.1851 680362.8951 707313.9965 690181.3041 682954.8124 680731.2615 730850.6163 3495.8943 3529.8710 4409.6153 15248.1008 6030.6720 4402.9182 16317.4759 Orotic 67 7540.5158 8804.0310 7030.3879 6654.6136 8907.9971 5362.1125 4619.2084 6922.8494 7934.6258 5189.3536 3484.0406 2168.3809 4178.0644 3590.5775 4845.4595 3777.5486 4700.6946 6953.8235 3784.2903 4900.5159 4920.8848 3315.8153 4994.6823 8091.8069 8295.6046 12873.1172 11651.6054 6301.5699 6174.7256 5351.1234 3334.9799 2345.0158 1810.5124 3997.6164 10320.6027 3541.8861 10332.1381 10527.8303 10315.8461 12465.1467 8098.3539 9702.2492 5176.0728 8409.3895 14946.7715 1175.2689 2813.5936 5493.8021 12201.6896 1821.6334 11492.2679 11376.1293 9660.4335 9261.3135 12908.1913 12282.0569 9763.5121 7088.9834 10475.8324 1566.1535 586.7723 659.6795 2200.6510 1880.9971 1451.4589 3773.0327 Oxalic 61 116831.5963 114699.8385 71827.5350 116888.0845 103439.8417 96485.3779 133403.8309 154520.8842 156469.7713 71831.3657 20727.3679 126827.9017 107313.0152 94066.3455 82815.3831 91202.4870 101786.1818 107042.5110 145121.0709 96972.1603 107875.2740 129616.8017 88888.3664 107257.0624 106086.1001 139960.0243 109493.4914 149526.6430 180299.8829 117033.5140 160684.2809 281559.7893 306004.0903 137306.6710 106882.4987 273767.0252 199592.9020 81565.1679 109193.5215 118465.5722 117086.8701 164008.5589 165472.4750 128723.3690 193513.2212 253430.1218 264446.3834 243800.9844 140426.2142 225288.3969 116455.5230 199522.8326 73074.6073 107847.6884 94417.7436 88660.0803 72815.7039 140781.1291 138327.3640 70871.8670 232574.0390 210157.9498 288310.8569 265925.7283 126977.3330 176888.5130 Oxaloacetic 87 345950.6891 615234.5675 33101.0669 15440.0364 8223.9290 34421.7641 5801.1922 15704.4176 29443.4775 21206.1081 5193.9125 6610.9466 8675.1891 5222.4019 10814.7874 8761.5734 6807.8479 3954.7061 11244.3463 7109.9822 6664.1245 7520.9232 9168.9036 5149.7054 12431.6651 6678.5467 9546.5022 8401.6915 12910.7819 2985.7288 8108.5075 10326.1172 7283.1291 4437.9986 14085.6135 5131.4362 22619.2343 16319.3118 11130.7008 19985.2334 12328.1917 12553.0474 13117.2050 7203.6782 24396.6429 5505.4982 4180.4358 18064.3216 23602.6805 5764.5512 15615.2259 14326.0261 4166.6849 24314.1410 6947.1206 10022.4903 18186.2981 16433.6728 18833.7839 2976.3542 5328.6590 4125.9310 8094.3145 7032.3041 4381.5433 2707.5518 Palmitic PAR 24991044.6200 23953233.5100 23405188.8600 31092533.5200 25629716.5500 18370286.8400 18663954.0500 17085933.4600 26984496.7000 17476918.3700 14372993.8300 23739254.2500 8983699.3090 5852954.6410 6666230.1680 7692379.0610 6679391.3480 6857138.8430 6784651.0460 8568750.6750 7812727.0010 13398967.8400 13956926.4200 7863632.4690 10262751.9500 8093453.2260 7586373.3450 7910557.1430 10617772.9300 9433465.2540 11332520.1700 317746.5853 2848721.7100 4071418.5820 7960712.7130 3276782.8210 7503407.4760 7485050.5330 7503164.4740 7378488.3360 7159048.4970 7411453.7420 7122035.3750 7328727.4420 7707997.7540 683211.3834 2496546.3930 3548041.6430 7979096.8540 3164369.6460 7666000.6720 6988650.9020 6927956.4990 7337977.7040 7228436.2390 7298178.5350 7029757.9340 7397192.7810 7522545.4800 342556.8719 285238.5458 282348.2778 362958.0078 429848.3754 459863.7641 549099.7321 Palmitoleic PAR 5170526.4980 11067600.2000 5816198.4500 8597202.6340 7289112.0160 4034631.2570 4036770.0630 4449749.5080 7155453.1100 4623085.4610 4245456.3550 7353994.1140 3098780.7340 1112701.6650 1595221.6000 2052190.0700 1476931.7420 1668206.1510 1952941.7290 1683668.5290 1729388.3870 3216335.2440 4525027.2320 2382673.2560 3356768.4280 2545314.7410 1329051.1890 2185281.5080 2554443.0460 2514825.5580 2633319.6920 65344.9268 281285.5437 484278.8765 1034604.6200 399874.8463 999809.6641 1032538.7620 1039493.3520 1000305.6130 950051.5157 987655.2699 889469.7212 935565.5599 1046159.7870 65993.6160 276029.0403 406596.1194 957900.1784 377373.9167 988059.8332 964364.3772 883986.8601 1013242.5780 943419.8001 986119.9938 933305.5097 959441.1164 1000420.8260 47450.7563 53408.0172 46116.0392 56827.5350 63726.9299 19168.2133 39653.4792 Palmitoleyl-CoA (16:1) 79 117.7031 117.9449 116.4717 117.2769 232.1732 231.6634 115.7094 347.0216 117.0253 576.6447 235.9543 349.6193 119.2833 120.0518 120.9015 119.2098 116.3747 327.8547 450.9987 348.0128 117.1687 230.4117 672.3999 450.2140 222.3023 229.1351 117.0034 1495.6484 473.6531 343.6688 682.7119 1376.9729 1599.5917 228.3093 340.5284 572.3603 110.2655 109.6579 469.6763 115.8364 232.2201 588.8028 230.8071 232.3604 461.2727 1259.8245 681.7722 225.6526 538.2827 110.6861 116.1508 Palmitoyl-CoA (16:0) 79 118.3174 232.1079 115.3028 116.4055 930.2689 235.7969 116.7838 232.3382 460.8080 225.0265 118.0250 