#METABOLOMICS WORKBENCH dmukha_20240821_161537 DATATRACK_ID:5136 STUDY_ID:ST003427 ANALYSIS_ID:AN005627 PROJECT_ID:PR001941
VERSION                          	1
CREATED_ON                       	08-24-2024
#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 O’Connor, Katherine Pniewski, Fabrizio
PR:CONTRIBUTORS                  	Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug
#STUDY
ST:STUDY_TITLE                   	Intracellular and medium metabolomics of BT-474 cells treated with
ST:STUDY_TITLE                   	dimethylmalonate
ST:STUDY_SUMMARY                 	BT-474 human breast cancer cells were treated with various concentrations of
ST:STUDY_SUMMARY                 	dimethylmalonate (DMM) for 24 h.
ST:INSTITUTE                     	Wistar Institute
ST:DEPARTMENT                    	Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer
ST:DEPARTMENT                    	Center
ST:LABORATORY                    	Schug's Lab
ST:LAST_NAME                     	Mukha
ST:FIRST_NAME                    	Dzmitry
ST:ADDRESS                       	3601 Spruce St, Philadelphia, PA 19104, USA
ST:EMAIL                         	dmukha@wistar.org
ST:PHONE                         	+12154956903
ST:SUBMIT_DATE                   	2024-08-21
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	60
SU:GENDER                        	Female
SU:CELL_STRAIN_DETAILS           	BT-474, breast cancer cell line
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	06 BT-474 DMM 0.1 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	13 BT-474 DMM 0.1 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	20 BT-474 DMM 0.1 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	27 BT-474 DMM 0.1 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	07 BT-474 DMM 0.5 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	14 BT-474 DMM 0.5 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	21 BT-474 DMM 0.5 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	28 BT-474 DMM 0.5 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	10 BT-474 DMM 10 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	17 BT-474 DMM 10 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	24 BT-474 DMM 10 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	08 BT-474 DMM 1 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	15 BT-474 DMM 1 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	22 BT-474 DMM 1 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	29 BT-474 DMM 1 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	11 BT-474 DMM 20 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	18 BT-474 DMM 20 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	25 BT-474 DMM 20 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	09 BT-474 DMM 5 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	16 BT-474 DMM 5 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	23 BT-474 DMM 5 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	05 BT-474 DMM 0 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	12 BT-474 DMM 0 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	19 BT-474 DMM 0 mM cells	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	26 BT-474 DMM 0 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	36 BT-474 DMM 0.1 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	45 BT-474 DMM 0.1 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.1 mM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	37 BT-474 DMM 0.5 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	46 BT-474 DMM 0.5 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0.5 mM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	32 BT-474 DMM 10 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	41 BT-474 DMM 10 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	50 BT-474 DMM 10 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 10 mM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	38 BT-474 DMM 1 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	47 BT-474 DMM 1 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 1 mM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	33 BT-474 DMM 20 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	42 BT-474 DMM 20 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	51 BT-474 DMM 20 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 20 mM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	34 BT-474 DMM 40 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 40 mM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	43 BT-474 DMM 40 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 40 mM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	52 BT-474 DMM 40 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 40 mM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	31 BT-474 DMM 5 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	40 BT-474 DMM 5 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	49 BT-474 DMM 5 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 5 mM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	35 BT-474 DMM 0 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	44 BT-474 DMM 0 mM med	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-BT-474 DMM 0 mM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	04 Blank	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Blank.mzML
SUBJECT_SAMPLE_FACTORS           	-	54 Blank	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Blank (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	30 Bottle medium	Sample source:NA | Sample Type:Medium | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Bottle medium.mzML
SUBJECT_SAMPLE_FACTORS           	-	39 Bottle medium	Sample source:NA | Sample Type:Medium | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Bottle medium (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	48 Bottle medium	Sample source:NA | Sample Type:Medium | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-Bottle medium (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	01 DMEM/F12 no adds	Sample source:NA | Sample Type:QC | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-DMEM_F12 no adds.mzML
SUBJECT_SAMPLE_FACTORS           	-	53 DMEM/F12 no adds	Sample source:NA | Sample Type:QC | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-DMEM_F12 no adds (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	02 DMM 50	Sample source:NA | Sample Type:Standard | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-DMM 50.mzML
SUBJECT_SAMPLE_FACTORS           	-	03 DMM 1000	Sample source:NA | Sample Type:Standard | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=20230301 Dima BT-474 DMM.wiff; RAW_FILE_NAME(Raw File Name 1)=20230301 Dima BT-474 DMM-DMM 1000.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	For intracellular metabolite samples, the medium was aspirated, and cells were
CO:COLLECTION_SUMMARY            	washed with PBS volume matching the volume of the medium. Metabolites were
CO:COLLECTION_SUMMARY            	extracted with ice-cold 80% methanol. The volume of the solvent was 500 µl per
CO:COLLECTION_SUMMARY            	6-cm Petri dish (scaled according to the ratio of surface areas for other cell
CO:COLLECTION_SUMMARY            	containers). After adding the methanol solution, cells were scraped from the
CO:COLLECTION_SUMMARY            	plates, and all the content was transferred to Eppendorf tubes.
CO:COLLECTION_PROTOCOL_FILENAME  	DM_metabolomics_samples.txt
CO:SAMPLE_TYPE                   	Breast cancer cells
CO:COLLECTION_METHOD             	80% methanol extraction
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	1.5 ml plastic centrifuge tubes
CO:STORAGE_VIALS                 	1.5 ml plastic centrifuge tubes
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated
TR:TREATMENT_SUMMARY             	with various concentrations of dimethylmalonate (DMM) for 24 h.
TR:TREATMENT_COMPOUND            	Dimethylmalonate (DMM)
TR:TREATMENT_VEHICLE             	DMSO
TR:CELL_GROWTH_CONTAINER         	6-cm Petri dishes
TR:CELL_MEDIA                    	RPMI-1640
TR:CELL_ENVIR_COND               	37C, 5% CO2
TR:CELL_PCT_CONFLUENCE           	~70%
TR:CELL_MEDIA_LASTCHANGED        	24 h before collection
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Intracellular metabolites were extracted with ice-cold 80% methanol, and medium
SP:SAMPLEPREP_SUMMARY            	samples were extracted with 100% methanol. The samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	18,000 g 4C for 20 min. After transferring the supernatant to new tubes,
SP:SAMPLEPREP_SUMMARY            	centrifugation was repeated with the same parameters.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	DM_metabolomics_samples.txt
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACTION_METHOD             	80% methanol
SP:EXTRACT_ENRICHMENT            	None
SP:EXTRACT_CLEANUP               	None
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	None
SP:SAMPLE_DERIVATIZATION         	None
SP:SAMPLE_SPIKING                	None
SP:SUBCELLULAR_LOCATION          	Intracellular metabolites and medium metabolites
#CHROMATOGRAPHY
CH:INSTRUMENT_NAME               	Shimadzu 20AD
CH:COLUMN_NAME                   	Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um)
CH:COLUMN_PRESSURE               	900-3000 psi
CH:COLUMN_TEMPERATURE            	40
CH:FLOW_GRADIENT                 	0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min,
CH:FLOW_GRADIENT                 	80% B
CH:FLOW_RATE                     	0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1
CH:FLOW_RATE                     	min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min
CH:INJECTION_TEMPERATURE         	4
CH:SAMPLE_INJECTION              	1-5 ul
CH:SOLVENT_A                     	100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate
CH:SOLVENT_B                     	100% Acetonitrile
CH:CHROMATOGRAPHY_TYPE           	HILIC
#ANALYSIS
AN:LABORATORY_NAME               	Schug's Lab
AN:ANALYSIS_TYPE                 	MS
AN:ACQUISITION_DATE              	03/01/2023
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	06 BT-474 DMM 0.1 mM cells	13 BT-474 DMM 0.1 mM cells	20 BT-474 DMM 0.1 mM cells	27 BT-474 DMM 0.1 mM med	07 BT-474 DMM 0.5 mM cells	14 BT-474 DMM 0.5 mM cells	21 BT-474 DMM 0.5 mM cells	28 BT-474 DMM 0.5 mM med	10 BT-474 DMM 10 mM cells	17 BT-474 DMM 10 mM cells	24 BT-474 DMM 10 mM cells	08 BT-474 DMM 1 mM cells	15 BT-474 DMM 1 mM cells	22 BT-474 DMM 1 mM cells	29 BT-474 DMM 1 mM med	11 BT-474 DMM 20 mM cells	18 BT-474 DMM 20 mM cells	25 BT-474 DMM 20 mM cells	09 BT-474 DMM 5 mM cells	16 BT-474 DMM 5 mM cells	23 BT-474 DMM 5 mM cells	05 BT-474 DMM 0 mM cells	12 BT-474 DMM 0 mM cells	19 BT-474 DMM 0 mM cells	26 BT-474 DMM 0 mM med	36 BT-474 DMM 0.1 mM med	45 BT-474 DMM 0.1 mM med	37 BT-474 DMM 0.5 mM med	46 BT-474 DMM 0.5 mM med	32 BT-474 DMM 10 mM med	41 BT-474 DMM 10 mM med	50 BT-474 DMM 10 mM med	38 BT-474 DMM 1 mM med	47 BT-474 DMM 1 mM med	33 BT-474 DMM 20 mM med	42 BT-474 DMM 20 mM med	51 BT-474 DMM 20 mM med	34 BT-474 DMM 40 mM med	43 BT-474 DMM 40 mM med	52 BT-474 DMM 40 mM med	31 BT-474 DMM 5 mM med	40 BT-474 DMM 5 mM med	49 BT-474 DMM 5 mM med	35 BT-474 DMM 0 mM med	44 BT-474 DMM 0 mM med	04 Blank	54 Blank	30 Bottle medium	39 Bottle medium	48 Bottle medium	01 DMEM/F12 no adds	53 DMEM/F12 no adds	02 DMM 50	03 DMM 1000
Factors	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control	Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	Sample source:NA | Sample Type:Medium | Drug Treatment:Control	Sample source:NA | Sample Type:Medium | Drug Treatment:Control	Sample source:NA | Sample Type:Medium | Drug Treatment:Control	Sample source:NA | Sample Type:QC | Drug Treatment:NA	Sample source:NA | Sample Type:QC | Drug Treatment:NA	Sample source:NA | Sample Type:Standard | Drug Treatment:NA	Sample source:NA | Sample Type:Standard | Drug Treatment:NA	
aCD 101					509.2037					175.3502																																152.0327				145.0753								
aCD 161	367.5228	177.0009	381.6068	499.0681	520.5725	1014.9165	190.3801	165.0644	181.2243	346.4232		539.4805			497.4941	176.7110	163.5536	170.2057	192.6960		553.6764		337.3809	204.3530	155.2342			300.2706	156.3773	278.5496	153.0567	296.3494	297.5305	569.9255	161.1758	318.3328	161.2343	299.1550	297.6040			152.5325	152.4573	295.4152	148.9484	145.2179	137.6467	1423.6054	326.3639	289.3875	282.4224	302.9352		165.4034
Acetic PAR	4462947.9470	3273984.0110	4592700.6340	1386756.9560	4783527.3280	4768329.7060	5064457.7250	1187101.7860	197298.0349	8065053.0090	5818354.5260	486639.7034	6422164.5130	5477564.8860	985729.9237	341372.6744	7701419.6090	3074206.9230	5417910.9130	6259001.7610	6196940.8680	5337889.0530	4097534.8080	4394814.9930	1498604.4580	1314734.3080	954760.0569	1056220.8890	1424766.2440	865922.3192	1623164.6890	1933430.4340	1301555.3010	892263.0542	2505329.1440	1740611.6130	2681509.6880	4098989.4080	3609311.6860	2923148.2800	825273.8658	632560.3338	787184.7396	1022548.3510	929386.1067	7238890.8820	763441.9562	1222701.9570	577358.3945	523255.4646	2594919.4920	3189020.7530	1974592.0780	1283042.2120