345.7559 118.4664 349.1542 355.0035 438.4976 116.3563 238.9892 239.4669 118.2627 119.5129 357.5823 357.7359 339.4080 350.7287 117.2480 115.5722 109.3120 449.1141 341.8741 341.5320 351.2678 583.1370 688.4588 705.8331 342.4623 683.3588 459.9300 351.1610 228.2849 222.0437 228.6928 692.5067 115.9752 684.3827 476.1003 1611.9903 338.6078 1270.1568 790.9282 343.9087 682.6128 1139.9058 231.5340 219.4665 215.0650 118.2942 Pemetrexed 297 385.5379 390.0450 380.9522 386.2946 369.4863 814.6517 327.0569 702.4528 342.5779 393.7146 812.1475 351.2944 693.3535 508.5954 403.2742 1488.6024 1046.1037 1540.3788 1152.3202 322.3549 401.5578 367.3410 401.5796 991.0225 1156.3312 639.4429 1231.7584 695.8919 341.3649 Pemetrexed 321 Penicillin G 289 1032.2548 512.0788 498.9733 1979.9688 1530.8663 4241.4788 3002.6660 990.0992 1533.4188 1420.1596 2502.5503 1995.3174 1495.3069 2037.6165 1438.6358 3954.1124 1025.9528 1023.8095 511.2081 1029.3106 497.9752 507.7702 983.0114 506.0488 1481.3729 1994.2635 493.7429 961.8850 2473.0395 4395.3081 2012.0418 4394.5316 4939.8954 2915.4039 5269.2590 5419.7878 2916.2849 2395.0331 4361.2074 5875.0266 2907.3395 1485.4931 1437.4299 1487.3508 3911.5699 2444.9777 980.7361 4015.1329 4404.9901 9296.1856 5893.5641 4399.5195 1345.6579 4939.5568 3932.9880 3411.8291 977.5715 2436.3799 4939.1453 4505.0955 PEP 79 468436.9079 318071.3097 237551.8738 24108.6947 101064.8610 177633.0002 75782.6298 136336.0080 1416368.1650 202491.4863 267774.1745 50845.1876 38253.9091 36148.2398 25603.6851 23583.8090 21937.3946 26019.3190 442731.7741 116136.6228 96243.6420 365629.1779 38093.0247 24686.0193 23111.9929 37255.0020 34998.4938 681373.3645 623158.3527 710711.0275 599786.9993 4975.2364 8930.3972 12528.4226 35947.6345 16038.9124 32708.0199 37121.2912 39413.6048 38437.4556 34873.6937 38280.0817 36132.9755 37191.0788 33993.3204 2322.3543 6660.1563 14916.5282 32782.1940 16209.2975 33615.1942 34429.2572 32968.6063 32949.8564 34086.7871 34487.2124 34227.4483 32928.9570 38917.3736 512.5726 1113.3304 1797.8929 9236.0356 2659.2108 563.5189 5075.5720 Phenol Red 195 4543227.2830 5531985.3290 Phenol Red 93 630.6374 316.5496 624.4136 674.5061 324.2302 340.5959 575.8501 879.1440 1216.2231 332.1685 920.9708 331.8730 337.8781 684.9823 285.4537 678.2187 2551.1459 1455.0094 299.3201 336.1582 311.2557 313.2028 603.7707 662.0803 308.5415 329.7034 329.2014 332.5427 1145.3701 648.5544 1007.3279 333.1896 569.1912 658.0621 5373055.5070 6354252.8620 Phenylalanine 147 5272266.7650 4185990.7640 3759840.2430 4158358.3780 4638744.3530 3173998.7830 2795598.0960 3082420.5520 2944988.6400 4376514.0880 2827035.8370 3389478.1410 2906535.4560 3507686.1960 3146035.4690 2746379.9310 3142692.3440 3562606.9700 2980200.5770 2987703.3780 3052516.3340 4043130.6620 4172105.8410 3780095.9240 3882964.9480 2805719.4650 3683255.3340 3161586.9050 1967958.4790 3307704.9340 2149155.6120 69857.1330 347897.9713 622198.8142 1991895.1210 569911.9013 1805384.5690 1757869.2660 1869862.4360 1921671.9280 1964831.8940 2004128.9220 1771046.8470 1908832.2220 2046261.9170 67552.4594 347684.7809 570247.9343 1885625.0050 569956.5253 1882128.5940 1857549.0140 1886525.6780 1857734.2290 1595922.4490 1791694.7700 1800421.3520 1830114.3700 2050494.7560 1187.3743 1724.5537 487.3141 202.5922 1068.9538 12592382.1400 13291461.4900 Phenylalanine 72 1930031.8400 1509297.7110 1446068.3060 1597878.4250 1677077.5980 1284867.5430 1129528.4550 1099036.6670 1077192.5380 1624425.0370 982693.4967 1206222.5690 1031152.7150 1269741.4720 1313805.0720 1098757.0520 1162450.2350 1442239.2500 1065723.9550 1073482.0590 1083816.2840 1494669.8040 1657836.9800 1409331.1530 1596850.6320 1097690.9690 1521232.1470 1184740.1060 781856.6817 1354793.0320 782978.9649 20608.1122 102912.0748 211850.2690 766452.8206 194272.1271 765137.8569 744348.3974 742586.1973 806445.7455 729530.2145 782196.7799 736112.2266 792820.9764 832884.0631 4776.5125 90070.1778 221966.5439 721880.2088 181971.2393 719129.3892 771654.1149 743304.0351 742688.1083 721309.5410 722019.8428 727188.6482 769287.5826 760404.1539 5168884.2920 5401429.4950 Phenyllactic 147 121015.1596 62897.6948 31286.2059 35617.8428 55501.3039 30581.8262 59917.7707 46513.1153 32069.4530 47895.1163 16976.4880 29999.4665 62777.7809 32317.4385 57020.5391 47791.8934 111590.3565 122408.3356 56102.4515 65929.3493 37589.3680 66068.1811 60172.6203 50490.7641 81344.2894 44355.2415 98181.0648 62450.6240 66105.9027 61259.5710 68851.0486 3462.7350 11099.5341 21494.3280 31240.0488 18373.0121 20350.2757 30970.4398 37044.5726 33328.8509 37105.6240 31829.5458 34244.3804 28095.2997 32930.8568 4393.0913 12143.4260 23019.3143 31694.8679 20444.1197 33109.3954 30248.0237 14160.6099 21314.6151 32948.6598 37968.2492 35229.1464 27168.8348 39305.0199 15082.0938 21556.9831 9516.5631 25350.2296 22951.3152 9077.2146 4527.1275 Phosphocreatine 79 977527.1011 334631.7659 84308.3157 36958.7531 98721.7579 121091.2001 222021.5895 383851.9949 77376.9817 530717.1884 316228.8148 69562.1796 37260.7954 43854.7272 42513.7011 47650.7039 54550.7643 57053.5224 20965.4645 63149.5122 88319.4367 56851.6852 75913.1479 74268.3505 69401.9437 107307.1897 76087.2448 54114.6084 44992.5372 49467.9172 45937.5517 8260.8065 29843.6856 51008.4420 167275.1813 51305.5087 165229.0380 178925.5666 178670.3049 192863.1148 171644.9495 177305.9993 176110.7691 168626.3454 188595.6111 10087.0451 36474.9998 64376.7045 177086.2513 56198.4245 184658.4305 183046.5585 165446.5285 171729.4956 166439.4791 186562.5312 188892.1775 177301.1066 191855.3146 1126.9105 887.1965 978.5014 483.8690 744.8726 303.5085 1233.0544 Propionic PAR 556389.6871 548153.5329 328213.4524 319108.9647 365949.1597 442303.8187 269714.8168 326409.5398 366103.5877 381727.5437 303015.8318 334241.0803 434660.6988 421855.7358 614572.6142 480843.3589 734696.1336 494844.0804 27942.0524 91751.9159 1504281.0560 117424.0070 1265905.4560 1250645.1410 1229714.7210 1202747.1850 1450002.2110 1832353.1960 1323409.7660 1898971.1570 1729635.6610 14919.0207 62597.3753 133034.7262 1438678.8660 65273.3527 1270450.9930 1344797.6160 1461259.5580 1258350.3790 1851351.2650 1432325.4030 1456381.2360 1930799.4310 1668953.6930 8783.1397 28631.7719 87206.2464 Propionyl-CoA 408 65.7535 155.9216 459.4138 259.8953 199.2809 157.6662 64.2534 188.9157 352.4375 68.1810 196.7302 131.3687 329.2719 152.6056 84.8573 320.8570 233.1372 671.5226 84.0107 256.8647 1375.5630 326.3930 324.1130 382.6185 258.9152 343.1876 249.6651 257.6922 126.6601 117.4348 148.4764 172.3623 70.4973 120.4541 69.6595 195.7701 128.0191 66.6433 158.0778 207.1889 65.6572 188.4974 64.5320 317.5049 68.6739 252.4339 65.3935 126.3492 82.1342 158.7078 77.1743 62.0629 267.0393 64.9459 64.6957 151.5470 368.3937 Pyroglutamic 82 254133.2770 87081.6190 76761.7662 107048.1899 123562.1925 104694.7102 27505.2871 48586.0817 1487819.6600 76778.8415 50534.4100 34595.7328 31050.2258 33282.2481 34804.8198 29001.0702 33875.8595 33270.8394 52933.2749 41656.5163 59018.0208 127196.8879 44860.4274 30712.3628 25956.7809 23858.1949 40764.7510 55640.2881 54548.4769 62664.8447 60714.1474 2631.4842 5880.5304 8009.9883 22828.8899 10625.5956 24528.0152 25652.2309 22280.9548 28309.9018 24873.9630 25705.7890 26831.9763 172083.0965 37162.6657 2430.3181 10155.7649 7808.2218 26054.1193 15919.8096 24052.4136 23181.5668 26709.8511 24866.0346 20044.4265 28693.0099 22166.9666 185346.0022 37340.8825 2527.5091 1052.9015 1139.3536 2369.1876 2473.6286 1594314.2460 1779820.7690 Pyruvic 32 112100.1523 75649.2196 53942.3356 50746.7130 95007.5657 73408.0714 179437.3209 243266.9584 52339.0622 174100.1352 53803.4224 23165.9325 63790.0810 58720.2348 73546.8858 49884.8213 68315.2183 79747.9243 65292.3685 60838.7412 60589.4538 75907.9962 75023.4390 93270.4533 86878.8871 54716.3652 110322.9287 89207.9258 59330.1417 91933.0702 57282.9526 5649.1915 13043.0824 35365.4481 222840.0296 27812.3688 341351.9587 241696.4644 310603.4833 336264.0677 193604.1987 260994.3486 228248.4959 231122.6366 302323.6817 3471.8348 15049.7525 26187.5571 326588.2403 21721.8595 289570.4729 208970.4546 313677.6866 344465.2925 239135.7419 212485.7858 186470.3491 246182.7158 344015.1024 3409.3846 7374.5176 3821.6763 10337.8141 7955.3026 1535445.5050 1567694.7340 Riboflavin 243 131.5028 389.7845 130.4061 128.9509 517.2390 255.9255 128.9126 259.9263 127.2493 130.4763 130.7551 648.8088 391.5517 130.0859 261.0028 380.1790 131.4127 128.3675 260.3064 126.2538 261.8918 127.7982 523.9305 119.4243 775.2702 1485.8698 381.1418 128.4863 259.9777 500.4887 249.3239 263.8205 129.5047 397.3006 250.7660 515.5120 377.0978 514.4117 268.1892 128.4052 129.8364 259.9135 248.0935 256.0460 384.1331 2378.7595 1501.3883 S-2-hydroxyisocaproic 113 2034.6621 1019.6356 1432.1433 578.8295 963.1858 1033.7531 1477.2596 1164.9133 989.5434 1375.8086 384.6258 90.5899 834.1422 881.0577 141.6161 550.3734 176.4554 214.5095 482.2016 135.8745 240.7854 437.1278 114.5152 277.9865 1056.9708 222.2734 359.5381 158.0701 184.6071 557.3828 309.4189 125.7867 S-2-hydroxyisocaproic 85 207333.5260 138675.2654 65747.7334 85676.4365 69246.2855 59223.0900 77539.2036 69153.4595 45428.5216 74385.8555 35295.2063 43425.2883 41607.7986 32262.3527 49817.4106 39526.3798 56721.4684 42808.1620 32112.5249 36053.3571 30927.7561 40263.1733 40596.9734 44320.9214 40673.3901 45649.3045 53404.0683 53586.2321 48377.9803 62391.5644 