Acetyl-CoA 303	8463368.1540	8368616.3410	8556180.9890	1674.3616	8496773.6120	8663472.0500	10384580.7200	1293.8182	6829356.0340	5414154.4830	4969274.3760	8297990.0610	9337886.1260	8430795.0440	947.3348	5497988.4460	4428914.8460	5061641.2860	8025189.4180	8336701.6740	7584302.2160	7187263.6470	8695175.5900	8430528.1340	3226.1787	545.4253	238.6507	340.2943	546.7231	553.9418	219.5294	288.0807	515.7039	343.9239	962.5435	223.8902	154.5327	672.5695	89.7239	177.7294	462.6247	157.9293	231.9495	818.0817	389.2469	259.1220	141.7060	494.2610	149.2621	162.3092	1072.2879	238.5223	646.7701	660.8131
Acetyl-CoA 408	2338215.4190	2290325.3010	2212404.4900	153.6891	2340773.4680	2348833.3850	2762774.9050	553.9361	1661508.9140	1310291.6080	1353864.5260	2186775.7070	2444910.4330	2364654.5230		1345346.2500	1025342.8450	1166811.1240	2155274.9480	2235548.9620	1859718.9640	2381705.9850	2137283.3550	2197041.4990	1119.9119	75.9134	86.0394		79.9563	320.7384	172.4294		146.4315	310.2734	89.0277	242.6989	255.1378		89.5897	90.2804		157.9481	143.6243	75.6350	233.2585		79.3525	74.4515		86.4208	74.7599	79.3635	148.8436	75.1818
Acetyl-CoA 428	1095544.2190	1162781.2870	1141409.2960		1201857.9040	1260090.5350	1360457.6670	160.1327	947882.4576	756937.2582	711898.4333	1144186.3210	1286797.0370	1180007.0140	230.3489	807757.3132	614138.4585	730764.4692	1132198.5360	1251598.8630	1054329.3360	1038428.6540	1262557.7740	1177762.4710	316.1764				77.6607	267.4080			176.8752		159.6331	82.6503		73.6123						150.6555										
Acetyl-CoA 461	1708424.7590	1738364.3390	1638311.0520	394.7543	1687882.7070	1728237.6320	2050929.8210	80.8183	1211976.4280	962376.1519	1017081.4590	1670832.1920	1846296.9310	1689075.0860	156.6061	983608.3997	785408.9832	874932.1611	1547610.7900	1731611.6120	1416351.9270	1763520.1100	1653154.4900	1672226.4340	584.7232	157.0899	241.0408	79.4903		159.9934	87.7687	85.6073		77.3218	78.3800	312.4439	79.6410	315.9453	77.7913	158.3854	78.7820	74.8965	81.4895	267.7439	319.5074	151.5914		672.0988	145.1431	81.7212		87.2201	285.0693	197.7738
Acetyl-CoA 79	5914964.0940	5671415.8220	5699582.0620	1276.7075	5680093.9990	6124073.8620	7109284.6680	1194.6429	4370032.0870	3218522.2400	3433107.0940	5957269.5580	6373995.9230	6040107.8850	1576.8540	3495592.3370	2564063.6790	2968584.1630	5437981.4620	6129091.2770	4615864.2490	6112047.7870	5727274.6780	5590156.4810	3430.8782	1517.4372	1453.8133	1238.6362	480.3132	1200.9402	1354.5009	1363.6377	1222.3212	1067.6396	946.0527	907.5451	1066.1638	1766.5465	1502.3188	3240.9354	1282.5831	1493.2982	1070.7069	1560.8525	791.2822	981.5685	592.5529	1885.7394	851.4021	653.2935	632.4623	2427.8039	1470.3257	999.2260
Acyl-L-carnitine (18:2) 85																																																						
Adenosylcobalamin 147	13688.4163	8635.2047	17019.3295	137.6174	12265.3891	13493.3896	10505.4519	281.5024	5017.8639	8800.6551	8073.7026	11466.7814	17211.7577	10494.1892	331.9672	2445.0579	1494.7026	2916.8356	12534.8644	9545.8762	10683.6924	6757.2512	6572.4733	14251.2387	144.6711	636.0188	180.6013	61.6582	73.0607	207.2084	221.5526	138.0322	128.0172	483.6449	227.1121	163.5798	214.2040	335.3166	155.8013	270.7435	189.2305	182.1265	131.3088	105.1800	309.1987	162.9335	60.7201	148.2572	353.8706	210.1973	148.5526	344.7182	134.1676	200.0672
Adenosylcobalamin 341	1097.4227	786.9487	558.1053		766.4523	1445.8164	1167.3730		822.5607	448.9325	635.5437	665.7176	1025.2466	1576.4697		157.8583	137.8828	217.6441	347.7492	717.3792	735.0524	577.1916	1006.5386	345.2726																														
Alanine NEG PAR	78638082.0400	74900127.1700	79054446.9000	4165372.7140	80613474.3400	77435854.2800	82887829.2900	4039580.2450	67049600.4700	53831397.3900	56389658.2000	72797717.3600	79855785.0700	76310829.5600	3581633.7380	68196145.1100	63173752.6500	60731659.8500	75593875.8100	77190860.9500	70468022.0900	79347336.8700	83087441.1000	79413669.3400	4036190.1650	4174534.2270	4079621.5650	2535070.4600	3737814.3490	2951381.6260	2406210.9830	2289307.3020	3810954.6790	3781448.6880	2523026.5920	2548696.9890	2272177.0420	3492990.5270	3478840.7680	3550882.5360	3689696.5710	3385734.6380	2947480.7090	4403722.6630	4193003.4260	6436.1087	16752.2907	276264.6726	239241.1714	230923.5037	1123298.1360	1034299.4450	40181.3788	21658.3262
Alanine PARENT POS	144499370.7000	149585345.6000	149954365.9000	37584706.8400	149754358.0000	147680594.9000	149190140.1000	36180935.8800	138289825.3000	111347539.1000	127106687.6000	146464710.5000	144748830.3000	143385936.6000	32999825.2600	128212757.8000	121161389.1000	123028542.6000	146559234.5000	146477787.4000	138433440.7000	147382059.4000	152432715.2000	148794860.9000	37785929.9000	39119199.9800	37981802.4700	29611774.3900	35977911.8900	27468996.7700	21309892.2400	18521027.2300	34753383.8800	34975586.4500	20076923.5000	19923507.1600	18313523.3600	26117413.0800	25298054.2500	26074913.9800	35374753.3200	32933120.0700	27919466.3500	39434391.4900	40087463.8600	161609.2288	292208.9795	1142509.9460	959411.6422	905484.8554	8686796.4640	8979367.7050	504359.4186	360461.5812
Arginine 131	73707594.8900	72741237.7900	75331313.7100	75509434.8500	72376444.0500	67268750.3700	81951923.1100	75041134.5600	70458392.5000	106580355.1000	65852942.0200	58079784.9600	62013721.7400	57893091.5100	75959567.5200	202395661.1000	172160559.2000	211481269.3000	59216249.5900	63186358.0100	63097895.8000	67639064.4800	66657524.3100	70387771.8600	79026673.1100	73903018.8100	74387596.4600	45988642.2600	71784194.7600	82037790.7700	78062146.4400	82478012.4700	74632647.3400	75855786.5600	83316464.0900	82466037.5000	71762441.0700	83864100.8400	83352626.3400	84703859.2300	76798951.7100	73953375.2000	77785958.8800	76132124.2000	73203087.8900	33640.6393	155009.9173	92292368.0000	87875521.8100	87738991.6800	59359014.8700	58434435.8600	97861.7743	50022.7511
Arginine 156	4711551.2900	4627839.4690	4781606.6850	4818119.7120	4605608.6640	4231952.1140	5282037.8360	4798747.6850	4497459.9030	7098244.9990	4156486.4710	3609986.0630	3904794.5320	3617008.4260	4855806.5590	16302014.8700	12770684.0700	17011381.8300	3720825.7330	3967187.3510	3979942.2820	4273010.5000	4183373.1390	4462516.4480	5082688.5500	4709530.4930	4735520.5130	2849085.2520	4576646.4610	5247752.4760	4952038.1240	5269306.8350	4701307.3260	4856283.0150	5364119.5440	5296000.0110	4557053.9410	5437192.3790	5354291.8740	5507929.9330	4925989.8420	4712933.3720	4937420.0280	4824283.4080	4631607.4170	2833.5671	12967.2174	6064184.2650	5632817.0440	5702673.6010	3741568.8640	3631006.3490	6245.9590	3888.2818
Ascorbic acid 157	504533.7889	478473.1904	508103.8387	16882.7613	583748.2397	555096.5335	530179.2976	15791.2741	451866.2950	334117.2042	355960.9719	489830.7339	547978.9380	543577.5428	25374.7265	301141.2416	329089.8386	338238.8689	524733.5950	566885.1753	418859.5975	480085.7576	516419.7423	533425.4187	55511.6650	34286.0662	17400.5782	22746.8244	13907.1057	8908.2750	10085.8028	6522.3516	16571.5430	19393.3718	6587.3603	13524.1520	9835.7146	11898.2225	7899.8246	10492.1005	13897.0671	4111.0584	9855.6632	18318.3120	38141.9631	8560.3091	14155.1244	10176.9558	13571.1736	13680.4902	71754.1616	51544.6301	64325.6566	48894.3484
Ascorbic acid 79				25803.2012		9145.5024		5530.0547							8330.8529		5330.8264					4663.6783			19599.2678	8644.9597	10789.4056	17875.2821	2308.0136	10010.2000	13465.1345	6630.9892	5597.4491	5030.0422	7732.5532	2597.4672	2237.7471	7004.9076	11137.1101	10473.2800	3851.2444	3383.2603	9235.8982	19536.9208	5100.3966	4972.2003	6586.7861	9192.2073	8998.6170	4907.7317	8129.6354	6120.3264	39518.6917	29413.4413
Asparagine 113	36623393.4000	36379570.8600	39252700.7500	8336393.7080	40622340.2700	39689211.0600	40191297.9000	8471469.0720	36324423.8700	31565500.2800	31413332.5100	39859014.4500	42674894.4100	34387721.4700	8253967.2020	42277963.6400	25730786.4500	46919653.7900	42671350.7300	40383426.8000	39502488.9900	41122271.1600	40397832.1500	39932426.6900	8391490.9960	8365446.1780	8240805.7220	5860866.8610	7990637.2890	9537846.1460	9861300.2810	9809419.0680	8016833.0880	8437229.1930	10189927.5600	9932012.5050	8743412.8920	10726094.4000	10289019.5800	10381481.2700	8841569.3500	8887557.7170	9599756.9540	8619693.7040	8169331.4510	3082.3470	1423.6952	12306176.5300	11730535.0800	11868691.1800	2035743.5200	1884305.0830	5994.4739	4017.2144
Asparagine 87	32969752.0000	33423873.7900	36630061.0300	11954568.4900	35685199.1600	36138818.7300	37117903.6100	11547616.4600	32802470.8300	30794834.7100	28643338.7800	36363534.7300	38602599.8000	31710986.0600	11785748.5100	38898585.3800	24873266.3600	43099727.4300	38722499.2700	37480238.6600	35983299.4400	35219768.9600	36961680.7800	35625180.7800	12258909.3200	11902876.9500	11577403.7300	8271545.7450	11091544.8800	12923379.1900	13172914.4800	12302363.4700	12040562.3600	11600800.9500	13151032.0200	12915399.0900	11506795.2000	13467660.7300	14263860.5800	13339911.8800	11395662.3100	11985753.5900	11958735.4100	12404479.3100	11734236.6600	3766.8111	12691.6219	14290488.8800	13720140.6000	13848176.5800	1833988.4670	1874335.2900	17367.9274	8279.4544
Aspartic 115	25612770.0000	24403328.7200	24414369.6400	9189930.9000	24159658.0200	25624834.3500	29055921.6700	9364321.2950	16440625.3000	10347003.4900	12348902.2700	27181785.2400	28418430.6300	29033998.7900	9261144.3210	9476682.6380	7677779.2230	11270010.3600	23343068.9700	24139926.6000	15657925.0100	27086268.3400	24976202.8400	24132960.8100	9825728.7650	9283731.5910	8687943.6770	5827953.2790	8751255.2360	9354630.8090	9329690.8070	9156482.7330	8745525.2280	9281268.3230	9864852.2080	10237046.4900	7989087.4560	9980568.3570	9938961.9480	10160259.4600	9353835.9130	9075298.3480	9173685.8530	9248916.1230	8458143.6940	2032.6210	435.3772	10321902.0900	9644228.7060	9633052.9130	3548978.4620	3606870.0540	20616.2239	7152.9688
Aspartic 88	86285870.1700	83467931.2600	84270478.4300	37586552.1400	81671036.9700	86207715.3800	97892289.1400	37050924.0400	56687816.3900	36015469.0700	46297742.6700	90288899.2400	94448236.1300	95206463.0900	35483042.6100	32008556.6600	29411343.0900	35766385.8600	78913907.4200	79607010.8600	55623100.0700	91042125.5500	85411748.9700	82289180.7200	40343908.4800	35767437.8000	34045414.7600	24967052.5900	34084193.7800	37985531.8800	36692809.9300	37239915.6700	35083362.2700	35545039.2600	40442998.4100	39078972.0700	34430043.4300	40128724.5300	36307262.7400	40361875.6800	37284490.9800	36205489.6200	38509712.7500	36416523.2300	34645677.8500	3518.7745	4995.7232	41587861.8500	37046815.1100	36952547.0300	15140711.6400	14737470.2500	82366.4113	24123.9601
Biotin 227	14105217.6200	14078969.3900	14642074.7700	5911564.3160	13085059.4400	13345088.8100	14352516.3500	5868030.5550	7471980.2850	11683612.5200	8755115.0490	11696162.6700	11403491.1400	11959751.7100	5712148.3620	9546708.9630	5683321.8860	12565403.2900	9342931.9250	9741990.5530	7551171.8740	15492227.4800	15585696.2300	16703667.5000	5813774.3290	5574237.7670	5340457.3950	3486353.9700	5305462.9850	5856830.2140	5219571.3210	5343494.6800	5604993.2220	5727206.8700	5558462.6850	5284732.5450	4816911.7610	5751074.4750	5651439.7510	5720660.3620	5966363.3270	5613249.6850	5382282.2750	5370681.6710	5422835.8670	25252.1730	27610.9515	6765157.7570	6421957.2730	6427908.4380	165713.6920	160449.0950	11457.7930	6189.5205
Butyric PAR	11474695.5500	9727702.4680	9867978.3750	1958658.2250	9872794.7040	9372090.1280	9657253.9260	1894767.1090	5587972.8220	2194481.1720	5020368.4970	8050482.9790	8764578.7530	8546946.7150	1588942.0520	768866.1143	498892.6792	1178786.3980	7178631.4360	7258008.1130	6066979.6580	11057973.4200	11096358.7300	10823705.2300	2051887.2520	1941901.0700	1850385.7830	1291753.5450	1840737.7990	169002.3776	195908.8239	247524.1145	1847741.4600	1707407.8800	209942.0151	223739.1976	153344.5963	72875.7134	86609.0433	117089.7798	1713420.0060	1604926.6510	1112708.7300	2182290.1920	2153385.5350	110644.0134	344030.0953	73979.4814	53482.4864	66883.2324	3042474.6650	2957233.2690	27681.3783	50380.7929
Butyryl-CoA 408	478737.7965	375178.6507	407827.2447	343.7899	418273.2962	449058.2152	437613.6915	132.1747	436728.6968	495081.7785	562687.1156	366357.2774	456999.4702	453488.2746	55.7300	99752.2324	47315.3433	249756.0133	482653.7978	403732.7495	488452.9401	435947.3140	440866.7675	397460.5669	385.5548	219.7713	294.8848	187.5577	260.7560	214.0020	94.5451	588.0112	276.2041	212.5571	56.1777	92.7434	266.8976	173.9875	269.6321	110.8745	128.2325	54.6575	189.5487	255.8911	255.4037	59.2372	196.0625	200.5453	162.9036	202.2243	121.9796	297.2854	119.0832	163.3380
Butyryl-CoA 79	1215089.7190	890341.0133	938953.2156	671.7652	1109185.0420	1114236.3620	1153095.9430	1737.8861	1062546.3310	1257327.5920	1273828.4580	942531.6155	1056609.1220	1071537.9510	1892.9915	261325.6593	100588.4802	594332.4761	1138831.4500	1135343.4670	1143753.3950	997240.9826	1100520.7140	1063943.5890	2463.8312	1089.8550	1171.2132	844.1191	626.8727	1330.0710	2319.9749	1226.3491	815.5386	758.8671	1434.6446	886.0549	940.7433	3030.7003	636.7668	1795.0807	1222.0562	877.1957	663.5592	2693.0503	555.4448	422.5252	418.3953	819.7165	1379.2098	674.2913	886.0703	663.3009	663.2226	369.0599
C75 209	161348.2608	160162.5316	151960.5425	155653.7685	251275.2093	214864.9560	267065.3416	211174.1290	304889.9706	133803.0770	225448.6864	173574.4851	225927.4851	215721.3395	245242.8998	39073.1147	34440.7523	69538.1858	265162.8819	335390.6123	280318.3277	66057.8963	56974.0371	59496.8117	21722.8500	130450.6105	128452.2283	119751.9591	217203.9621	354375.3926	216331.3061	72665.0090	226958.3976	239969.6326	17498.2158	25280.6248	10163.8268	14618.8913	7105.0406	9150.3626	371261.7021	385349.1477	367598.7828	29613.6920	36768.5834	9633.5680	3850.1210	3439.6054	3592.3804	2373.7049	9255.2879	7799.0419	10569.3276	6544.3362