55038.6343 3110.5228 16306.2322 26320.3985 34800.8754 19704.9533 35605.8614 41854.6997 37974.0575 34148.2890 36463.8945 37229.2594 39945.6628 41047.8563 40488.1806 3628.9426 13653.6124 23637.1403 38610.8398 20524.3452 36811.1392 35007.1789 37760.5395 32185.6002 37991.6735 41500.4738 33382.6426 36399.0227 36875.0990 2583.5935 3618.7371 4891.3995 3515.5747 2487.3647 5724.1188 7390.3692 Saccharin 42 1595.1195 4054.2302 9051.5418 3746.1233 3646.3263 4433.9935 5532.3970 720.9607 2918.7389 2967.0926 10215.1443 7414.7009 5955.7281 6518.7153 12679.2636 2559.4472 6547.6083 3990.3543 7951.3810 4449.4091 4366.9863 3660.9604 4523.5444 4781.7392 2709.5320 1761.4960 3399.6430 7312.3416 3997.7672 6288.3256 8181.4496 9949.3119 1361.1697 1545.2951 8191.6086 1779.0096 1742.5319 8530.8295 2041.7440 3133.9788 5483.2152 8943.4792 2912.9018 3433.5423 5130.3477 5908.8244 3281.7833 6287.7994 4976.9438 4413.0206 2713.9012 2713.8300 3264.5632 5601.6300 9076.3716 1408.0513 6144.2599 4872.7861 4695.4512 5280.8765 1734.9201 8362.9658 9779.2303 8202.1281 1925.1921 Sorbitol 71 65067.7757 91436.9511 88338.5044 87364.2375 178823.8490 76054.5708 44556.6647 49506.8527 42083.2907 55857.6126 49141.5530 37518.0603 100684.6288 120296.8111 126122.9882 83798.1091 177975.5682 132619.8191 191956.1542 104135.0119 78331.4251 302403.2710 138495.3888 93305.5679 186688.9679 78930.6192 130908.0593 203667.1697 201874.4846 239829.8329 215976.9071 20256.8464 84065.0533 138158.4857 253645.0649 101480.2529 241253.4133 238450.7667 183902.1599 240070.7036 240428.9234 253403.3671 172599.9857 233732.4943 245665.7270 20163.1972 83191.9359 134484.0190 235507.0748 131800.1491 232280.8943 217514.9552 231741.8671 218897.7095 220545.7965 247989.1486 224576.2370 230940.0321 246146.0240 1428.6935 2718.4816 1656.8781 5222.0245 7819.1682 205773.6159 271709.0387 Stearic PAR 1032626.3220 651096.2266 780983.1399 856950.8611 1390458.5230 689128.5934 697463.7286 537189.8186 925944.0913 630912.9000 446113.4942 654104.0842 752798.3397 288619.7843 476713.8426 389001.2221 552940.4745 520563.2930 588241.3671 569671.9334 467246.0354 913309.7699 783591.4621 541068.7716 424053.4158 521276.8787 452491.0680 477475.7797 586515.6416 591431.0279 625452.6486 43192.6624 178407.4489 241835.3795 313006.5203 183241.3416 296083.4015 304329.7895 304200.1212 281908.8636 258757.8406 293543.7007 268948.7120 298617.0169 359623.1292 35711.9046 138081.3975 209535.0977 340329.8959 185711.5367 297182.3073 284133.8508 259259.1642 305548.6301 290285.4004 299553.3976 294288.1108 290702.0060 322166.2624 29890.8445 26970.3890 23404.8921 24739.2106 38720.4019 71994.1050 44364.7555 Succinic 73 860418.6898 726349.0832 10296183.1400 12106687.3200 26340277.0300 11294816.8500 286951.0727 653981.1726 2015436.3020 1317903.3270 861861.1862 938342.2076 11003021.7900 12999100.7400 17383954.1300 4493807.6940 7807908.9430 12876668.8500 9131073.9710 4994587.4960 4782783.1320 18619990.7900 22388981.8400 8576197.1780 16466560.3800 1895428.6190 19267642.8800 10420079.7300 6735447.1770 11904226.3000 6933231.2400 159705.0125 755330.6217 1412274.8860 5781881.9040 1347244.4880 5569658.3480 5565529.4960 5382034.8880 5476008.4970 5491849.2830 5376384.2800 5708767.7460 5489251.0550 5760928.2670 234243.4725 813374.8775 1418153.3510 5391135.0400 1353326.7750 5268651.5120 5329614.6950 5529613.1170 5505603.0630 5250456.5760 5301250.4790 5383493.4720 5410787.1100 5972858.4530 20554.8368 7550.4509 35882.9077 79211.7949 36328.2019 56920.8035 100771.1386 Succinic 99 121286.3650 90234.5982 1287385.6540 1568985.5050 3434834.2830 1389804.6100 32962.3090 82405.0791 238440.6786 160092.4944 117796.1939 118964.4600 1389384.3850 1634435.2000 2160452.2330 572009.5186 973923.5437 1632474.7580 1100928.9800 628960.3399 567261.8173 2309270.2160 2942886.4130 1089692.4010 2084255.8570 243276.1204 2454742.6100 1314643.8900 877246.0739 1504296.2640 888296.3198 15641.6756 90600.6254 174873.7901 743435.0064 183506.3550 735478.7689 714898.6883 724701.2956 687512.0105 685792.7457 692229.9016 717097.1373 696583.6905 732195.3087 41712.6860 93264.7465 191719.2596 656419.9447 148292.1826 706123.7714 675886.1538 720502.9988 688467.0512 651857.9534 693526.0755 709770.5988 676891.8932 760514.7331 3608.4226 6082.6431 7660.8180 11728.3708 18615.2521 17068.0514 7843.2939 Succinyl-CoA 408 91.6940 91.6699 359.2697 279.0700 389.1636 273.4989 459.9428 1055.0907 622.9768 452.5628 84.7266 176.9066 103.9760 178.6719 182.8528 92.1192 91.6645 356.0466 90.9603 88.0668 181.2629 197.2537 311.7232 88.7385 354.8419 84.1006 197.8168 268.2526 178.5489 195.8111 179.5117 359.7669 175.5461 178.7216 91.7174 90.2420 89.2375 262.4493 97.6409 90.3738 390.7249 177.5685 90.4652 264.2759 86.7204 88.9740 76.4413 173.9355 86.4221 Sucrose 89 15375.1423 12703.5573 34483.5192 13615.3664 7610.7044 22763.7548 14225.2165 12382.5971 52826.2735 32234.2102 17445.1909 6096.7597 10865.8926 18485.2925 30900.9096 7336.2101 12746.1672 13593.0794 272977.5066 23708.8178 21530.3088 166530.7082 24670.5268 22343.7453 15952.5036 19290.3368 40767.4680 274563.2123 37050.0164 295175.7150 46652.6302 3528.1430 15915.1005 19074.6641 20031.0397 24740.4773 39837.7043 90512.9375 104728.2958 164881.3185 24429.4671 35445.0837 42729.8901 41528.6484 40381.0519 32879.6579 53305.8352 28075.9657 34441.2182 35037.0961 45484.8267 76921.5161 115647.3521 156963.4095 38301.3291 24779.4950 43829.1763 25932.4803 45860.5428 17958.7870 44592.2598 14191.1916 6717.1929 19442.5808 4857.4103 2565.1285 Sunset Yellow 2- 171 456.9605 3133.6068 1609.4795 336.2854 1145.2233 1256.0953 2496.8935 2606.4800 2290.9451 1613.3991 341.3937 903.4734 578.7976 580.3926 697.8256 115.3434 465.0517 436.5105 1727.2845 4608.0280 2083.9951 1271.3070 233.9579 227.0692 274.3452 453.6066 2074.4914 795.9643 442.2740 2117.7727 334.3523 113.9416 332.8699 1142.9904 553.9088 1495.8661 2025.3132 907.4317 1522.2979 556.6562 553.5051 887.2694 115.8219 468.2555 443.6217 339.1297 1375.2486 782.7596 343.4948 1326.3019 2094.7361 859.7188 470.3718 665.7044 770.4807 780.8434 2133.6976 326.8976 678.0968 630.0694 325.8232 1417.2749 562.4097 1007.9981 Tartrazine 2- 211 2218.0653 2214.4933 661.7480 1155.1197 148.3290 299.1078 239.2148 584.2288 2587.1797 3231.2756 2391.4470 74.6819 152.2115 85.9689 95.0235 118.4601 155.6512 145.5019 404.5996 131.1612 224.8685 151.9676 98.9697 371.5696 111.0894 147.3621 118.0384 443.4641 196.0351 188.9692 383.6646 64.6403 117.7200 43.7633 160.9631 87.9757 97.3944 86.1924 81.3430 45.6876 64.8397 219.2736 121.6263 95.6666 15.9646 91.0383 164.1798 164.2382 155.3550 132.7766 89.8613 128.2933 77.6421 155.6313 45.3931 33.7805 92.6029 60.7880 30.1126 2359.3567 121.2837 147.4721 180.1312 97.5234 6935.3014 64.1892 Taurine 80 18221915.7000 31883468.3600 30016926.0400 10554512.9100 27147659.2100 27094070.8700 8610884.4240 13657107.9300 45952020.6400 27818848.1800 7397878.4290 7733155.5350 11732709.3000 12059824.8100 10931889.5300 11834450.2500 10803528.6900 10077500.9200 21118055.3400 19892722.6500 19151188.9200 39988494.1700 19970189.4800 14333767.6100 11674147.5000 11633032.8000 14317351.1000 43550709.7100 11023587.7700 49961690.9600 11404717.1100 1843645.5250 4111658.6820 6059778.3850 16890494.1800 5686369.2010 16889332.1000 17359480.4400 16478899.0000 17624272.3200 16668873.2800 17277586.7800 17159661.2300 17245972.4400 17240036.5600 1243496.2190 3882142.4880 6226206.4550 16402076.7600 5829292.6100 17632897.3700 16512537.0900 18053264.4700 17550814.5200 18160160.9800 17104858.7300 17311955.1300 17665781.3400 17522849.5000 2934.2052 3768.9392 12546.0052 16161.9014 8672.9013 25694.8564 31494.2353 Trehalose 59 31330.3701 13175.3154 4234.2842 14171.6298 5028.0190 9788.2769 6934.4308 13785.8686 5509.2477 5655.9858 23098.4833 7463.4872 15067.0265 3573.0971 17412.7467 9829.4033 2627.1970 10783.9811 115169.9110 9547.2550 10924.0482 42993.4484 13315.8745 7391.8281 12780.4510 9191.8189 21681.7208 105042.6951 33908.4375 139819.3661 32051.3928 30798.0339 19465.9593 24144.1167 8336.5615 32990.2387 20491.3517 17278.7616 15543.4674 3212.0743 16513.9169 11752.0204 22265.6394 41240.8690 15353.1848 33452.7960 18244.1677 15441.3940 23342.6262 4903.9259 10356.7995 13433.5235 27399.8280 17429.2913 16730.1331 30114.0380 49796.6240 14907.9713 22880.0011 23818.7414 9735.0327 14133.1734 15575.3641 13879.1064 45490.8558 58530.1867 UDP 111 5636.6663 8977.2610 3496.2228 547.6815 315.2714 2749.3133 1927.5438 3284.0489 12934.3248 2750.6614 1254.8102 1111.0797 4451.8677 2603.2074 1577.5085 3146.8929 1481.4000 2111.6243 2543.1619 3401.3556 2715.8464 3111.8816 3068.9907 1867.9976 1494.2907 971.0840 1695.0934 3130.2234 1265.2312 5452.8087 1146.1777 548.6225 1233.5771 2024.1535 6003.6292 2142.1432 7166.8026 9138.3862 6891.6614 9180.2203 5002.7768 6801.1598 6617.5433 9988.1894 9455.6107 856.3711 1305.1570 1141.4326 6872.2486 1264.0479 7458.7479 6893.8118 8664.4190 9294.4544 6339.3630 7839.5242 7539.0797 7536.8569 10349.0200 70.7633 856.0040 391.9926 589.7256 269.2655 264.0488 294.0835 UDP 79 63632.5286 70238.4136 26217.1413 3323.5561 5771.8424 16219.4377 10799.7859 61554.3849 89111.7154 20173.0671 735.6734 10576.4999 42486.7473 36569.5363 20961.0406 9147.4477 13244.2955 4595.2599 28999.6353 26509.4257 21345.4508 21604.1387 21530.9090 11331.4946 4938.7750 7736.8450 12778.2759 39604.0771 1106.8179 40087.2726 1427.2131 6973.0202 24287.0383 