Cerulenin 207	135294.1814	182012.5327	161579.7523	60013.9519	155067.6358	146603.6997	143670.0470	84286.2198	269254.2713	157149.1945	147818.9783	184194.8291	171613.8822	160687.5730	70250.1283	275435.8067	267471.9840	165222.5883	208463.0704	282719.3369	267424.0868	167811.4389	193254.6047	164030.1886	88996.0206	64466.2757	75351.6031	70448.7173	64948.8255	55416.0225	59747.3765	75030.5968	89425.4848	84716.5866	62830.9428	61140.5040	65332.3428	39346.4816	43063.1252	64894.3117	82930.9901	50088.0525	51449.2288	73933.4572	82967.1677	35973.8302	34664.6258	70012.2298	107105.8345	63003.9181	901116.6964	978569.1374	36506.0997	40735.1259
Cerulenin 89	1425005.1670	1638111.5440	1508399.7250	528614.6916	1455947.2980	1069847.9290	1226961.8000	620148.8691	2445288.9360	1409279.6080	1287703.2020	1597211.9400	1462615.6830	1335077.7530	591576.3487	2675439.4030	2311644.0900	1507853.5130	1675299.1200	2530272.6130	2521677.1270	1430383.8060	1740206.2240	1451634.2680	650149.2505	472338.7926	549359.6493	525282.1823	544645.8261	361002.1490	553095.8723	581847.7965	637704.0251	611919.7203	629171.2842	417615.7880	509351.2158	248694.0395	244608.2108	502879.9164	711435.1012	238913.6616	281255.0194	487348.4971	557937.3584	170330.2248	152445.5528	402269.7643	611207.6107	522667.4574	80569.8292	82746.6416	139852.4666	178333.1278
Choline 60	26511074.3500	27378170.3400	25879161.0800	2880810.8110	29267632.0900	28027696.5200	17210677.4200	2704167.3340	47779670.7300	103288238.8000	79604766.1000	31500036.1300	30721703.3700	30459685.1000	2727025.8720	152642316.3000	177077166.1000	123056752.8000	32750239.3900	31565506.8000	48786885.0200	16539334.1000	25164598.2700	23867087.6400	3305843.5810	3182531.8440	2758680.9870	1803259.1270	2567879.5420	13441988.7800	27157675.7000	40761349.3100	2655079.5190	2826595.4030	51850952.4200	48308658.5400	47074612.1000	57276618.3800	58089695.7500	58006896.0000	3976203.7170	5046667.2860	13152401.7500	3042561.2630	2851735.3460	8934.0517	17796.5974	28253309.9400	26645482.2200	27617298.8400	73340309.9900	72090289.7800	116762.4561	25762.4122
Citric 111																107153453.3000	123478065.7000	86188681.4000									1779234.4260	885735.4978	1790361.9510					1871230.8530								1725252.1240	1409020.7010		1887111.1670	4290.5518	12677.4128						679316.9497	645960.7155
Citric 173					49725062.8400			436495.4724	41670057.3000						428417.9450	10064722.1500	10350850.1700	7271720.4450			45116093.1700	42346009.7000				171868.0431	201979.5640	20382.1420	183667.2617	281120.0262	143597.1355	104974.1576	151397.3617	162508.8642	256015.5724	131490.9323	20102.1986	238712.3289	163924.8719	139566.5883	268508.5400	162192.8139	169623.9252	265607.9590	189482.2881	38138.8997	20257.0943		112871.9548	130716.4680	39247.4169	16497.0970	28580.9229	34300.1240
Citrulline 113	23138.0507	26039.4838	24952.5337	33036.2241	29554.5353	25884.9932	32218.2935	27772.6636	21497.3987	48050.9208	20931.7381	21952.8137	26474.0444	22329.0764	29600.5804	76653.1499	54669.9501	92533.0915	23794.3653	24349.9869	21018.9119	25752.0413	34753.0745	30738.1010	41178.8656	38160.9857	36381.2617	22667.7568	36006.5576	37646.9113	35297.4670	35400.8553	35264.5404	35877.8537	36646.6782	36543.6418	34168.8175	49947.3260	42283.3518	35442.4915	29799.8905	30633.9468	27700.2558	42314.8397	37560.3322	638.1511	593.8175	11566.1668	12231.6194	15137.1173	1575.1570	4638.7787	7643.9508	1273.5192
Citrulline 131	366807.0365	346097.4581	349844.1878	216741.4381	358906.4067	345609.5692	420489.9218	193055.6746	283527.1214	473409.3856	266339.8385	338890.9756	355077.6803	365262.9107	202705.9905	812216.1976	488375.5310	944020.5119	312489.6042	321664.1026	269670.7062	383877.9880	404175.2774	374590.1847	226899.6466	212440.5243	198002.5661	127744.9046	205414.5452	212403.4188	178391.3664	182320.0219	206547.2433	212353.7928	181910.3438	183344.0663	145911.3105	209672.3954	210026.2711	201761.8249	209250.3081	209221.4267	195598.3649	233499.2719	210526.8705	2459.6631	1571.5383	84915.2369	72177.7811	77382.6830	14985.2962	12506.6275	36680.4326	1558.3338
Citrulline 70	751405.6835	747691.9252	809740.6953	1068206.4120	738104.9261	780987.8978	809484.2721	1024580.7290	632788.5271	1390384.6970	711779.2270	652869.0898	822197.6212	787586.9516	990034.1363	2381626.9660	1411603.8340	2988287.3570	708143.9058	687292.4521	603068.0324	741880.0403	857642.4765	852992.4166	1408589.6720	1074615.5770	1105522.4520	598247.0498	1011285.6450	1170188.3670	1160638.4520	1060291.0980	1088365.4030	1046498.7170	1043262.8540	1171272.5460	969841.4050	1413189.6010	1271184.6720	1167487.2430	986275.6079	943988.9788	913359.4456	1234098.7050	1170370.5140	893.8435	3118.3027	437206.8837	409888.6438	371516.0231	55036.0237	95023.9318	140706.5213	8988.9023
Coenzyme A 408	1880462.5430	1869808.2580	1615429.4480	1009.2093	1627761.5430	1716007.2500	1923891.6460	2010.6598	1100796.5250	915430.8445	965515.5378	1576420.6770	1775623.8610	2053986.9580	1056.6170	892223.6806	653281.6366	914677.1874	1348538.7700	1365977.9990	1010812.9580	1613604.8460	1466795.0260	1670530.7510	4160.5744	403.9207	524.8565	214.9207	405.3208	1218.2045	636.2595	332.3266	302.2855	105.2194	544.3104	334.9026	322.9427	1724.2759	104.8295	209.5864	1429.0597	441.1658	311.7865	833.3797	224.6317	195.8133	201.5244	756.2439	426.4325	704.5875	298.8989	422.2179	317.9880	466.6312
Coenzyme A 79	5401685.4900	5341416.3600	4497741.5250	5726.7627	4605050.5240	4931956.5620	5692693.8030	4716.4934	3091400.9300	2602660.2770	2463079.1820	4433569.4790	4815418.5210	5691490.1790	1774.5216	2596805.4930	1918479.2630	2728642.6640	3646577.0210	3927256.4890	2642732.2960	4479274.5590	4257026.7010	4641670.2650	9604.7923	2509.9582	1321.7144	3386.4402	1615.9450	3913.7402	2126.9185	1798.2013	2946.6518	737.2770	3535.2965	5056.8592	1775.2894	2927.5156	3081.9037	3971.3530	3471.8226	2206.8399	2048.7159	1504.0162	2019.5178	2179.9937	2111.0445	1990.4090	2526.9565	1392.0337	2751.6412	2088.8613	2168.7306	1525.4344
Cyanocobalamin 147	20910.0330	18904.7153	21480.3799	52741.8957	28053.7687	22512.3969	30971.1804	49866.6387	18941.6967	15248.8893	18647.9133	31345.7380	18385.8735	22836.4560	54242.7635	18531.3626	65210.9353	22541.6112	16161.9228	12151.4554	13858.9274	20024.0791	16940.2637	24875.5410	43816.6897	54023.2586	73447.5224	21391.4359	83023.2106	50190.7801	59841.1771	122175.5339	55355.9814	60105.1767	76578.5869	78794.7163	85302.1433	65031.9291	77367.9684	117006.2427	45512.7158	60372.0471	60868.8265	57614.2853	57470.0999	238.5814	221.7275	8828.2068	10273.9116	13776.7412	1228567.9740	2025136.8740	136.1459	138.9224
Cyanocobalamin 457	3697.8354	3452.1086	1425.6997	5580.4237	2243.0021	2806.3953	8524.6776	4215.8948	1666.6705	2360.5393	1727.1707	3526.1881	1732.2980	1345.4628	7330.2444	2522.3202	6185.0530	2138.3815	1491.1157	2412.6958	2445.4141	2514.4114	1059.6718	3425.9095	3426.6103	4157.3047	9393.9605	1875.1960	5192.3091	5629.7929	6836.6974	4665.4549	5592.7224	4266.6002	9555.3290	13872.9678	3692.4855	5080.4062	10997.2867	5715.7455	4362.7373	4534.7235	5346.5518	3399.9184	4611.3932			861.4767	514.1086	1030.8821	139487.1234	223645.3453		
Cysteine 76	1247136.9010	617915.3920	629899.2387	188903.4317	616892.4066	685865.5731	924400.5617	217492.0528	731643.4374	528581.9135	566349.7390	522338.9530	679721.6794	1270240.2120	233824.6084	595618.9775	492791.2876	758862.5671	657044.2506	739497.8242	889688.5017	457964.8292	561246.0374	542035.3512	245990.1403	197239.6677	174409.3888	95422.9224	115752.4161	312992.5017	195481.7560	221573.3880	181623.0889	133649.5592	265453.8972	195525.6991	192838.0896	387290.6640	297237.3009	296760.8879	326351.6268	212132.6642	177275.5048	233889.0931	170517.2100	8384.0524	4166.3461	222073.1726	166545.3527	170820.4761	239456.6292	252691.8466	9340.6351	16576.8534
Cysteine PARENT	694271.7461	858165.0477	917209.4648	197830.4124	764957.7199	1023061.0020	1067425.0330	13838.2647	518583.0219	428438.6338	790452.3966	749025.1566	916447.5458	1449974.2480	51292.7628	289285.8929	257773.3574	212529.5319	643198.6242	1033068.6190	495950.2668	813031.1268	465470.3644	536095.4306	211097.8776	70289.2867	51116.7168	201658.7523	185310.2180	259596.1800	34711.9367	38289.4074	167567.0047	50639.4230	130560.3613	38408.2355	34742.4290	38477.1303	154803.4500	97371.0211	116998.9379	209284.7887	95305.8521	36402.8629	20607.0274	3486.8815	3551.7190	239394.7051	46188.5943	122267.3564	526883.3727	419923.6690	5757.2515	4345.0955
Cysteine PARENT POS	3480635.7050	1196313.7940	1706511.1260	988462.9982	1677791.5920	1636377.4200	2458245.0940	868311.5705	1841111.0570	1643755.0060	1062947.6050	1137043.9450	1693558.6350	3515121.1630	768562.6514	408113.4333	345593.8553	316934.1452	1595582.0000	1804865.4270	2145180.9080	1537751.9790	1524206.3430	1108298.2970	985043.4410	734272.4302	733489.0170	476034.6278	397815.8857	1031687.1690	825467.4188	807588.9194	829343.2972	548304.2975	1072682.1470	798139.8464	654560.7291	1398201.5330	1174046.1050	963595.0178	1007775.4030	284936.3016	996598.0906	844464.5288	581682.7397	31211.1276	37704.3467	1040368.2900	783656.9537	683569.0161	1886636.2440	1541268.9210	27829.8059	97683.8601
Cystine 120	114376.1667	861926.6103	221478.8123	29087148.6000	992487.8226	262809.6153	354278.7561	28769011.7600	972477.9153	3705765.9610	2453704.7940	894279.9932	150931.5640	57465.4399	29698503.8700	8141671.3010	8892878.0260	7665720.7540	464742.8772	618279.6530	358163.0193	1148248.7190	338612.4657	724167.4195	30636647.7600	28983889.1400	28056503.6900	16817695.1900	26716233.9600	30949418.1000	32023119.2700	32626858.2000	28410025.8200	29047204.2400	35531810.2100	34583383.6600	29841765.8200	33408650.2000	35725391.8200	34248185.0800	28565193.0900	28788862.4800	29859134.7500	30255783.1100	28466597.4400	5543.0700	9690.3640	40106796.9800	36470803.1700	39035639.7400	5623642.7980	6079127.6500	10154.5588	7421.3695
Cystine 74	38098.2856	253174.2549	74745.1878	8987161.4800	301316.6563	67893.5066	112785.8029	8519754.3870	298394.1109	1170086.6000	726513.9820	241470.9758	52457.9734	28745.6593	8887863.5900	2350753.9800	2654500.1240	2324183.1970	140499.9210	173293.4250	99929.7144	348125.0208	111846.2679	217335.3981	9101544.5320	8815665.8670	8389451.6030	5054616.2740	7764588.1610	8836982.9880	9400491.1940	9780964.8170	8208686.2180	8751469.4600	10989041.0200	10471349.7800	8835423.5160	10340511.1900	10509374.2100	10247643.8200	8648663.6630	8247273.0200	8780918.3630	9550661.1440	8467997.2770	809.5021	3420.7395	12306970.6800	11061471.4900	11427742.9700	1738921.2990	1812666.1610	4625.9086	1541.7111
Doxycycline 321	639.1932	634.8169	420.2475		213.5353	819.0252	423.5087	203.9153	634.6464		424.3424	628.8667	216.3975		199.2772	634.9520	203.1334	407.0865		598.7619		209.9916	849.6586	634.4730	421.9901	409.9857	211.8610	203.0152	636.6283	209.6393	412.3919	814.0582	417.6567	208.3074	820.7318	2861.1794	2038.0844	1014.7185	606.5615	617.9793			834.1448	1039.7316			416.7580	207.6660	406.9699		407.8541		403.2873	610.6843
FAD 408	478307.5615	401276.0668	437196.0211	305.7982	426544.4169	427367.7531	473912.9296	755.0242	357987.4122	341282.7261	314485.0531	385768.7291	444834.3949	400095.4868	248.4210	209369.5535	167819.6813	251076.1653	423053.5343	399377.2611	413417.6483	482256.3552	437841.5297	429931.8105	673.9185	1382.3516	732.1610	486.5875	360.9743	594.7573	440.0035	840.0100	531.7268	1207.7176	646.2529	512.2559	758.4334	822.7328	1328.1581	1393.0116	886.5530	248.5472	829.0312	850.5686	1205.3607	35.9598	58.2342	709.1061	535.2151	500.4097	202.9592	269.7898		52.4852
FAD 79	6844018.0240	5738259.8720	5856838.3810	10470.6473	6365289.0030	6176710.5460	6874151.7500	8050.9256	5174489.6840	4880564.0990	4526459.2090	5602520.0100	6614594.2390	6071596.3810	5025.1674	3100243.9440	2449340.0340	3614917.5490	5937909.0090	5802638.6470	5737464.4590	6788965.9200	6578573.9320	5991461.6470	9091.6971	7699.5923	6570.1755	2364.5110	5330.7157	4261.3229	3900.8260	5218.6272	4455.1329	3382.1096	4841.5835	3785.7235	5868.5271	6520.1538	9626.4167	13052.4287	5973.6277	6374.8158	5823.8292	8104.6718	5790.9649	568.0265	1117.8397	5195.5663	5096.6953	6025.2310	1022.3462	688.1391	887.7580	909.8052
Fasnall 218	1568.7150	1618.8592	3377.8928	837.1805	393.7258	1422.9057	596.9269	2648.8246	1632.6471	2843.7489	1827.9210	414.8355	2993.0473	1229.1893	413.7553	1838.6814	939.0290	2043.9634	1226.5173	422.4275	625.2773	1217.0099	833.8725	1205.4336	2084.5187	1411.3528	1380.7744	621.2189	1406.9072	1445.1637	1472.3588	820.5397	828.6091	1225.5283	622.1850	1901.7890	3711.6996	616.8768	1592.8056	1010.9337	2846.6407	2728.2593	2288.1595	917.8980	2893.7791	1179.3294	793.8525	2496.0209	3512.5361	1225.4157	817.9846	826.6726	414.7898	1602.6733
Folic 295	696640.3735	647340.8952	551054.7301	1695334.8790	511340.0619	583454.2998	806567.1786	1548501.8380	613125.6777	650142.6512	557319.7806	413021.7329	411745.5390	443149.4044	1938099.1560	1017511.8020	2244602.4430	957461.2220	390514.4598	507075.0922	390686.4436	410813.0581	330337.2748	467222.9162	1853288.2930	1480385.1010	1511268.8260	932111.2922	1744627.3450	1667221.3100	1526862.6660	1680821.3400	1630856.5610	1695413.7600	1462995.5140	1562726.6540	1132255.2780	1721259.6380	1637000.3180	1540838.3480	1474017.1340	1675904.3860	1598170.9760	1681375.0810	1739331.6710	1785.1595	2770.9965	1585443.4430	1456985.5900	1615493.5000	3628409.2150	3263421.2070	4287.6852	3409.9205