18573.9815 87982.0859 30320.4586 81903.4627 93504.4311 94668.7632 94530.1764 89371.6258 94272.5896 78479.3347 97719.3201 91029.0981 8608.4978 5184.9605 11809.2017 86278.3540 25417.0688 77058.7359 70441.0568 79332.9817 90131.5375 77523.5567 88779.7423 88763.6625 88545.6354 96319.9054 2859.3214 3866.8438 9828.4444 3164.5851 2226.5413 2894.8177 5724.5814 UDP-glucose 273 11769.8611 7860.5384 7098.2515 556.4610 5011.1373 7268.3583 4526.8669 8225.6519 33981.2216 2774.8891 463.1130 2104.6562 4771.8509 2716.4191 3562.2444 185.8512 1644.3440 862.1683 18752.3022 6320.1869 4289.8319 17566.8863 3097.7455 1093.0086 365.6883 4575.8068 2526.6357 15128.0963 1956.8331 17316.5082 643.9767 557.7165 582.0703 1771.3458 3647.5693 1879.4659 3078.3210 3806.9316 4518.4986 6312.5591 3753.7181 2238.4483 5446.8135 5281.9027 5484.4687 473.1158 115.7078 4306.7960 1318.2190 5698.4250 5926.8532 3573.6731 3693.8460 4707.6232 4611.3595 4823.0571 3964.4009 5666.0588 93.7091 UDP-glucose 323 223385.9964 106750.7264 76969.7360 13523.3521 87980.6379 85915.7945 55487.9220 192341.3570 468374.4899 45694.5104 2889.8410 29717.2525 102132.1573 42311.3926 31938.7405 10051.9610 17730.4462 8237.7694 284639.4743 80294.1351 75305.4135 225435.5684 55218.6406 18863.2559 17546.0946 60382.0590 33547.5649 248234.1085 7143.6188 278058.3449 8815.7825 5292.4883 12939.7822 25979.1668 69404.5229 26990.1771 69038.4194 75465.4344 74218.8661 63840.9834 62648.2782 69757.1445 68170.9468 65423.7510 71503.7608 3118.9848 14981.1127 25609.6656 74420.9707 20600.9874 65654.1877 64575.0490 65711.3100 69893.4380 67291.7396 67272.9249 67422.2012 63928.2266 76028.9629 284.5379 189.6843 186.0169 500.4315 90.5810 281.4451 185.1506 UDP-N-acetyl-D-glucosamine 79 95477.9122 20152.0697 57836.8183 9745.1512 79424.6353 58103.1202 27436.5494 27373.7162 66731.4441 53485.6906 38646.7897 16255.5804 15152.3984 8113.2221 8673.5889 5503.1143 8916.1344 5486.9142 131387.2647 35016.9082 44084.9738 128657.9629 20943.0834 8765.8039 2617.3345 14142.8957 11709.2432 139333.0598 82945.3082 158445.7025 85214.2066 2489.3047 6962.0904 13140.1302 25379.1797 9627.5541 31882.4540 29114.9757 26648.5589 24168.6076 25786.5707 24256.6845 29953.9865 33098.4416 27547.2036 1506.4707 9390.4299 11220.9852 28958.6318 7456.4043 25383.2574 29329.9661 30097.9185 25790.9200 31821.7310 27275.1109 36599.6910 32727.9808 27439.6561 723.0620 1917.3103 2095.1078 821.8814 1898.9109 207.8728 775.2990 Uric 124 18265489.3500 12825538.8600 19174934.4600 20244487.6000 22210131.5000 18944308.3000 10883201.8000 10288856.8000 11769911.6700 18926595.7100 12348166.8100 11359224.1000 18700523.5700 22232276.0000 23261831.7800 13485744.4700 14752376.7300 18477949.9900 15260087.1800 12510015.4800 11955435.3900 20210337.5600 22739204.6900 17345543.7300 24543180.8100 10838064.8200 21684709.2500 14874090.1000 8672291.7040 15473383.8900 8932624.3130 481167.7043 2698652.0760 4506868.5530 9915337.7630 4394903.1400 9705596.9390 9531034.0060 10028685.7000 10175390.5700 9584915.7360 10329691.4700 9754087.5800 10933236.4600 10808379.8900 590072.2783 2562978.7010 4577471.2730 9728936.3620 4405260.7620 9553332.1310 9608722.1750 9931395.8140 9854946.7580 9632580.3620 9736199.3060 9686788.6860 8983581.2840 10154604.4900 1051.3284 746.1700 2825.1780 965.3289 951.2054 1702.8393 1418.4269 Uric 96 6830908.0950 4447889.7210 7354075.6200 7639632.9360 8108682.1830 6677337.4240 4108946.9260 4009309.3270 4164325.4780 6977739.8080 4618734.8830 4702494.3480 7226784.8820 8115174.5830 8879842.8880 5116117.7130 5537504.2360 7406932.1310 5692436.0150 5093461.6860 5060575.8760 7724197.8540 8496032.8200 6443295.7010 9242812.2730 3904940.6290 8501899.3350 5675170.7460 3193590.3880 5622514.5930 3255120.6070 171294.1756 1052808.4470 1673324.0100 3639746.0590 1682035.1180 3606686.8970 3685403.2010 3621390.2420 3716304.5640 3585209.9170 4010141.5950 3462177.0170 3966292.6710 3823320.7950 208601.6104 932261.6917 1706999.4640 3609232.7240 1679575.9750 3511819.1390 3533037.1620 3535102.5110 3653943.0680 3366905.2530 3638186.3390 3721567.3310 3527564.6610 3878058.9510 Uridine 111 412152.0138 739840.9318 4794793.6270 4031442.4310 6801141.6970 5458682.9940 430366.0136 748193.6501 1549534.3470 2126986.2430 1471675.8740 1105581.7230 3957199.4370 3774141.6360 4485143.1280 1985817.6480 2485979.4860 3210758.7570 4560786.5530 1969817.3720 1774850.4010 6732447.3040 5753715.3880 2742458.2300 4880370.0280 798134.3235 6515877.4020 4838816.2760 3774092.0430 5534884.0860 3941238.1740 105215.2003 534368.5498 910922.2953 2143093.9890 730727.1950 1974482.6490 1913007.7450 1929514.9630 2051876.1750 1876569.3830 1938867.8190 1891549.6820 1898959.5390 2016962.5090 118988.3101 498354.1850 788772.9205 1928124.3620 689246.1505 2001872.4610 1876460.7270 1863024.4640 1888732.0190 1914043.0740 1965041.8550 1860266.4720 1922306.0450 2034878.8800 1414.4669 777.5912 203.0643 296.7076 414.1137 814.1057 512.2441 UTP 79 6427.3370 5690.6937 6656.9358 8406.7163 6669.9523 16143.2285 22686.0974 15313.5333 8503.9949 1237.0588 12015.3928 32662.2919 20565.2782 14744.9358 13202.1585 24742.6655 11703.3998 4913.5756 27296.6719 24771.2618 8311.9341 38164.7498 13084.2799 6441.7030 8443.9885 14782.4798 17570.8673 962.1257 12544.9166 1936.6767 1495.3925 4772.0866 14010.2004 44109.5325 20168.1622 42829.7318 46579.2092 52003.5316 36208.3862 44614.4075 41121.5471 46284.9836 26626.1389 50311.0666 3377.0838 8458.7356 12805.4176 42525.6876 11930.6966 44956.7588 43418.0031 54613.2012 49901.3284 42486.3008 50262.9686 49286.9546 42951.8090 49479.7846 1359.6408 1658.9440 1339.5405 2962.3579 2464.5707 1038.4796 2680.3681 Valeric PAR 402957.3326 335268.9251 285770.3451 241599.7591 331107.1201 593793.4475 226755.1149 186302.9025 285344.0669 265275.3984 433419.4095 225404.9185 138649.2641 175369.9477 164739.2017 118540.0591 113458.5780 116346.0515 194450.2018 136072.2058 153108.6397 217617.6291 157434.3421 187684.3699 130173.1449 155965.7094 156375.1833 229663.8490 306972.6378 264195.8244 288909.4934 27311.1250 142773.4715 235505.9473 400062.4030 195433.5828 293319.2618 295202.5497 383278.4298 297936.4278 308881.2459 297191.5424 285866.9155 319321.8909 267190.7182 23048.9458 137314.9573 269287.8795 333094.6578 148770.7158 348076.4911 313820.7822 353931.9406 289515.7201 268290.0488 356542.8127 288124.1741 329157.8979 259158.9643 130075.2736 126296.5921 175553.5397 214033.1951 172413.3879 361149.4348 380264.6931 Xanthine 108 6705371.8530 10315.3432 15056613.1000 14164033.7500 18763045.3200 16716212.8400 8590.2494 10289.1926 8938237.5280 15079.8466 977160.3399 6165.8358 9075530.2340 8472500.8790 10121636.1000 6093660.0340 5996847.1280 6597484.4760 10182746.7300 6163650.5690 5159156.5260 13518765.3800 9029357.5690 4051580.8400 9177439.7960 3178441.5970 8296408.7570 9741877.1290 9456503.8880 10630165.7300 10027097.0200 288812.6600 1275760.1640 2310982.4740 5688057.4000 2123755.0050 5403657.1910 5244778.1280 5305417.9400 5390235.8290 5369791.7080 5376473.2040 5323053.3210 5267177.8780 5435972.0550 304454.9154 1326365.7630 2210852.0860 5167538.3390 2025790.7970 5092991.7940 5120109.3860 5074110.0060 5185970.1790 5117579.1280 5159910.6900 5118167.0790 5087764.1080 5441850.1250 1495.7681 2717.5300 1521.4668 2790.4723 2092.4016 3005.0905 2414.0327 Xanthosine 151 145070.2331 201557.4475 1122125.2260 1712873.2320 5379252.0710 1582734.7520 38721.5647 59040.8518 253540.6384 589403.4719 151212.6491 124886.3627 3728167.1440 2726106.4980 5084293.6530 694652.2944 1181305.6540 1919856.1040 3220835.5160 633600.5822 423670.7160 4471683.4150 3717472.6860 451670.3839 3251380.2460 109498.6244 2013641.6010 1352482.7070 845659.7144 1533065.5650 896253.4737 23098.4916 143553.2030 245856.2527 3755.2441 230014.1788 1321.7119 4931.3209 18806.1212 818.4719 3173.7647 4895.3808 3199.6593 5663.7578 1627.0460 29530.2881 131301.2191 245426.6420 16558.7460 207153.3863 3338.1038 5071.5822 3585.3222 2122.3604 3981.0702 608.3640 7833.6309 307.6358 666.6726 518.1719 407.9038 194.7454 430.9752 714.6083 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2-Hydroxybutyric 17 11266 C05984 2.5 2-Hydroxybutyric 57 11266 C05984 2.53 3-Hydroxybutyric 17 441 C01089 2.88 3-Hydroxybutyric 59 441 C01089 2.88 3-Hydroxyisobutyric 73 87 C01188 3.18 3PGA 97 439183 C00197 8.21 Acetic PAR 176 C00033 3.37 Acetic PAR ATTN 176 C00033 3.37 Acetyl-CoA 408 444493 C00024 5.54 Acetyl-CoA 461 444493 C00024 5.55 Acetyl-CoA 79 444493 C00024 5.54 alpha-Cyclodextrin 101 444913 D08846 7.18 alpha-Cyclodextrin 161 444913 D08846 7.44 AMP 193 6083 C00020 5.86 AMP 79 6083 C00020 5.86 Ascorbic 157 54670067 C00072 7.04 Ascorbic 79 54670067 C00072 6.98 Asparagine 113 6267 C00152 6.66 Aspartic 115 5960 C0004 6.56 Aspartic 88 5960 C0004 6.55 Benzoic 77 243 C00180 1.74 Butyric PAR 264 C00246 2.63 Butyryl-CoA 408 122283 C00136 4.71 Butyryl-CoA 79 122283 C00136 4.79 C75 209 4248455 1.4 CDP 6132 C00112 8.08 Cellobiose 161 10712 C00185 6.99 Cholic 343 221493 C00695 1.58 cis-Aconitic 111 643757 C00417 8.17 cis-Aconitic 85 643757 C00417 8.18 Citraconic 85 643798 C02226 2.86 Citric 87 311 C00158 8.79 Citric/Isocitric 111 311 C00158 8.85 Citric/Isocitric 173 311 C00158 8.98 Citrulline 131 9750 C00327 7.02 Coenzyme A 408 87642 C00010 6.32 Coenzyme A 79 87642 C00010 6.3 Cystine 120 67678 C00491 7.19 Cystine 74 67678 C00491 7.18 [D3] Acetic PAR 176 C00033 3.36 Deoxyuridine 