Folic 311	264120.2442	229616.5127	183142.8581	839752.8412	205607.8510	189022.9436	275097.6973	816408.2677	193521.5631	214474.1897	205140.1060	155768.9211	169539.3514	158442.6286	783507.4160	342201.5980	656321.9028	276789.8700	125702.9618	167133.3662	142774.4238	162094.6361	127861.3357	164175.9815	813342.2092	733012.7326	759512.4176	539503.3456	815863.4591	765913.7601	726923.5742	689612.5970	765088.3818	747397.5003	726542.2363	762432.6565	647601.9744	690925.5157	731175.3479	713560.8824	745150.2049	766889.8772	702256.9722	866024.8026	770108.1964	2820.6946	644.8896	741593.1250	713073.1301	712164.2347	1690173.0750	1669187.2670	6307.6074	2548.7735
Formic PARENT	1769752.4780	1926355.4200	881538.5902	1727167.6410	1325869.5800	1486448.1110	899633.8734	1491327.2790	1158103.5640	611878.2651	1857808.4680	780194.1051	994761.3945	2019990.8330	1220186.9410	1291205.4620	1088396.3820	2158095.1310	821788.7238	772783.5953	726009.6849	699070.2828	4852203.5320	1204786.7480	1337228.2550	1760163.7580	1029866.7600	475846.3878	1629365.3790	1034226.5110	1333692.9940	1281832.2230	770186.6322	1037234.7790	1265498.1860	1024722.1410	201224.1819	442042.4660	670944.1656	484291.1408	1590223.1600	1929157.8790	2237223.6270	1162002.6670	997084.1760	459046.8354	226753.0599	265963.4335	994006.7732	473772.1002	4173013.7520	3553587.7620	1641939.3460	533297.6542
Fumaric 71	14031297.5000	12713287.3800	12754594.5100	317345.6214	13701371.9800	13233713.8000	13658783.9200	291668.6493	5811004.3060	1004484.0680	3732198.7510	10466255.4100	12414449.3000	12457721.3400	435667.3841	437742.2322	456377.0410	466963.7940	10181126.7000	9640146.7130	6583850.0520	14995391.6400	13977516.0600	15087851.6700	274490.3994	273654.7477	269270.9022	263641.2676	260917.0862	274266.9279	263141.2432	145504.4811	366833.4845	210883.8482	207434.1082	180609.1483	380377.2015	484461.6373	246207.4370	352078.3745	370025.9886	389696.9027	281211.9353	253672.7307	327881.2822	114485.8240	40949.7892	58126.2525	66660.9934	38485.2603	111894.0761	115482.0886	122503.9409	66013.3193
Glucose 59	25533039.9800	19717781.4500	20244916.5400	84197758.3200	21824025.3500	20377097.2300	30576269.7000	91443978.7600	25337806.8900	38127797.4000	27580790.2500	17521761.8300	18030187.9400	16657621.0800	98033884.7300	68349590.4700	83507325.9500	66594404.4100	15220916.5900	19807651.0500	18396454.2600	16521470.2600	12365856.6200	14669330.5200	88437328.9000	86757673.3900	84205317.9800	61709214.5400	92261673.1200	103059970.5000	109970334.7000	121995842.8000	97260353.4400	99036504.9800	126628675.5000	125180206.3000	113214127.6000	126200171.0000	126270171.3000	127296247.9000	101407825.8000	100232558.7000	106677043.7000	85207490.4500	84142706.5600	3869.6347	13714.5411	138602923.8000	134084429.5000	135661673.5000	185484117.3000	179388211.7000	14941.5879	5843.7402
Glucose 71	9149624.8780	7079970.3720	7166033.5390	31581711.2800	7817524.5260	7397127.8790	10884192.1300	34655903.7900	9157340.0590	13754753.5200	10020593.3300	6379481.2270	6485822.8000	5956666.5930	36865045.1100	25714295.6400	30856481.9600	24968753.9800	5565565.3090	7231979.0590	6659401.3160	5949208.4370	4432765.7710	5372932.6840	33246199.5500	33392335.1900	31948689.8200	22697341.5300	35182022.2300	39590765.1100	42412332.8600	47672317.0700	37487008.9900	38157142.1300	49822202.1700	49425897.2000	44161765.3700	50238047.5600	50339846.7800	50435606.0300	39001999.4900	38414743.9000	41411874.7900	32345943.1100	32112785.7200		1045.2585	55943087.2600	53408751.4800	54761966.3500	80062939.8700	76044423.7200	1298.9903	
Glutamic acid 102	174123807.5000	165541991.6000	173741655.1000	77226838.9200	170473387.1000	173711661.3000	179872587.8000	79332583.2300	141385332.7000	69888542.9500	104419158.8000	170945487.1000	177441176.8000	179888410.9000	83239630.1100	90247854.5100	101202744.6000	78872737.5800	165152947.2000	171742778.4000	147622024.8000	168529614.9000	173098836.7000	172282626.0000	82705886.6800	77966459.8600	77404892.0100	58937396.5600	75816670.5500	80176151.5100	80525929.2900	76167470.0100	76975426.2100	81815634.5500	81057866.8200	82981440.7500	72091849.3400	82739641.5700	83605974.9800	84957366.4800	86052793.4400	80197977.4600	78479772.1300	80493623.8700	76889790.2500	4887.5456	12391.2391	66846349.8500	58802870.9700	59614366.3300	25569748.0200	24973441.5800	33830.1687	10766.7851
Glutamic acid 128	88856896.0800	83383140.3300	86600755.4100	27062406.0000	89447154.8200	91404885.6000	95042218.4900	29379971.9700	63486400.9700	24811434.8600	40330639.4100	87909033.2100	93326685.8900	93385093.0400	29440715.0300	36158848.2700	41099079.6700	31250203.3600	82419728.8200	87320710.3600	66493441.5800	84132901.0300	88525517.3200	86939894.7900	28947526.0700	27564618.9100	28021917.9000	20188726.0600	28746058.2400	28862006.5100	28115564.8700	26333173.7300	28330469.2000	29455690.4800	29566330.2900	30093044.6600	25217058.0000	28258920.2600	30277051.5000	31656657.1600	31056565.8200	28226815.0600	28772216.2000	26999292.9800	26852840.9000	1121.1450	1718.0444	25755674.9200	21133794.9700	21371510.2000	8411145.0170	7242589.1060	9712.5451	3568.4981
Glutamine 130	101175.4895	130570.6058	113330.9686	82163.5425	120627.6649	122329.2588	131617.9202	84069.2377	107708.1271	202332.8732	120424.6279	123517.6876	131907.5248	118890.4785	75797.9749	294858.4629	211180.5689	308119.2487	132729.8628	114554.9482	114328.2407	117437.8594	121484.6812	105461.7337	94829.5978	99284.7003	89158.3526	56706.0664	73948.8277	98695.2273	107685.9188	112738.6331	77414.3305	86020.6398	133506.7677	128086.9594	128321.1131	118349.0094	152873.5192	134918.7493	85689.8137	86383.2072	98985.6941	89699.7112	89721.6275	399.3570	592.5758	149128.6606	136727.0230	139575.6091	205082.5887	204370.1072	579.1754	566.4325
Glutamine 84	57878257.3300	63871681.1700	64721723.7000	53105464.2200	68328911.0200	68569983.9200	68555302.9100	50840579.1400	68826334.8600	101064318.3000	71572834.2900	68006858.2400	70208278.4800	59287846.7400	52163538.2500	128425631.4000	103345298.5000	136035594.6000	68631484.8500	70087097.1000	67181511.8000	65563704.8900	67995759.6100	64304187.6400	54444764.0300	52821971.1800	50195422.9000	39912782.9200	47560488.1400	59450421.1300	65254576.0600	70897322.2400	52004906.9800	53474943.7000	76294887.6300	74870696.8600	66512663.9300	75599436.4900	76773273.9100	77586145.7900	50638083.2800	49976663.0200	51719838.9700	53928228.9200	51697335.9200	5336.1482	15445.2302	85637016.0500	80212250.3300	81364219.9800	101138915.1000	101760795.4000	37779.4039	6317.4135
Glycine PARENT POS	27317833.5300	25140793.8500	25676762.9900	3758576.7650	27421914.7900	25913652.4300	26523306.8200	3956650.7060	37855765.3400	32519639.2900	42458674.9900	25825109.4300	26292102.0700	26219392.1800	4024999.0550	28727765.2600	18211254.0500	32553833.9700	29143424.4800	26265988.6300	37942215.4500	26942226.8100	26906966.7800	25628819.8100	3916462.5770	3917065.4870	3971397.7190	3028705.9640	3772176.4810	4728370.8950	5525651.9520	5336606.5330	3816840.5470	3805115.1080	5490463.4590	6172339.8750	4663387.0110	5633348.8880	5501495.1910	5538036.4170	3391755.9210	3450152.2290	4633707.3070	4110183.6840	3981129.3370	45288.4470	61451.8585	4234482.4930	3850620.5800	4055436.3710	6554426.7930	6794732.3900	72987.1000	46073.6475
GSK2194069 344			495.1315	629.5277	411.6692	204.3749	479.5938	188.6987		323.9989	204.8282		329.5629				414.3451	488.2707		160.7663	365.0212	168.2592		490.7779	162.6551	327.0408	327.7050	822.5865		201.5686	411.4783	177.2663	199.1140			623.0313	328.6994				181.3867	629.0242	162.2492	322.8414		402.7939	200.9723				493.6924	325.3270	620.8515	1011.3093
GSSG 179	770559.3422	249453.9367	397623.0879	1091.4433	406688.0479	296653.9658	478330.6482	1357.8080	244505.1756	106713.4341	174182.0808	168540.5668	443695.5777	583552.8262	1010.9874	93432.7190	136842.6110	96097.1351	243971.5299	405283.8250	531316.9670	457830.8379	391361.5462	360814.8374	2384.8840	952.2069	99.0701	513.9903	224.7750	1142.3567	179.7282	27.9569	277.1589	128.7077	374.4220	133.7927	271.3258	214.0768	269.0277	108.6293	599.2955	451.7121	104.8838	272.6055	138.3986	196.3488		1960.5924	692.8513	307.7707	1350.3223		748.3066	551.5170
GSSG 306	8069432.6810	2632305.2230	4585267.9440	8236.5740	4517871.0020	2924011.0130	5144075.3510	9415.1896	2649565.5230	1006296.5000	1928210.8440	1559621.1560	4777981.8620	6187481.7120	12696.9384	991215.3973	1483606.7640	1019215.2220	2612311.6650	4223129.3530	5827050.9470	4803265.2430	4030603.9440	3859280.3750	17523.1582	5849.8191	1814.6419	3321.0642	2609.3264	9495.8903	2912.4439	1763.2806	2943.5094	2135.2122	6136.8267	2295.1111	3169.7167	2397.1931	2695.2503	3821.7407	8249.1591	2010.8686	1980.2277	4112.0278	5425.4799	3972.3143	582.3514	7584.4381	6538.2110	4846.2870	4471.3956	611.4690	1689.4304	4155.4852
HEPES 107	467237.2859	432262.8333	462855.7564	168981.9436	522283.5170	425128.9777	453362.0089	183884.0330	434013.2760	468695.8003	401449.4690	380287.6288	477964.4816	453680.0346	226378.3079	520998.7056	534699.0227	499595.5692	398496.7085	397594.8037	407389.9737	476288.4005	502782.7029	418400.6909	198798.9529	192012.6989	187268.9650	127300.0187	199722.8027	197534.2848	174629.8812	172238.4830	207106.9534	176646.5319	183652.3311	184300.9877	162993.0715	178786.4606	170879.7278	163328.1793	181561.2199	170297.1630	193381.6320	199919.8363	185064.5693	1179.6889	1038.4958	453.1843	1828.5754	460.6351	1715706.8550	1661852.2720	758.3964	3032.5091
HEPES 80	19146877.7600	18272963.4600	17870787.0100	6975630.7970	18335425.7300	18138054.7400	20694758.2400	7172262.3280	17027978.6200	18158068.0400	16584540.5900	16796427.6500	18290456.6700	16901623.2100	8419699.0360	21792326.6500	21646624.8200	20627842.3600	16069474.2200	17491820.4800	16326971.9700	18485380.6600	19179389.7200	18709258.0600	7389016.1150	7200769.6950	7048962.2400	4718885.2320	7175957.5430	8009364.6590	6823844.3700	7286736.8320	7823365.2180	7342462.6500	7125262.6970	7369163.1220	6710901.9780	7078490.9010	7531673.8860	6832989.5400	7641622.8610	7032391.6540	7222984.1910	7938920.8790	7271711.6640	2783.0678	1413.8252	925.9231	2096.2699	1909.7067	67375901.2300	64248212.5000	2800.3825	1283.1739
Histidine 110 POS	32882051.1000	31685181.3700	30395346.2200	71090037.8000	30709203.3900	30437225.5800	31156774.8500	70134953.4100	30095195.1600	55200476.9100	33937202.9900	28198805.8000	28728210.1300	27498247.9200	72253827.3500	83157612.7100	55753205.3100	95235163.5600	27850319.3600	30118672.0700	28256224.3800	29264726.7500	29776945.6000	29635508.1100	72282455.2400	68944683.7100	67490308.8200	51451835.8300	73030981.7500	79530929.8500	80934620.3000	84915954.9400	64468324.2700	67524454.9600	88201257.2000	85257017.4300	80816951.2700	83970297.4100	82772588.0300	83062799.5200	74176350.9000	74444459.1600	82036526.6100	69033683.1300	64125987.5800	5304.8424	14433.2047	88917991.0900	81756552.8900	86467637.2100	109974843.9000	112332896.5000	102612.5333	9768.4915
Histidine 83	1976256.6330	1932608.1710	1792621.4950	4498371.1050	1783273.4210	1817275.0980	1863105.5590	4447171.5430	1860546.1160	3420239.6360	2088141.8290	1671053.3280	1687746.3780	1634053.5290	4470147.4570	5198314.5450	3592744.8130	6204279.8870	1657986.3980	1833636.7810	1734481.0260	1718394.6080	1764536.6630	1678713.5470	4569799.8710	4241531.9630	4186855.7400	3080153.4340	4160414.1620	5407847.2520	4898961.5400	5720758.7100	4287109.3030	4450928.1140	5857520.3410	5805612.6170	5066988.9490	5369269.1470	5577485.9570	5468216.0290	4555014.5530	4550987.5090	5000748.6990	4437881.5770	4036827.1850	388.4673	1532.3505	5947128.3540	5415338.9830	5606212.9080	7830102.8020	7794508.8070	3318.6416	1058.9297
HMG-CoA 408	378007.0537	374906.1127	301621.5103	82.7384	309916.4611	307698.5617	385517.1394	162.8064	235291.0947	96243.5204	140648.7778	303374.0866	343415.4598	359772.7941	283.5733	110844.7651	69316.3317	86655.8601	293371.0839	313970.9938	224508.1309	335218.8636	281333.0269	289300.0451	345.7720	310.2556	81.9404	244.9791	77.0644	170.2681	233.0425		86.1804	87.6168	260.7618	352.6023	90.2431	313.8930	165.3613	87.5661	159.7226	80.9090		253.8521	251.3498	223.4243	229.7100	158.6023	85.1974	325.1738	86.1806	91.2186	248.1571	160.5998
HMG-CoA 426	171580.4802	163773.0106	136750.7016	81.8251	142802.3105	165312.5847	176656.1549		103301.5768	39767.1785	69002.0774	138334.3651	150805.8585	162092.6355	81.6076	43550.8982	30456.0976	39946.2708	139685.5330	157798.9747	97184.2288	148995.3976	137936.4746	138986.6882	167.5794		80.6959			82.3567			157.0645	173.9735										86.2047	85.2824			180.1145					156.9111	85.8599
Isoleucine 69	78775095.9300	71627909.7100	74537674.9100	44257403.7300	76405347.5700	77677079.8100	82560874.0100	47191328.6100	81099102.9900	128785786.9000	80725287.4600	75220998.0800	76544007.6400	73592020.6000	48816224.9200	198314097.3000	160323498.7000	206893205.6000	76405884.2800	74659381.4300	76731255.8500	77157922.8500	73947717.4500	73167936.0100	45779421.1000	47429977.1500	43424172.7700	31452553.3600	45253513.0600	66772131.3600	72058879.6200	77884944.7500	47389328.2000	51635668.2400	79099292.4500	79481079.7800	72741944.8600	83098537.7900	82323869.7100	80116462.8000	52361689.1900	54698886.6700	67288600.1500	45068052.7600	43082771.6900	6487.8585	5248.4302	84537461.5200	82393913.7800	83205079.2000	86826772.8900	86118867.3700	84164.6194	41854.8734
Ketoglutaric 101	24988766.2500	17387644.4400	23231152.0300	2183778.4940	25856955.4900	22172455.1700	19047297.0400	2363885.4630	14550521.4500	3926125.6630	11335641.7700	16068822.6500	23190728.4200	18090562.9900	2149463.8680	1564373.6510	1500614.0310	1581179.6650	20216201.3900	18699395.8800	18497526.1000	24840060.4300	28787130.4700	24933790.4000	2354250.4890	1995762.7670	2081134.1320	1318182.2900	2019906.4850	1537054.5240	1035130.3780	702010.2834	2108199.6170	2058547.4450	617329.9237	751516.1229	446821.6176	435252.6332	513837.5692	432389.0268	1991547.8350	1863343.7400	1506570.4560	2297924.0930	2246377.7380	26555.7509	70593.3860	205885.6462	124112.9520	156449.6775	37017.8637	44877.4074	16712.5187	63509.2458
Ketoglutaric 57	4243446.2740	3057704.2430	4109880.2710	453454.4362	4614912.9160	3918519.1560	3389254.1790	482759.3087	2539757.0610	798991.3496	1996061.9300	2875616.4910	4085093.5260	3093652.7210	459280.8177	391069.5476	443884.3553	461551.4053	3611119.3820	3185661.1300	3191870.3800	4203199.0720	5051899.1310	4360877.8690	516081.6804	457366.1007	377155.0754	380362.7731	419438.7162	316440.3820	264803.6359	287827.4023	511144.3783	437315.0074	197880.9647	184997.0615	130029.0729	176522.3220	150688.3345	115150.3013	427625.6303	361182.7642	476196.7445	492701.7433	519974.8336	20156.1839	70821.3063	91564.3927	107176.5940	84011.1641	33657.7191	99915.1642	37474.3751	52904.2992
Lactic 71	12486414.3700	10825796.4900	10595012.8100	8453406.4930	10758591.1100	8815675.1350	9542331.3420	6710991.2800	6682996.5010	3661653.9760	6810398.7320	6090418.1180	6744364.4960	6270502.7760	5729109.3250	2526409.6190	2143212.3700	2880882.7590	5316504.4730	6048707.6220	6074417.1900	11479336.7200	10810709.4400	11088509.0700	7935037.4690	8267408.0130	7749004.5350	5011826.4840	6261668.5580	5267481.9320	3616223.1140	1977646.9300	5851999.9990	5428223.1720	1651349.7130	1778143.4440	1240409.5560	1229841.6430	1234727.9700	1221946.0040	5865190.5530	5692440.7030	5266184.7790	8565878.1060	8348274.1130		2954.7259	16500.9876	9415.9487	18904.1586			46967.2346	13508.6337
Lactic 87	8164843.8970	7179453.6820	6912204.3670	5408917.7980	6804921.1520	5694378.5090	6337904.6740	4505635.0400	4209577.1380	2296246.5730	4344580.7630	4025247.4630	4405491.3820	4261681.8690	3727546.4290	1634508.4340	1399592.0120	1906022.8480	3487852.2650	3839010.3150	4105254.1940	7583276.7390	6900111.5900	7171036.0220	5273970.2510	5329979.3660	5092303.8690	3327298.8340	4123766.6740	3320566.1490	2319642.3890	1300248.3030	3717012.7500	3518803.2830	1073573.9500	1122242.9930	864959.0579	827649.3435	814353.1708	812758.1667	3864062.8410	3649988.2670	3412820.9470	5588259.0650	5404407.0000	29900.6460	24615.4478	25772.9476	28976.2014	26601.5959	2054.4821	2104.3248	52560.7241	52750.6157
Lauroyl-CoA 408	25475.3460	20830.9865	18805.1050	175.0095	20159.0888	16970.3831	36682.8751	314.6183	15117.6093	27864.6728	10834.3151	22703.8003	27634.2774	37383.3023	314.7632	9092.6264	6091.1109	16615.1602	22734.9668	19707.8287	19365.4092	21222.6720	21566.6382	13952.0959	480.4464	800.7285	520.5656	717.5347	608.9943	249.0324	708.8253	765.7866	313.7672	426.5031	482.5147	474.2691	218.5850	375.8624	474.2828	1117.0165	324.9049	645.9707	831.0638	860.4646	224.5403	490.2903	632.2221	596.5998	483.3896	868.0700	518.2531	1141.0736	383.2643	533.3831
Leucine 86	44991492.7700	103039064.6000	44870998.1000	25587178.5700	51460634.7100	44104103.4100	48899999.2800	27581466.4700	49340065.4800	89643529.7000	47315833.7500	53454369.1100	46353254.0400	45797718.7700	27307126.5600	144305514.8000	103001948.2000	151493790.0000	47449449.5300	45393335.6100	51192322.6600	47099620.9100	43389107.2200	42085697.0200	24204151.8200	26587456.2800	24907369.0500	17539997.3200	25153745.7100	43351203.5000	50221355.7600	55220402.4100	28235548.7300	29852230.9200	56151349.3000	55491790.3800	49842105.5700	58268792.2100	63736054.5300	58723858.5900	31142077.7400	34904032.0900	43459729.6000	25984685.6300	23466324.2900	4463.0535	1069.4620	57679393.7600	57175633.8000	56595483.6300	63392290.6400	57612571.2000	1172.5134	37848.2580
Lysine 84	18744902.8500	13481252.9100	12061373.7200	12711692.3900	19045662.7700	12971200.6800	15281668.2900	13509655.3100	29614498.8000	45877293.7900	20424535.3700	14571317.7600	11492340.1800	12135351.5700	14697721.3500	133852546.8000	91031925.4300	122703400.9000	17679299.0300	13753120.6900	18044709.7700	14026929.1100	13874084.3300	12720159.1500	17340674.4500	17106533.0300	15308622.0800	7674049.7710	15140175.6900	27627163.1900	33559887.8400	41115954.0800	16309065.9400	18730471.8700	39215583.2400	40718765.6700	33311219.7100	41360085.2400	40510196.6400	41785357.1200	17749215.2600	23333294.1100	29236097.7200	16788173.7900	15110550.6200	31870.0382	103640.1518	31129482.9600	33616207.2800	36197922.4400	82855207.5200	85849878.3400	125726.0602	56732.1161
Malic 115	131641739.6000	124311015.8000	123246297.8000	4037454.4500	127504333.6000	129725924.2000	129990221.1000	3850616.8120	67315128.8500	12204997.9000	46561544.8400	109609086.1000	120883422.3000	118859858.2000	4094338.0220	4577678.3480	4696389.6820	5796768.7770	102729664.0000	102196457.9000	77143136.3400	137993415.8000	131388078.7000	134567060.2000	3536734.6780	3297105.1300	3431497.5630	3202605.9060	4030095.8480	3162004.0990	3033604.3040	2264559.0420	3922421.4910	3516873.5830	2554834.7150	2410127.6910	2409833.2870	3690941.1510	4067398.3150	3557832.7540	4012956.7910	4200679.1110	3478358.4970	4164805.8740	3858930.3900	99717.1238	65154.1803	407789.2723	415899.8356	339853.8335	117365.7502	131795.1681	260110.7152	158422.6284
Malic 71	63173931.3300	57308042.8200	56114362.0800	1385830.2250	58932857.6200	59016870.8000	60057929.3300	1471120.9340	27165564.2200	4517497.4400	17616009.2900	48074105.6100	54555026.6200	54331569.2800	1496405.7700	1686715.0590	1716817.6660	2168511.1730	44459169.4200	44670775.9100	31259391.5700	64191733.2700	61453407.1700	64479306.3700	1346940.1240	1360482.6390	1248377.0510	1309266.9460	1472296.6050	1073889.3830	1005186.4800	817126.0037	1441571.7540	1427153.3920	913910.5884	1015651.6110	970311.4338	1381833.4690	1457771.3850	1418422.6060	1391854.8540	1571551.1620	1193399.8460	1560092.7300	1488725.1870	38016.6738	21211.6695	126306.4881	189812.5443	158345.8745	57671.9368	44009.5207	157446.7371	62085.7929
Malonic 59	1097071.2110	882424.0477	967395.6671	2109225.9340	2694805.5210	2663929.7890	3075083.7650	9276331.9120	62139621.1000	146852027.7000	129127632.2000	3653431.9650	3525501.6950	3536039.4330	15456376.1600	152744001.0000	172341009.4000	142399343.1000	12896924.9200	11403399.2700	53693162.4200	236239.5928	205511.7498	291868.6272	150698.4114	2567847.2900	2619535.1190	5194811.5000	8234473.8130	74958799.3900	86387247.6200	94018925.1800	16493501.7600	16670928.7000	103812879.5000	101553758.9000	96819980.1100	113461565.6000	114197343.3000	113432759.3000	40136993.5700	49934241.0100	76116645.4200	138989.8658	165898.9327	41149.7488	18604.7212	58013.4716	56998.8979	47548.7176	34680.9840	33146.8588	78678.1521	73853.1525
Malonyl-CoA 303	189430.8913	171648.1422	161884.4211	406.8558	168493.4110	199062.3266	214445.9522	606.0502	246140.0426	250106.5061	220817.7656	167138.9062	179505.5330	185195.5067	413.7286	220615.6156	96455.7251	226794.4430	193590.9430	170713.6586	237551.2026	146946.0659	164055.8878	153030.8759	186.9313	139.4053	310.0371	211.7600	210.6731	290.0444	112.2777	158.4818	227.3738	187.3452	266.2006	216.7089	193.6352	79.4557	131.6713	206.1282	118.2861	179.9231	44.2364	127.0693	148.3025	70.5041	92.0584	543.4723	190.1121	122.9280	154.4479	43.1379	219.2483	350.3174
Malonyl-CoA 408	154073.1644	122910.9018	122292.7105	314.9146	124232.1816	134203.7530	151762.2630	320.2193	167437.8967	173106.5125	157039.9061	114932.1819	117402.0408	142158.7251	113.5549	162273.3270	73044.8734	167690.7517	135945.8043	116692.6586	155256.9909	114687.4185	119760.1828	110352.4114	163.2219	214.9626	181.7263	88.4502	347.1712	83.5049	274.4340	115.7001	81.9918	171.3817	161.1140	176.7529	118.8204	216.2481	281.8817	110.8331	115.0785	226.1109	44.3916	514.6872	101.7104	239.0667	101.0537	371.3532	191.7040	223.4445	111.4369	226.3412	170.1357	194.0659
Malonyl-CoA 426	73708.8795	65767.4484	58908.4592		62469.0738	66034.8808	88561.0881		93089.4110	91628.1830	79043.8411	57156.0382	62150.7294	68978.9573		72347.6661	35402.2750	84150.6623	68342.7780	61943.4357	84823.2993	63838.6095	59146.8045	56241.4906					86.1060					37.9230														45.7232						
Malonyl-CoA 428	157981.0563	147721.6961	138690.6093	316.0297	159986.7010	161584.5570	175732.6996	179.7636	212601.9563	204891.0943	196352.9063	134781.6115	149335.4986	158844.1910		185166.9000	83443.5659	197338.4989	158614.1084	139443.1906	197482.8953	118088.6761	134874.4308	128629.2838					31.9402			44.7740																138.7688						
Methionine 104	104616913.4000	99679611.3800	105201236.2000	50665895.0600	103448700.3000	103347623.7000	109280445.9000	51745200.9400	107390232.9000	141495160.3000	109014509.5000	97435770.6800	100389824.5000	98943742.6900	53944398.8400	176706997.9000	147801027.2000	191307959.3000	102450021.4000	102012622.3000	105572512.6000	101469039.6000	104375129.8000	106177600.1000	51185385.1000	51485521.6100	47324567.3000	34795967.4400	48095605.0000	67679522.4700	71414344.3900	72303562.1800	52025916.2600	54137560.8400	74889645.1800	73427922.2700	67751350.8800	77981450.9700	77528634.3600	76756915.0700	55201765.0600	55523814.7400	63866199.2500	51633258.7400	49366771.7100	3602.1411	34897.1197	76664098.0500	73118965.3200	73293545.8000	80482608.0800	82644447.7400	19507.7206	6132.2061
Methionine 61	53635092.2700	49882602.7000	53138207.3800	23668663.6500	53355779.8900	52333194.5600	57907018.4100	23358833.7100	55674513.7500	85592307.6500	56825037.9500	48575877.8900	51418535.9600	49673831.1000	24000526.0400	119100164.8000	86943163.6800	131649256.1000	51758726.2800	51531557.3000	54897881.4400	52509257.8400	53634936.2100	54565651.4000	23501620.7700	24408315.9400	22132648.0900	15402382.0900	22371863.8800	31819404.0700	34003008.4700	35395325.6100	24396419.4300	25483033.3200	36819713.8600	36615169.6100	32401933.1300	38661135.9900	38411321.4600	37819907.3900	25309958.6400	26280264.1500	30402843.8600	23753426.1800	22724810.4200	427.3623	4950.3469	36896799.3700	35111913.8600	36332384.6700	39811825.2200	41563375.6000	5390.1376	1566.0141
Methotrexate 134	208.1089	195.6717	183.0807		169.2027			340.7836		391.7135	180.6281	179.3112			163.4992		654.6269	347.2464	201.2715			265.5896	186.6009				189.8893			140.8174	164.2916		138.4916			153.3842		331.3825						139.8507		263.3686					2099.8835	151.4842	1090.5443	1223.7056
Methotrexate 308	5188.8421	1464.3023	3059.2644	359.4905	835.3526	2558.7287	1413.9976	1531.9445	1173.7347	1523.9193	2610.2779	1402.5460	1294.0337	5020.4037	1046.7020	2192.2435	3520.9472	1912.2127	961.9493	1019.6508	1076.8626	2494.5675	1030.8203	1566.0845	1272.1475	361.7774	1364.3715	867.8474	1109.9228	1007.8373	1517.7991	849.9923	276.3908	2170.8029	1385.6781	523.7672	352.6939	991.3650	1291.6010	736.8184	972.7779	1653.7624	977.0707	1282.6603	912.9361	1326.8850	818.7998	666.5398	1295.1902	1551.2925	8118.4560	792.7411	6381.5451	6976.8944
Methylcobalamin 147	805.7240	1357.0055	816.1152	157.4122	768.3468	729.0662	2194.0864	138.4644	1420.7284	637.8197	1205.5336	1108.1096	928.0183	1591.1392	155.4892	807.1693	1258.8176	650.8125	636.7480	1273.2037	781.4338	796.0581	979.7394	2065.0362	264.9428	95.9037	182.9971	260.4799	139.6515	189.5285	129.7902	368.2094	153.0168	171.8694	141.1763	145.5019	181.0444	149.7159	156.5664	120.8399	284.5645	118.0802	130.0546	225.8334	154.8844	183.6033	65.6496	136.6655	87.0089	96.3528	376.0673	192.0693	71.4108	107.1042
Methylcobalamin 636		66.0989												18.9301																																								
Methylcrotonyl-CoA 408	136142.7584	123577.9991	129429.3609	290.9830	152853.5706	155879.1489	166601.5514	211.0578	94735.7407	35515.3118	73556.7341	146241.4597	165394.2226	136741.9337	271.9773	23259.4403	16446.8309	31855.6699	162910.6221	141175.6639	110957.2008	139360.0230	146937.2177	134220.3669	619.4460	90.8346	316.1174	271.7579	90.3472	215.5467		106.2944	102.7028	86.5669	290.4034		94.5763	320.7332	107.4631	178.7997		102.4341	311.1558	108.7458	100.0112			106.7422	199.0116	274.0424	96.8952	94.7359		93.3925
Methylcrotonyl-CoA 79	1222618.8880	1136565.3810	1265247.7670	2213.1343	1335113.7730	1324209.0160	1554667.1670	3436.3973	841298.4911	335231.2307	636104.0389	1329082.0960	1357423.3320	1268166.3780	2183.2400	209782.0939	118596.3474	301549.1079	1287076.2520	1420864.1250	999784.2688	1298705.0200	1270969.4240	1333388.7400	3516.4457	2525.8310	1301.9165	525.9920	2027.9808	2279.6225	1622.3810	1436.7615	1792.7709	1324.1388	1171.0574	1707.0913	2164.8063	3072.7862	2919.9091	1830.2036	1082.5042	7965.6213	2384.4832	1760.7060	3606.6620	1270.0646	475.6604	3133.2867	1270.8555	2771.8138	677.2744	888.4706	673.1035	653.4188
myo-Inositol 161	14631359.6900	14081162.4600	15215068.1500	2177859.7340	16095524.5800	15927177.8400	17500202.3100	2153626.7830	11984049.4500	11969169.0800	10876654.6800	14263671.1900	16778782.3000	14917963.3400	2128364.3810	11866640.6000	12286632.0900	11966391.1300	15428486.7600	15513327.6000	14719646.4700	15257075.4400	15934199.2200	15403817.8800	2086817.8460	2053746.4760	1916582.1770	1613225.8000	2107794.0220	2041774.7640	1996821.5810	1980773.8010	2006130.1710	2041083.1970	2040267.2760	2064609.4910	1790249.6100	2011818.8740	2212329.9610	2090212.6230	2112672.8780	2095661.4870	1999197.4070	2143349.9630	2062905.6710	13300.8513	28095.2756	2200679.0990	2083528.4510	1976654.5910	2018908.5610	1956177.3420	11418.3262	6558.2083