111 13712 C00526 2.82 dGDP 79 135398595 C00361 7.04 DHAP 79 668 C00111 6.84 DHAP 97 668 C00111 6.84 EDTA 273 6049 C00284 6.32 Ethanolamine phosphate 63 1015 C00346 7.46 Ethanolamine phosphate 79 1015 C00346 7.47 Ethyl sulfate 80 6004 2.69 Ethyl sulfate 97 6004 2.49 FAD 517 643975 C00016 4.62 FAD 79 643975 C00016 4.63 FAICAR 79 166760 C04734 7.67 Fasnall 178 16230362 1.92 fMet 128 439750 C03145 1.75 Folic 311 135398658 C00504 7.55 Formic PAR 284 C00058 3.57 Formyl-CoA 408 3082032 C00798 6.28 Formyl-CoA 79 3082032 C00798 5.86 Fructose-1,6-bisphosphate 177 10267 C05378 Fructose-1,6-bisphosphate 97 10267 C05378 7.02 Fructose 89 439163 C00095 5.51 Fumaric 71 444972 C00122 7.32 Glucono-1,5-lactone 129 7027 C00198 5.5 Glucose 1-phosphate 151 65533 C00103 7.39 Glucose 1-phosphate 79 65533 C00103 7.33 Glucose 59 5793 C00031 6.15 Glucose 6-phosphate 139 5958 C00092 7.84 Glucose 6-phosphate 97 5958 C00092 7.84 Glucose 71 5793 C00031 6.16 Glucose 89 5793 C00031 6.15 Glutamic 102 33032 C00025 6.28 Glutamic 128 33032 C00025 6.29 Glycerol 1-phosphate 79 6.08 Glycerol 2-phosphate 79 2526 C02979 6.31 Glycerol 3-phosphate 79 439162 C00093 6.65 Glyoxylic 45 760 C00048 3.07 GMP 79 135398631 C00144 7.65 GSSG 179 65359 C00127 8.08 GSSG 306 65359 C00127 8.08 HEPES 107 23831 3.96 HEPES 80 23831 4.1 Hippuric 134 464 C01586 1.7 HMG-CoA 408 445127 C00356 7.34 HMG-CoA 426 445127 C00356 7.22 Homocysteic 80 177491 C16511 7.28 IMP 79 135398640 C00130 5.86 Indole-3-carboxylic 116 69867 C19837 2.96 Isocitric 117 1198 C00311 8.99 Isocitric 73 1198 C00311 8.99 Itaconic 41 811 C00490 6.87 Itaconic 85 811 C00490 6.81 Ketoglutaric 101 51 C00026 6.97 Ketoglutaric 57 51 C00026 6.96 Lactic 71 612 C01432 3.1 Lactic 87 612 C01432 3.1 Lauroyl-CoA 408 165436 C01832 2.62 Lipoic 137 6112 C16241 1.7 Lipoic 171 6112 C16241 1.69 Maleic 27 444266 C01384 Maleic 71 444266 C01384 3.26 Malic 115 222656 C00149 7.32 Malic 71 222656 C00149 7.32 Malonic 59 867 C00383 6.8 Malonyl-CoA 408 644066 C00083 7.83 Malonyl-CoA 426 644066 C00083 7.83 Mannitol 89 6251 C00392 5.79 Mannose 59 18950 C00159 6.07 Mannose 95 18950 C00159 6.07 Methylcrotonyl-CoA 408 6443760 C03345 6.2 Methylcrotonyl-CoA 79 6443760 C03345 6.27 Methylmalonic 55 487 C02170 6.09 Methylmalonic 73 487 C02170 6.09 Mevalonate pyrophosphate 79 439418 C01143 7.58 myo-Inositol 161 892 C00137 7.57 Myristic PAR 11005 C06424 1.36 Myristoyl-CoA 408 11966124 C02593 2.64 N-Acetylcysteine 120 12035 C06809 2.71 N-Acetylcysteine 84 12035 C06809 2.55 N-Acetylglycine 74 10972 3.41 N-Acetyl-L-aspartic 156 65065 C01042 6.48 N-Acetyl-L-aspartic 88 65065 C01042 6.44 N-Acetylleucine 130 70912 C02710 1.66 NAD+ 273 5892 C00006 6.04 NAD+ 540 5892 C00006 6.02 NADH 335 439153 C00004 5.84 NADH 408 439153 C00004 5.84 NADP+ 134 5886 C00006 7.93 NADP+ 408 5886 C00006 7.9 NADP+ 620 5886 C00006 7.87 NADPH 328 5884 C00005 8.25 NADPH 408 5884 C00005 8.2 N-Formylleucine 114 9880216 1.69 O-Acetylserine 116 99478 C00979 3.8 Octanoic PAR 379 C06423 1.48 Oleoyl-CoA (18:1) 79 5497111 C00510 2.65 O-Phospho-L-serine 79 68841 C01005 7.59 O-Phospho-L-serine 97 68841 C01005 7.72 Orotic 111 967 C00295 3.59 Orotic 67 967 C00295 3.58 Oxalic 61 971 C00209 8.37 Oxaloacetic 87 970 C00036 7.82 Palmitic PAR 985 C00249 1.38 Palmitoleic PAR 445638 C08362 1.36 Palmitoleyl-CoA (16:1) 79 25244394 C21072 2.67 Palmitoyl-CoA (16:0) 79 644109 C00154 2.52 Pemetrexed 297 135410875 D07472 5.84 Pemetrexed 321 135410875 D07472 Penicillin G 289 5904 C05551 2.65 PEP 79 1005 C00074 8.43 Phenol Red 195 4766 C12600 1.69 Phenol Red 93 4766 C12600 1.71 Phenylalanine 147 6140 C00079 3.74 Phenylalanine 72 6140 C00079 3.74 Phenyllactic 147 643327 C05607 1.69 Phosphocreatine 79 9548602 C02305 6.84 Propionic PAR 1032 C00163 3.1 Propionyl-CoA 408 92753 C00100 5.24 Pyroglutamic 82 7405 C01879 3.57 Pyruvic 32 1060 C00022 2.87 Riboflavin 243 493570 C00255 2.96 S-2-hydroxyisocaproic 113 83697 C03264 1.73 S-2-hydroxyisocaproic 85 83697 C03264 1.67 Saccharin 42 5143 C12283 1.55 Sorbitol 71 5780 C00794 5.79 Stearic PAR 5281 C01530 1.44 Succinic 73 1110 C00042 6.74 Succinic 99 1110 C00042 6.74 Succinyl-CoA 408 92133 C00091 7.54 Sucrose 89 5988 C00089 6.69 Sunset Yellow 2- 171 17730 2.91 Tartrazine 2- 211 164825 C07574 9.76 Taurine 80 1123 C00245 6.39 Trehalose 59 7427 C01083 7.02 UDP 111 6031 C00015 7.76 UDP 79 6031 C00015 7.77 UDP-glucose 273 8629 C00029 7.49 UDP-glucose 323 8629 C00029 7.49 UDP-N-acetyl-D-glucosamine 79 445675 C00043 6.77 Uric 124 1175 C00366 5.1 Uric 96 1175 C00366 5.09 Uridine 111 6029 C00299 3.66 UTP 79 6133 C00075 8.61 Valeric PAR 7991 C00803 1.72 Xanthine 108 1188 C00385 4.32 Xanthosine 151 64959 C01762 4.93 METABOLITES_END #END