Myristic PAR	791567.7975	587163.4849	621912.5767	141914.8299	878838.7005	650740.3709	737251.3844	163273.8496	597680.5772	589272.2409	579006.1805	579495.0579	862162.5851	750464.8835	161844.8047	390082.3564	623541.4214	393227.4236	598170.4821	601220.6785	669164.9263	719449.0397	740435.7389	647443.9149	190753.9427	162275.3194	151027.6636	140228.0167	173777.5738	124343.5152	114548.6814	82977.9781	163326.0782	151121.7068	88017.0116	101111.9066	69267.5063	322272.9706	292894.3061	319908.5811	151667.4297	156353.3197	146062.1232	177380.5581	165537.8928	38161.6028	35869.4530	111626.5721	125756.5807	110838.0585	182281.4597	146768.6699	144121.5671	37989.2931
Myristoyl-CoA 408	113968.1072	77909.9179	72493.3419	315.0955	48252.0363	60036.6907	85480.7431	324.0238	48205.7542	70536.6773	52750.6291	45158.6800	86096.2008	102896.2263	396.0135	27714.7161	21051.7770	42644.4557	64511.9248	66599.2017	58704.4629	67387.2526	77635.6979	50760.8803	648.3238	161.5136	349.5619	485.2640	214.9672	241.6604	437.7669	943.6904	295.3924	621.1946	512.4914	429.3940	437.8341	501.1441	530.0951	686.3825	471.9827	462.4687	946.7880	393.9164	567.7296	345.3178	484.7705	413.2917	435.6133	324.2777	509.1391	472.3131	309.9786	780.4038
Myristoyl-CoA 428	154111.3805	91086.0930	109413.7964	80.7721	94264.8429	96195.7242	127909.9134	241.3190	101865.6675	113097.2786	81718.0743	84601.8108	121694.7801	150664.9297	175.8814	49402.8197	33629.5013	51219.4008	84094.3818	89171.2462	83527.2860	83966.3164	107773.4446	90136.9771	253.9236		85.2261	87.1912		162.4436			79.1922		86.9162			177.2652		176.0588	329.0790	79.1810	265.0728		80.6012		346.4072	159.3346	157.9964				347.5112	82.5673
NAD+ 273	12213867.4500	11867563.9400	12923969.9600	866.9765	12970184.0800	13045502.1600	13645601.6900	647.3042	10541141.8700	9955937.0640	10942549.9100	12220594.8400	12702189.4500	12783872.1800		6686015.5490	4070778.2340	8288490.3920	12141082.8500	12292414.3700	11573336.5500	14434680.7300	13121973.4800	13452424.3000	1397.7074													1494.0180	581.5321	411.8948	303.1495			357.1677							99.8896		601.5591	165.9103
NAD+ 428	63096820.5800	68390046.3400	69281182.6600	14436.3880	70562906.2500	71030941.2600	74185207.7500	5791.8516	60579967.7800	53472929.2300	56673755.1300	65894228.7800	68716535.6700	66144800.9100	7147.5253	41333274.6100	24989164.9100	47784790.1800	68054472.9700	69456575.8800	63063264.2200	64669105.2100	69321540.8600	71262926.1200	16968.1921	1891.5212	1036.7657	396.8807	1309.4679	1105.2496	593.9689	1959.6264	1281.4235	926.2076	2680.6807	906.8202	400.4231	32188.4805	35978.2155	31440.0660	1926.7524	940.2988	1527.8337	3038.8623	1544.6812	484.7502		2594.8096	585.9754	553.3802	3321.5790	97.5003	2843.5577	1189.9980
NAD+ 524	48141244.3500	51065828.0100	54374487.9600	6194.1400	53637637.0400	53729758.9100	56644062.6300	5619.0097	46192643.5600	39208465.3700	42868111.3400	49924282.3300	52568480.4300	52748140.8900	5295.3882	30039147.3500	18457707.8900	36264782.5900	50939451.0900	49344004.2000	48217894.0800	48474205.5500	52412936.9200	55337588.9600	16074.2888	5600.0752	1691.9403	1315.4120	2427.6782	4699.4929	3467.1980	2643.0913	1797.3324	3514.2763	3687.3231	1736.9884	1164.9548	24609.8370	24215.9493	22399.3359	3375.6537	4572.2391	1482.6375	2173.0226	2132.6160	1053.6772	788.9059	4186.3724	2932.7240	1040.8669	2818.1969	1428.4738	2659.3550	2152.8885
NAD+ 540	54875247.5700	53452120.5900	58214906.6800	5468.4806	58272443.6300	57586182.7400	60773000.1000	7141.8306	48793539.8300	45012988.0900	49203503.1400	54981018.5900	58317380.9400	55726714.1900	5850.0352	31345842.3200	19050848.8400	39652130.6900	55067285.3600	55528162.4600	52849290.5600	63022828.4500	58922379.2800	59985321.0400	17850.2023	4961.1624	3584.8640	2711.4761	1728.1736	4988.9708	1482.8646	1418.5146	3283.4245	2300.9433	3233.5128	2957.0929	1535.8835	22345.3437	25988.1679	19556.2740	9421.5474	3413.1505	4799.0938	4226.3646	1912.8685	1948.2167	806.8351	1894.6905	1676.7117	2286.8412	3880.8961	1711.3375	1803.5436	2015.7537
NADH 335	3167808.7290	164505.3600	433813.1872		889115.1228	345151.1648	392817.9871		842048.9732	667202.7762	687707.5813	228339.9420	1175340.7300	1022506.7380		496153.1088	262714.3622	351729.9278	653305.6780	784684.8167	1414033.0600	1638959.9400	1705005.1010	676912.9472																														
NADH 348	1385051.0920	139086.6979	286306.6865		504298.4601	238957.0772	253082.8802		449327.0104	410788.1112	393782.6565	172182.4412	673266.4163	553113.4109		274316.5678	174673.0456	204730.7044	396086.9477	465389.1877	764695.6623	740735.5043	931673.8393	383679.0714	292.1880			89.3836																										
NADH 408	10554056.9300	698450.9965	1563275.3960	510.0036	3113102.8480	1262438.7910	1447092.3330	463.3420	2869026.4500	2238596.3340	2280054.2910	893784.3462	3987723.3560	3446638.8900	606.8098	1745870.8460	940600.3474	1197608.3200	2378944.9070	2689271.9640	4604648.0150	5612726.0290	5928694.2390	2327979.3890	638.1717	299.3676	581.0509	380.7715	611.5594	596.4801	1558.2982	285.7571	382.2235	935.3045	550.0094	395.5056	850.1164	280.6738	287.2109	574.6640	404.1855	199.9933	521.2838	1002.5403	365.6780	456.5588	317.9149	364.5571	489.0943	282.5309	382.7075	473.1156	811.2295	162.5645
NADH 649	3410879.2060	221617.9508	572000.4293	659.6015	1121172.8130	450923.1961	506133.9971	2688.9398	1049016.7990	938251.5329	865376.8770	316740.9353	1482721.7280	1277017.4470	617.7247	658415.7012	409821.9872	411029.3249	867483.3799	1013938.7520	1931811.5430	1757298.8260	2190868.8780	826832.7129	2067.7349	1076.0886	517.6290	617.1431	381.1344	687.5131	1087.7857	512.6466	799.8099	993.4673	504.4142	297.0869	594.9713	682.7100	816.3410	187.1415	1114.2186	1792.6806	1346.7662	779.2081	767.8657	407.0925	189.0556	288.2219	596.7712	758.1562	482.7284	1228.1061	285.4488	552.7499
NADPH 328	10466.2766	15335.4349	79948.3854		435415.9826	13873.2802	13252.9554		12296.0867	81310.9777	140365.3863	215885.5218	479786.1132	7373.7076		19418.2513	39562.8766	14123.9726	314707.2580	478027.0742	499514.0499	571691.2419	527911.1607	379991.8573																						36.5367								
NADPH 408	64122.1278	73479.8064	324047.5798	574.8153	1952564.9830	79024.8023	85059.9998	150.8240	71246.5239	351512.5427	603149.4880	976609.4206	2107930.0350	55972.0399	236.5719	100459.1815	171445.9224	58662.1605	1397966.0400	2076791.6000	2268632.6300	2575128.9080	2280021.2080	1701267.5570	442.7916	134.4200	180.7400	181.9358	161.0207	124.2240	301.9937	183.7074	160.2077	190.9079	260.0048	259.3548	247.9267	257.0772	246.9578	295.6692	138.2887	261.5420	120.0999	191.6373	163.4906	177.7532	72.9898	163.5808	167.9888	226.2456	81.0892	111.3392	207.8025	113.2548
Niaciamide 106	402575.8050	359732.4620	371961.7653	388546.8556	320604.1653	365640.0860	395325.6375	443112.9460	293256.2672	283988.8466	291917.6020	264923.8515	243232.5325	287743.5262	421549.6696	359258.8818	314939.9054	362785.3309	288085.3857	290630.6306	224153.2795	362609.9275	289315.1866	375937.1184	472450.9321	457050.8969	441876.3375	285138.5774	450221.9308	533401.6311	488776.2211	575431.3455	405909.9342	423100.0637	612564.1617	607509.0539	553163.1717	645788.3089	674573.8434	649641.8961	474481.1153	467436.4720	512007.5278	518653.3542	469017.2283	14507.7270	12373.8058	484655.3135	451649.5490	530399.6282	1297272.8010	1366287.0010	8913.7225	2423.6320
Niaciamide 80	20160355.0000	15713290.3100	15481934.1900	16592533.9500	13437059.3700	15389713.1000	17013399.9600	16674410.1600	13856906.3800	12267731.1400	12586465.1600	11312825.3100	10388987.7300	13964791.8900	16765705.6100	15953717.8500	14604893.0500	14891901.5400	12517847.4600	12661198.4800	10372157.4700	15519765.8800	13088051.6600	16246746.4100	17908052.9100	17716688.5000	17554429.7500	11825699.5700	16470246.1600	18156534.9800	18446281.5000	19871538.8100	16287083.1900	16648033.8000	21247073.8400	20280667.5200	19878637.1900	23763341.7500	23700523.2800	23425141.6600	16830473.5400	17265102.7400	17962769.0500	19413544.5500	18936905.9800	68649.8206	57389.9331	19768601.1100	18576690.0200	18852945.5300	35470920.2800	36056955.2300	180881.2056	9019.3995
O-Acetyl-L-carnitine 145	11230344.5300	10711333.9000	11332343.0700	198627.8589	10788421.6600	11510172.1800	11832690.9400	183322.7873	10163823.1100	12201910.3000	11525359.9700	10494477.3900	10829161.9000	10818515.2900	198147.3558	7401005.9520	4649306.1380	7532498.1080	10641994.0800	10695199.6400	11376050.6000	11682215.2900	13189838.0400	13411379.2300	179823.6788	179124.9873	184925.1059	114602.5476	166617.4506	250648.9608	227531.7863	171358.0115	205904.7519	193628.1324	120415.1412	153645.6403	108519.0124	132303.9471	123847.0306	133425.8666	198829.6014	196554.8901	235644.4043	201177.6246	185485.3009			3677.9794	3101.8948	1936.4927	51.6494		6916.4933	489.1885
O-Acetyl-L-carnitine 85	299291004.2000	296580035.9000	301951156.7000	9374687.0600	293980320.8000	306107902.8000	309514043.2000	9627253.9150	288269169.1000	306774627.6000	306730859.0000	287394498.2000	295527179.8000	302759574.8000	10180499.4200	253966021.4000	194129516.1000	261216036.6000	293525429.0000	294392238.9000	297523390.9000	298721332.9000	314930220.2000	320552364.5000	9391719.9480	8705545.9040	9711019.9450	5705958.1680	8669812.7780	11756761.4700	10916043.9100	8605895.0570	9883530.7580	9872178.2000	6862205.3260	7316985.6220	5552883.3880	6864600.2790	6584066.5430	6371147.2250	9876154.5510	9621774.1640	11306374.0800	9895004.8790	9316156.0330	2184.6357	836.0973	86170.3146	85712.7283	84564.0412	1052.7524	3242.8853	143112.3274	2197.7879
Octanoyl-CoA 79	21008.4269	25121.1061	18715.3666	316.0114	22913.4882	19750.3707	34020.3426	653.9563	18493.7714	12797.9155	14068.2655	19962.7745	15944.7847	20311.3967	443.5286	17632.3920	17149.3959	12149.7836	12048.9535	24286.8518	18030.5860	20347.0508	16808.5607	23213.9709	959.6131	619.4173	307.4961	325.5512	204.6635	256.5257	787.1812	378.4900		452.6306	202.3502	605.0946	417.9064	1038.9096	404.3027	927.6471	298.0895	104.7802		543.2343	242.7398	281.6512	296.3322	203.0784	340.4947	512.0911	406.7055	93.1748	1307.7628	286.1743
Oleoyl-CoA (18:1) 79	737717.6914	333116.5862	333762.6093	869.7571	390414.3429	426784.5881	485066.9384	743.3844	262498.1533	370687.0874	217733.8244	269407.6707	433775.3973	652611.8601	1135.5596	124216.9607	64405.7550	148194.0642	360310.4536	286106.4887	293450.2049	433586.2669	292024.3204	329819.8187	386.3416	390.6468	1011.5268	701.4345	389.4453	243.2212	790.7216	724.0621	475.1425	862.3682	877.2937	785.1025	667.1372	399.2171	719.5189	630.5703	395.5478	790.8763	525.2122	606.1999	753.0408	467.5392	405.7449	768.9023	429.6699	544.4801	629.8095	724.1360	315.8177	587.6660
Ornithine 70	37033741.2700	33439666.0900	33445014.6200	17918926.7300	42361602.5600	31719336.2900	31586729.8700	18125465.3000	29365641.3400	22169576.0800	15906011.3400	31034847.6200	26861319.4700	24299259.3200	19808132.1200	46339762.2700	30000803.2300	37531976.5500	33075124.6800	29071365.5500	21148996.0200	36374268.5500	42451792.5200	37935452.9900	19713506.1500	19116158.5400	20244810.3300	11124590.9900	18171621.0500	16945158.1100	12210333.2500	10775897.8300	18665977.6700	19061816.9000	9431495.7040	8932591.1420	7204526.5520	7415767.0510	6858125.0520	7054846.4640	21480093.4200	20214322.9100	16842484.6100	21463323.7300	20253498.0100	25900.2341	25133.4756	1062512.9160	941460.1830	1007913.5610	32171.0022	56083.9160	59763.0134	17559.3514
Oxaloacetic 87	186673.6377	352492.4307	300412.9979	24305.8270	175779.5153	403766.9365	359590.1662	15773.6254	104972.5312	70490.8513	67670.7351	295560.8289	248193.1575	276378.5737	18477.8734	2290.8362	6169.7267	12584.0474	282677.2801	149064.0707	155509.2015	98543.3857	163084.2536	225612.6891	13467.6640	1559.6921	1312.3967	8982.0748	1147.5119	3590.3675	733.4881	2007.2139	112.8467	678.1124	290.0257	5272.2228	4105.5565	954.9800	1047.1682	545.9274	6149.0860	10200.8652	819.8071	8274.4967	7825.1490	1242.8888	999.2689	1343.9176	6602.4353	758.3874	4696.1616	3795.6998	1849.5993	3016.3451
pABA 120	10269.0672	5099.8546	8528.2547	2011.8707	40579.1730	6499.5023	10745.9082	5115.0264	13803.6731	17770.3000	4942.0824	4295.3482	6106.4073	9198.1509	3362.4356	139062.3777	200136.9734	87078.0545	5412.0221	5538.6279	10218.9381	4182.1505	7569.1138	6127.5927	7033.2420	11495.7863	3609.0395	10081.8751	7826.7890	6422.3741	14387.0511	110110.1911	7299.6351	6749.7209	275145.1557	195924.0383	298497.8856	616603.4286	649162.3429	633270.1064	8660.0092	9504.7528	7001.9311	8169.0301	6141.8923	3673.0212	3475.7461	781547.0259	724103.7105	745407.4006	64800.9641	65430.9444	23196.3216	7101.9131
Palmitic PAR	14856742.0400	8649306.4030	9704656.1240	7147918.2740	17140973.7200	11056647.0100	10440096.8900	9522734.4190	10554915.4900	13246917.3000	9554221.2030	11164027.0500	20627136.1700	14606603.4400	5608592.6560	9472258.6200	14456804.7400	9022154.8530	11187306.5100	9551547.5600	12490470.2200	12208586.0300	11682297.8600	10091313.6100	3568200.9080	5244749.6760	5312243.1050	12646599.6400	17966073.3000	2734610.1730	6712429.3720	5692033.7250	4073806.7650	3268960.0090	5132670.7600	6314184.3820	7232456.9250	9687849.9250	10558658.3800	8662130.7880	3176184.1670	8440785.1520	3718681.4290	8011601.8950	8132088.1510	469381.3912	439889.0297	5752620.2560	4859573.6400	4623694.5510	503129.1720	387119.7484	5677001.4360	684870.8296
Palmitoleic PAR	2896754.4310	2083188.3940	2185330.6880	419038.2260	2572752.9340	2526440.5160	2687402.9910	424426.2033	2461304.8680	2094086.0790	2209827.4230	2256340.3440	2873560.7180	2826734.9950	399929.7496	1836633.9380	3451087.0350	1713346.2950	2490196.7490	2501333.8740	2577232.3690	2514358.1630	2432882.3620	2410814.9410	369428.0164	382715.8136	356963.4658	312346.9792	435905.4139	332199.3856	350587.6574	297212.9850	393076.4927	417134.4893	309549.8597	338114.5901	346551.1585	3496188.7720	3471870.1360	3562942.5870	419579.4015	449072.8020	380359.4119	384339.7281	376019.7258	56945.0201	38810.8087	426289.1498	416860.5816	443112.8948	24294.9045	47928.7934	271018.4156	112026.2918
Palmitoleyl-CoA (16:1) 79	402546.5688	216308.1829	194141.2970	1050.5265	228578.0730	213327.4975	297430.6842	544.3808	115120.6509	155112.2926	102624.0256	212474.8057	270550.6911	403933.4532	340.2470	62349.6953	37652.0960	73222.4707	204429.6549	180932.2106	137620.6461	276312.6612	229145.4340	203218.7942	235.5707	646.6325	403.0496	511.3209	636.6555	293.3810	504.2003	492.7059	437.5806	903.5942	872.8849	1106.8159	1013.1056	481.9776	549.0800	340.7223	166.3492	393.8776	275.7216	719.2804	328.4383	687.3492	968.7700	517.3422	1423.8619	331.8438	614.1794	344.0570	540.5529	1324.3138
Palmitoyl-CoA (16:0) 79	750555.2844	318455.8218	456123.2493	408.6024	388863.3887	338070.8124	475381.7225	395.2450	297523.9879	427733.4406	281956.6543	280660.3630	398670.3996	548838.8197	971.5063	124880.7415	102992.9279	189551.9978	321076.6676	331373.3183	362206.0252	506933.8661	439716.8863	386623.1759	506.3625	552.4840	559.4389	543.2338	405.9368	685.3361	279.0781	649.6546	848.0910	1121.4467	1014.3093	711.7108	966.3995	527.0782	162.8114	1269.4533	863.8550	429.7227	1002.0277	251.5154	532.4876	293.9889	1264.9701	513.8619	774.0692	311.7985	457.3410	514.5526	906.2228	619.0638
Pantothenic 202	19147990.0000	18734718.2600	20195140.8700	3368378.4780	19017111.9000	19297740.1800	20744604.4400	3307754.6170	15788019.8400	15339992.5900	15417082.1300	19237700.7800	18931345.8100	18866316.5000	3360225.1300	8040831.2760	4199590.1030	11682930.3500	18184913.8300	18203216.0700	15554879.2600	22146034.8400	22277615.0700	23182049.2900	3428668.2090	3276110.4760	3285267.5200	2247133.5240	3184370.9470	3647640.8010	3386441.7340	3604956.4340	3492078.6970	3284964.2980	3644186.6080	3680203.3430	3448900.5600	3803236.5600	3736989.6780	3804317.9760	3227478.6400	3416607.3700	3592458.0660	3319575.3360	3290079.4740	453708.3380	465247.1940	1739988.4300	1678478.5230	1676414.0990	13363087.9400	12154752.1100	344078.7330	337365.6035
Pemetrexed 297	1250.5133	438.3121	1029.9290	760.6238	1717.6945	1439.5937	866.1376	1703.6710	635.9498	485.9527	830.1962	975.4175	487.3849	994.2210	733.1727	738.6598	541.8555	301.5932	628.5299	630.6891	240.3317	427.6036	1082.8498	1032.7381	978.9119	1449.2363	1477.0328	1478.4584	761.1085	428.6675	570.4945	1795.2617	1078.6914	643.6160	2045.1545	1123.6439	1502.3788	958.3866	1691.6354	875.1380	371.2352	767.0400	387.0429	774.6503	1841.3563	1540.4329	2288.4538	964.3131	1108.4270	1887.8780	1107.7623	922.5097	2304.2611	1567.8852
Pemetrexed 321								436.6259	659.6637			225.2488		238.6208		287.0441											190.2791	554.3059	187.3308		570.5567		177.2701	178.2259		214.0936		179.7844	188.3559	346.0220		191.4956	185.8849	371.8915		160.2954	354.0350	191.3704			193.8894		529.9468	175.6011
Penicillin G 289	14942424.1700	13182405.8700	12027940.4700	31318560.0800	11965008.0800	12431951.8900	14942857.3500	31082719.0700	11149999.5200	8918956.2750	8272371.4890	9594438.2500	8603896.5760	9408522.5760	30800551.1500	9680030.1270	12090171.1300	11879797.1900	7594512.3680	10013552.6400	7542673.7760	11646753.7800	8106168.6520	10107710.5500	30701832.3400	31834359.0800	31227807.5500	22100251.1400	29503709.3100	30646279.2300	29317551.7200	30087583.0300	31418891.3600	30777489.8300	32378255.8600	31119552.2000	27930957.4500	33888700.8700	33670815.4300	33637836.6500	31410803.1400	30854784.7000	30253474.5600	31903591.4700	31631420.7800	5802.2000	6719.5000	49114187.9600	46583606.1700	46404032.4200	2596.5000	2428.6000	4542.5000	3479.6000
Penicillin G 289 POS	42299556.4700	38362885.0600	38293412.7700	87600123.9700	36722632.1200	36506845.3700	43301908.7400	83214471.1900	38295677.2700	38821395.0200	35757805.0300	30697154.7500	28553091.2600	30083338.2500	87792421.2800	44350723.8200	51188667.1200	46659489.3900	28624406.8600	34289357.6000	30784772.8600	31877198.2200	28267696.4500	33300064.7800	85296660.8700	84616815.5700	79088390.8200	71051331.8000	85755528.6900	85515875.6800	87852760.7800	87826114.9100	88264004.1300	87339577.1600	88551449.3800	88394514.4600	82832985.0900	92219259.1900	89929894.9300	91679407.1500	87571083.0000	84210504.0800	85686533.0700	88018920.3900	89232314.2600	2398.1000	3100.8000	105916178.5000	99520667.8700	98039612.6800	1860.8000	3792.8000	1197.0000	3034.8000
Phenol Red 195	1936882.7000	1736707.2000	1644926.0000	7320790.2160	1552992.9000	1563854.3000	2291637.6120	7556873.3830	1523084.1000	1384316.3000	1399145.5000	1142484.0000	1071219.6000	1199736.8000	7187057.3060	1727755.9000	2407894.5460	1900595.1000	1039520.8000	1402176.3000	1009664.5000	1341725.2000	999163.1000	1346757.6000	8083141.9210	7308211.2390	6864648.1800	4338418.4520	7243652.1250	8115861.7560	6669899.0320	6875019.4230	7203175.9320	8129032.6060	6986652.6940	7566013.9720	5577876.7650	6829753.7690	6703927.4290	6209365.6680	7043998.7430	7122257.3350	6708258.9690	7442296.4680	7484575.2940			7048100.4970	6718382.3090	7128980.8090	14397790.9700	12548229.6700		
Phenol Red 93	3135283.5700	3023033.5170	2500805.0960	12526616.6100	2588257.0450	2607576.1310	3409599.1120	12088599.2800	2502388.9000	2345610.6700	2206659.4000	2038793.2000	1669618.5610	1855376.5170	12588114.7700	2945490.1040	3783325.2360	3191679.4770	1831517.9000	2153798.5800	1659263.0000	2224224.9800	1494938.4430	2158262.2000	11838684.2200	12867709.7900	12084194.3900	7847775.0350	12216396.4400	12054953.9300	11221322.0600	11371406.0300	12239440.2600	12232714.4600	12331571.9300	11553260.9500	9409177.0100	11008363.7600	11044041.9700	11209927.9100	12158206.7000	12233736.6500	11605003.8000	13119893.1400	12657587.7900		486.7000	11831221.3300	11500983.1700	11880154.1300	21100304.3200	20370075.4600	1018.7000	407.6000
Phenylalanine 147	18493444.5400	16668501.7600	17265148.5200	6017457.7960	17864304.5900	17756471.6100	19437902.2100	6190619.1270	21128605.0500	44676034.0800	22033185.7900	16512677.5800	17857000.1700	17035067.1400	6597592.7670	80224097.0400	44736519.7200	95834295.0700	18741696.6400	18216856.6500	21286165.3400	17879708.9000	18343843.5600	17853130.0800	6139409.6950	6298791.2040	5683339.1310	3813459.0230	5849634.1130	9602502.4250	11065545.1800	12481839.8400	6193519.1650	6607143.2920	12834229.3400	12896749.9400	11080789.6200	13225174.4200	13320120.7100	13079130.0900	7197264.8430	7872088.4440	10240158.8300	6015822.0580	5598289.4030	2048.4855	1808.1511	11980693.1400	11611934.5200	11410892.6000	20261348.4100	19281630.9900	12554.8723	3850.2419
Phenylalanine 72	7472021.2770	6738606.8430	7067441.3660	2551373.7830	7240938.9150	7208120.8810	7708565.3280	2597968.6690	8536273.0030	18226972.6200	9142306.6700	6467498.3640	7127449.1480	6754815.9640	2700145.2260	33878366.4000	18555467.4800	42642349.6100	7544893.8610	7314037.3420	8764315.2800	7306125.4860	7420702.7910	7234383.7640	2521129.0680	2569078.3060	2327797.2670	1605252.4580	2347759.1200	3978850.2750	4585224.2520	5099121.8750	2532128.3340	2733914.2160	5215397.3590	5259829.8210	4488647.1480	5368563.1350	5529023.6120	5307017.4680	3013073.0590	3197951.6040	4057359.8610	2479056.1390	2330694.3390			4921893.9520	4622881.0260	4734303.1120	8722459.2120	8422426.3010	7901.5617	879.1193
Proline 70	53193359.0700	51213099.1400	49797992.8700	15902730.7800	51144280.5400	49356521.3700	50477644.3600	15219724.8300	47115557.4600	24517156.9100	40643310.3600	44756181.2000	47498275.4300	43697685.2100	14900129.0700	33538820.8800	30642454.0600	29832210.9600	47324282.4200	46316342.2200	47198837.1000	54351951.5800	51531431.1700	51169265.3700	16163057.6200	16116823.4400	15708987.3800	10268148.2000	14632380.4800	15609527.7300	15024286.4500	16024809.7600	14941605.0000	15254165.6700	16580911.3900	16001474.4500	15290956.7100	19153549.8300	18737946.0400	18847473.8100	15434776.4800	14588474.0700	15353332.3200	17132896.0900	16044530.5700	3324.3579	3160.1135	19259656.5400	17957174.2600	18271084.8700	17260700.4800	15872479.8900	33020.4463	29557.6702
Propionic PARENT	3078226.9300	2837392.2730	2705509.2120	362479.4472	2631949.4550	2640085.8720	2957588.2540	1195203.8880	1447165.5780	38863095.2700	423729.3383	2282561.2240	2300592.6450	2152384.1320	1037053.1610	2636.7056	12687.0170	16973.3072	1905014.4970	2183876.2790	1666510.6220	2850259.2840	2720271.7600	2804650.2550	1420561.1800	1351085.1360	316515.6709	6013.1323	1153421.8550	2223.0094	451249.6652	275166.3699	396341.6535	402671.6844	268678.8925	222121.6108	3262.4255	2246.4646	194796.4320	178607.2487	6371.6369	1580.1668	765899.0019	443222.7489	1423574.6220	6825.0389	3894372.6630	50305.4558	14497.3461	32045.1380	113263.9801	75758.0188	3751.5940	19505.7943
Propionyl-CoA 408	60560.2953	60086.4887	56882.4659	485.2336	57485.9889	61236.5081	69345.4580	848.4166	71486.0396	39549.4573	60484.6208	59608.9042	67432.5330	69764.8301	671.2716	14056.1953	8121.8896	28623.8158	66194.4185	60347.0871	74022.3534	56238.3143	56695.4247	61607.6692	293.5789	899.8654	177.8621	850.5679	557.0292	2037.3103	228.6382	398.3066	557.1933	566.6402	248.1450	1591.7753	223.7664	192.4638	191.2222	346.8187	390.8801	794.0992	227.6690	415.5247	309.1292	334.2025	424.4249	189.8882	442.7249	330.3997	548.8670	515.8197	283.5084	438.0967
Puro Heavy 121	2708.9420	3443.0563	2752.1270	661.8592	2958.2543	4308.4580	2165.2388	2260.8739	2057.3565	1663.4638	2391.0113	983.3114	6306.5036	1656.6126	1753.7217	2878.9595	1300.7872	2916.4253	1631.9073	3836.7403	1467.2839	3643.2948	2388.8671	1923.6643	2518.4504	658.1564	1448.2867	819.3085	1347.3949	2435.5870	2500.7411	1743.1556	1324.3693	982.5550	662.0892	827.8133	942.2430	2267.5719	1337.5847	1839.1554	2842.1757	1322.5044	1024.7124	823.1919	1373.2856	814.1731	2506.2842	621.6410	623.1549	613.4918	1050.1317	620.4136	1631.4276	818.5406
Pyridoxine 134	15504434.6400	13740187.1800	13654290.8800	17007171.0600	13485254.2400	13119104.2500	15773405.6300	17233549.4100	11933988.6800	10409152.4400	11223538.3300	12232128.0900	11487337.8400	11169438.6300	18685630.0900	10518544.1500	12297872.8000	11314823.8700	11306878.9700	11800672.0200	10414857.5800	12457452.0600	11097727.0300	12339638.8000	18233476.9100	17527376.3600	17740258.0400	11625349.6100	16766851.8400	17769874.1100	17383983.7600	16884692.7600	17649129.7700	18555928.2500	16533766.2300	16910778.2300	14258290.6700	18178294.9800	17877890.3000	18123783.1000	17712149.0300	16936728.2500	17132246.6700	18292744.6600	17266056.3900	897.0915		24114752.1200	23078445.7700	24347104.3600	46965218.8700	46254135.6700	13541.4885	1408.9985
Pyridoxine 152	19917101.6200	18042046.0600	17467175.2900	22580286.8900	17554164.2900	16891083.1000	20140473.0800	22117956.5400	15697091.0800	13691283.1800	14364981.6900	15572855.2600	15010065.1900	15117413.5800	22899470.0000	13550435.7200	15830424.5500	15064250.6200	14456633.7100	15475431.5700	13422620.5900	16500956.0400	14755373.9300	15728101.4900	23058286.1200	23860204.0700	22781452.2700	14643327.8000	21685072.9900	22795588.2000	22084356.5400	22112444.8000	22665866.7000	23724642.3500	21504110.1800	21036970.7900	18723613.9200	22857602.0800	23583885.8100	23197555.8900	22241502.2200	21886306.5300	21380095.8400	24287002.0800	21832309.6000	23144.6320	8913.9115	29229668.4100	30135881.7000	30740699.5500	57210618.6300	57695526.0800	27432.7830	6995.3415
Pyruvic 32	9956437.6860	8735875.5940	8416975.5910	2669959.3360	7746689.4230	7238182.6000	8100960.5350	2662608.7840	3552484.9980	1287937.9500	3730480.9960	4966183.4260	5903447.4850	6210046.0120	2500561.6730	273049.2781	190599.0511	681709.3855	4009304.7870	4124931.1550	3743801.4710	9096762.4820	9236479.1020	9004917.5070	2889849.0710	2919699.0850	2966509.1120	1806592.5840	2511749.5350	1615967.9730	909853.3884	301117.6596	2499261.6220	2471389.2020	168735.9278	204522.2685	159408.7157	234033.5275	236066.7184	242889.6780	2348369.2760	2069360.5260	1693351.4360	3162921.1740	3072540.2690	72535.4500	38018.7943	13446.1790	8602.5660	15721.3525	4664427.1970	4749122.6960	5848.5500	6200.7695
Riboflavin 243	17926.7435	10846.1402	14457.2229	7433.1404	16689.7229	12303.7223	18346.9023	7170.0609	12247.1674	12599.4781	14347.7289	13113.0751	14214.8903	12369.0929	6602.7353	19775.6581	20184.9407	16631.2560	10660.9385	12468.8649	12628.7419	16313.1226	13275.5756	13394.5277	7618.6489	11536.9329	5653.0754	6707.9937	42985.4300	9577.9742	7401.1013	9429.6409	6876.0207	8520.2970	12328.0603	7334.0783	10513.5569	12678.5062	10163.8053	10406.2898	10200.3219	7486.9901	7375.0132	8297.2531	8580.5224	717.1975	1265.3484	6900.5830	7013.1740	10426.3738	12658.0285	13715.6741	2089.0013	990.7267
Serine 60	44640813.8400	41776573.4500	41775059.1900	13739543.5500	45257385.9000	45928323.6900	48914996.7500	13894922.3300	49881329.3300	59541014.5900	43116721.1700	47144783.7500	49274476.7100	46770853.1100	13946102.6400	81997013.8900	51772081.0200	87189754.5800	52334637.7100	49979856.4600	50224140.0000	40948896.8900	42400465.0900	42362127.4900	15258342.7200	14807316.3800	13964384.0100	10690491.7900	14193503.3200	19067528.0500	23180601.5500	26284099.6400	15008967.8800	15284490.0400	28815994.4900	27177996.2500	23677332.6700	29145141.1400	30820398.4700	30481508.8500	13863640.0100	13314218.0800	17566185.3400	15586777.7900	14497487.0500	17539.4660	28529.5568	30847938.7800	26875572.0200	31014442.4900	23383813.6300	26088575.0800	296542.5827	80488.5766
Stearic PAR	569221.9752	347273.7975	387614.8946	242121.6492	649448.9242	415338.6199	402753.1177	235428.3783	481952.0759	536744.1018	441018.1760	408793.9065	591105.1109	531150.2979	220639.5750	407505.8693	565954.0635	382636.5723	438028.5253	396035.1221	498337.4270	491260.0798	424090.7036	379767.4578	117271.3668	210172.0749	176003.2483	226734.4323	355522.2076	153057.8708	240750.1667	214319.7229	197126.3827	161048.5932	245835.7731	277261.4826	223503.0955	425316.7086	434109.1747	389403.5828	161425.9400	244969.1319	187788.6350	251439.4932	235174.8662	59040.0239	45107.3954	277786.0014	263028.8599	293035.2699	88555.4082	83707.5653	330257.6921	78361.0581
Succinic 73	3653846.0250	3279509.0790	3424488.2610	448764.1575	3711252.8890	3514770.3900	3742437.3100	612771.2906	46463514.3600	103962873.1000	112496970.9000	3614063.2440	3829397.1090	3688130.4200	721359.9062	74395339.3800	61018817.9100	80623949.2100	6549569.3410	5728684.3380	43686880.7700	4455280.3470	4169739.5810	3873702.6650	494612.6623	466719.5325	469118.2122	325938.3023	545966.4983	4215558.2710	4684010.2990	4504601.2300	772598.1595	788593.5107	4472843.1600	4728560.6150	3492250.8340	2743911.0860	2844573.6960	2702482.8420	1831477.9260	2343325.5630	4203073.4330	531970.2742	499447.3986	22187.2976	34756.0534	148848.3609	155198.9712	167317.7903	73653.7500	59213.4856	48508.9320	26413.8954
Succinic 99	409735.6307	380574.2834	397392.4216	68174.7374	431869.0566	416667.5831	464919.4789	84277.6673	5712065.8580	15864647.2900	17761150.2900	444191.5863	443019.6201	438677.4167	91118.3631	10192822.8800	7817016.9250	11050316.4100	744260.2662	638416.9362	5311532.0490	511896.2315	479354.7714	421874.8939	69826.7472	67047.6954	61690.4651	48657.2565	72178.1300	480498.9538	547672.0795	529353.0835	89223.1635	85233.8107	535878.0248	568861.4733	416914.3551	318039.0320	333282.5230	308353.9079	222308.6976	276043.9352	501652.5198	69034.8151	62540.7917	8422.3131	9759.9316	21785.4494	28613.5559	16994.9898	16861.5025	16546.9993	13418.1360	5424.3335
Succinyl-CoA 408	73593.7581	62086.7998	50802.8823	142.7524	61005.5984	69025.0480	77186.9590	147.5327	55230.8308	45145.7895	42856.8388	73796.0866	67361.6108	80891.8557	211.0946	33937.6815	14982.0834	27695.0226	55874.8144	48731.0314	49831.6654	54945.5592	52166.3679	54627.2703	209.3566	277.7750	85.1590	146.0433	147.6976	77.4539	155.2126	217.6502	74.3605	195.2095	139.9330	140.9252	214.9198	129.7943	209.4385	64.0426	131.4583	275.7164		140.7424	451.5738	218.7428	70.3642	213.8815	220.1072	205.6713	385.3104	247.9737	265.5279	65.7727
Taurine 80	141414336.4000	141952923.0000	141739108.7000	3140512.8130	146312271.7000	144180881.4000	149353586.8000	2276332.5550	142284672.3000	122090742.1000	136861421.7000	141365096.1000	148651011.3000	141938636.8000	2394096.2760	103418292.9000	102530662.6000	102775525.3000	146302947.8000	147262852.4000	149567548.2000	145264661.1000	146285360.3000	142640825.8000	2890641.1290	2477930.2500	2328796.4090	1739470.7070	2368391.5200	3540963.1080	5571328.7180	8411496.4940	2353225.8030	2482582.4790	10469267.8400	12113851.2600	10066894.1200	14606034.3800	15473395.6400	15509859.4200	2430126.7000	2542114.6390	3418285.4950	2907085.8860	2259533.6670	1730.6304	1852.5639	398491.8661	282424.2382	285982.1158	116544.7390	105989.7238	32776.4338	13442.4545
Thiamine 122																																														438.5149	2524.0246						1251.1623	256.7061
Threonine 102	7312090.4720	7078566.6880	7357681.8130	8161177.3860	7634635.9280	7544890.7990	7760449.9800	8572180.4390	8787833.1440	12711369.5200	8628902.6780	7592538.2150	7982741.8410	7278485.3470	9313885.9480	20471604.3200	12988467.7700	23090410.7500	8271010.1040	8484142.3250	9402829.6310	7267876.0580	7700569.7260	6966022.7830	8791226.3670	8620018.4100	8548842.9580	6009785.0610	8409251.9600	12304964.1600	13182008.8900	14921734.2800	9026339.4730	9868041.9330	15501591.7400	14876347.6500	13609113.4300	14662866.1000	14809469.4300	14512897.1200	9314908.8180	9677034.3020	11328235.7000	8629060.8640	8222884.8340	3770.8656	785.8158	13603105.3900	13041996.7100	13477066.4400	33830771.9900	35106223.4800	3195.6034	4798.8296
Threonine 74 POS	14087788.9200	12713086.4100	14017576.5800	15973407.8000	14608361.5100	14173855.8500	14879057.9200	16496749.3400	16864843.7700	22967932.1700	16305095.1700	13951519.6100	14690756.7700	13064326.2800	17278810.4400	36026850.3600	23941509.5400	40415016.6600	15450958.9100	16040369.7700	17452082.6300	13578329.6400	14195455.5900	13102437.3400	17326260.5600	17017375.1900	16656427.8000	11832899.3900	16200695.5400	21689434.8200	25042959.8700	29260990.8800	16960621.7400	18537241.8900	27897678.3000	28388268.4500	26555784.8000	27911340.2300	27313782.7000	27905719.9000	18504661.8300	19063334.8000	22203774.9700	16346044.6700	16093924.7200	21871.0797	27562.4090	25503550.0100	23843139.2500	25204707.5000	57317050.7200	57854664.5400	105446.5178	82726.2129
Tryptophan 118	17835123.4700	16126392.4600	17306629.1100	5956432.1860	16987381.5100	16510643.6200	18191540.0000	6134652.9990	21475605.1800	44358694.7300	23824371.7200	15390670.7800	16113396.9900	15588993.5700	6447663.5100	73910841.4900	42981702.3600	85303238.5200	18097938.0200	17273269.3800	21672038.5900	17552871.6700	17851747.7900	17506219.5100	6439287.2530	6158389.8440	5521148.2090	3864633.4090	5712620.2170	9129267.6310	10550001.1000	11880884.9000	6162395.5910	6628729.2220	12127623.8100	11713255.1500	10186017.6900	11590423.9900	11759464.8700	11748301.6200	6575089.5600	7084043.4650	8899203.1270	6151715.7220	5841939.1530	192.4046	171.2969	11657588.2100	10678932.5500	11033763.1000	17044033.7900	17036580.2300	3575.2014	712.9185
Tryptophan 146	49621242.4900	47562261.6300	48217877.6800	17619552.6200	47864627.8800	47940955.7800	52442371.9500	17993594.4300	61447416.1500	111666848.6000	64829950.8200	44662138.8400	45455482.6500	44785568.1500	19058208.2400	157702914.2000	112273684.1000	172384404.7000	52070065.1500	49729561.4000	60423853.7100	48302298.9300	50432400.5100	48648791.9600	18704822.1100	18074018.0600	16581945.1300	11157876.6100	17096053.9900	26478674.3200	30753587.3300	32958612.4900	18439957.6200	19336551.7900	34051756.6200	33797164.6800	29051190.8000	33584419.0400	33773134.8800	32598984.9400	18516929.3600	20627230.1000	25930265.9000	18060116.5000	16882617.7500	986.1244	4337.7092	33561461.6100	31499770.9200	33119084.3300	48018498.5700	47707987.0800	12534.2055	7708.9923
TVB-2640 386	409.8178		386.6486						341.8435														204.3743											415.0804																				
TVB-2640 412	408.7057	484.8049	943.5740	163.9306	198.7929	1793.5285	603.7767	203.4374	829.4535	819.2382	501.4891	408.4883	381.4296	548.2675		334.3377	358.6275	381.0539		622.6231	623.9196	325.1949	605.8694	168.8396	208.9813	327.6492	486.9955	203.1384	408.7829	647.8789			164.2125	414.1562		416.6422		336.3531		162.9301	490.5531	485.5290	411.2006	323.8729	415.9207	604.1778	338.5546	165.1535	624.7438	412.6381	323.9612	812.9551	193.4703	
TVB-3166 116	14338.8047	15645.7899	16490.8716	821.1840	10829.6656	19218.7659	16793.2493	1880.6941	12486.1172	13295.9819	11404.6656	13586.7748	10818.0826	15488.6508	1825.5598	14121.9083	14431.3301	9793.2119	15607.2188	12640.6030	16109.6068	18572.9870	18167.4738	22967.5297	3552.7643	2118.1179	2298.9375	840.9246	1055.6658	3527.1682	3383.0905	2706.2508	3942.4115	4388.7880	1382.6294	4399.5510	1942.2519	3692.8645	1624.9605	2114.4767	1257.5581	1245.7193	1881.5616	4407.8037	1638.0850	3275.6979	2906.3157	1206.6832	412.4909	1740.8147	166.4695	379.3319	2852.4333	2838.1488
TVB-3166 342	200.5632	612.9561	560.0823		401.8973	505.5160	404.6338	323.2026	993.4562	1363.5888		1020.3747	409.3578	398.6562	419.7084	203.8211	204.5859	581.2141	409.1528	533.2201	603.4414	205.5574	196.3027	504.6890	498.1766		209.4053										183.6235	422.7121		204.6783	380.6547													162.7517
Tyrosine 123	74996094.2500	72468360.9300	76419955.9900	37146220.3800	76901372.7000	74186134.0000	86002541.3200	37568847.8000	76933095.6400	128409018.8000	74904604.9900	68268909.3100	80854690.7700	71729084.6700	36426023.9200	185687961.6000	134215079.1000	201611848.0000	74235971.4100	71883564.6500	76645675.7500	69452884.7200	78421861.3700	78839751.3500	38640619.3000	35232724.1000	33360394.9300	25358178.9300	35741419.1500	49293047.0100	50469186.6300	56392739.0900	37270560.4100	38609600.1000	54218602.4800	57481944.7200	49441096.9900	60355110.6700	59212274.5600	58068417.3700	38466534.3500	40722973.0000	46540219.0100	35732609.9700	35688939.4300	3473.4287	3564.7782	56479717.8700	51300852.3300	52391274.1300	85016979.7000	85097904.4100	77197.4950	28056.8668
Tyrosine 136	90995478.3000	78860919.9100	84471735.8300	42613063.6000	87034996.5300	84787734.5400	100443598.0000	44058457.8400	88519666.3000	146498150.5000	93917284.0100	76213968.2200	93402709.4000	84246256.6700	44371350.6600	192768623.7000	148891155.8000	214357585.4000	86509290.2500	91099544.1900	92663766.3200	85675097.9700	91456161.5300	93111693.4100	45457077.7900	39457480.7800	42496053.9300	30657205.5900	38125463.1200	53716842.4500	56502666.3100	67325482.2100	42842800.0200	46462483.4100	63269556.2300	66124304.4100	56410681.6200	69676345.3900	66638792.3300	66741109.0900	45460487.9200	47396196.9900	53926297.1400	41611972.7200	40339482.7900	4502.6953	5639.5718	64340705.3300	59930685.0800	60898855.0200	94613617.8400	95787072.7100	77913.8629	44744.4627
Urea 44	13528807.1500	11259585.9100	12128072.3300	15518173.0900	13491809.1100	11967023.8800	13334085.2800	15694276.1000	7387537.6330	3383029.1650	5220539.3080	11077478.0800	11582802.4700	11207378.5700	16684775.4000	2730500.7060	3960542.2020	2395236.5600	9808820.0250	10487256.8900	7315588.3810	12969882.5600	12503948.0500	12303306.3900	15522296.5300	15962179.9400	17023535.3800	11229762.2500	16526002.1300	13003750.3200	10437800.7500	9645646.3950	16375949.9900	16065593.1600	8519596.5150	8932506.2840	7614924.6290	7288513.5860	7580119.2070	7100796.8210	17349957.6800	16531964.4900	13489892.3000	17589107.6200	16816168.8000	2049600.3400	1884802.0700	1676091.4280	1649212.2520	1708247.6990	70227.0657	90450.3630	3678903.5970	3112298.4520
Uric 124	553315.1550	314053.4696	354129.8906	804508.2750	423903.7245	502592.2867	438735.7642	857759.1005	389185.8610	516753.4757	353439.5605	280187.5832	521521.6518	390022.2904	982342.3349	352228.0499	416377.1728	389854.9934	326414.7658	402381.9385	542718.8584	410080.2929	427520.8788	354164.3110	948450.9982	851281.5152	878849.6479	675072.7219	767916.2313	783690.6526	816575.0121	837598.5622	819883.8852	764212.1948	869135.1507	853893.2728	796269.9030	849338.7245	795998.3731	808164.7173	867365.7862	779040.0665	849129.0660	939002.1703	841280.3327	428.4769	1056.8870	352146.1652	333342.4908	329639.8604	2349.4106	1119.5192	11900.7485	4084.1950
Uric 96	182314.9143	130089.4105	149860.3328	331962.3987	161117.1555	146713.2014	187286.7737	355892.8963	132951.2052	178325.1277	127247.2991	116255.0926	159025.1498	156518.3565	385686.8292	123642.7615	174533.2228	145747.9512	110284.4989	147317.6243	189025.4474	155144.0083	181909.8958	165178.4362	381201.4850	312299.6719	338806.8295	271363.5169	286722.3985	322918.9031	330095.6379	318010.4134	326037.5368	300579.0219	328943.9439	325492.4336	284248.6658	322443.6358	317572.0883	304846.0935	331958.5607	302361.2665	335085.3084	378184.8771	315234.9633			112850.2084	112607.3850	125265.4643	119.6672		724.3286	83.9431
Valine 55	8856144.3930	7938706.6920	7991578.0430	6592570.8010	8612286.5090	8673964.1780	9124850.2730	7090198.9140	14463831.0400	36628354.2200	17015390.3800	8912761.8700	8756836.9480	8321412.0440	7587506.5260	60306297.2400	36598886.5100	69599674.7700	10776701.3000	10153534.5400	14025094.9500	8264219.0780	8018834.7500	7770046.9800	7010643.5950	7320047.9730	6233730.2820	4596337.1720	6636291.8670	13206568.1600	15532673.5300	17740774.2900	7320535.0530	7693610.6300	18381369.9500	17872691.2900	16180463.5800	18678128.4300	18570483.9100	19460554.4100	8628704.0660	9228259.0740	13420892.2000	6632575.6840	6261209.3030	6544.4575	5267.8931	17164020.4800	16101794.4900	16937502.8300	36593033.0100	37306859.5800	70256.3457	21920.5437
Valine 72	26705075.4400	24807629.9200	23918892.5400	19113386.6900	25592982.8400	25917546.7800	27480921.8200	20552227.7900	40994994.8500	90916204.3200	46585333.2600	27197350.2900	25868165.1800	25160458.3200	21686526.4300	134115275.4000	90444498.7500	148280708.8000	31498774.1900	29798381.3300	39808693.7500	25490102.2500	24132861.0200	23321604.4600	20383614.0100	21094280.2200	17758759.9400	14118047.7700	20026595.8600	38081716.5700	43150177.7300	48527720.7800	21867706.3300	23885072.8200	48757622.5500	48335023.6600	44116315.1300	50506772.1300	50054669.6400	49648610.8500	24987894.3700	27552274.6800	38193456.7700	19382603.1500	18976264.6600	10420.8575	26610.2255	47048572.3800	43727376.0400	45358472.6700	85997112.1800	87815211.3400	190446.5309	70331.5006
VY-3-135 355	6246.5524	986.1286	496.4239	209.0232	816.3857	58362.3156	2390.2346	820.3460	21551.7859	204.6970	5877.9978	1995.0252	1290.4733	1556.0763	602.4343	773.2287	594.5500	499.5943	1327.1320	204.3600	385.0209	3575.1436	856.0165	2110.4729	1512.0391	326.4258	1415.2078	1211.4595	198.8361	997.1665	775.3738	494.6203	174.3669	980.7500	1014.6274	334.4894	672.0415	329.3746	646.2790	202.8059	1511.3918	199.6792	870.7418	668.5055	374.9350	186.2175		1085.1044	426.0124	1073.4182	646.2659	403.4238	1672.6654	332.7634
VY-3-135 412	347313.8494	26295.5783	19786.8531	9499.5522	28061.3457	1952077.9180	36080.0451	3981.1637	688291.6435	36206.8029	314356.7261	147669.0970	52483.0180	14210.1301	9158.5644	41653.7105	35552.6626	20469.1138	28292.4022	20101.5295	37124.7225	233255.6441	17016.7279	31644.4451	8484.4018	4566.3532	9552.7232	3211.1240	18358.5153	6945.3881	5774.8779	9817.0194	11814.6598	19831.5604	12228.4735	14454.8873	9293.9275	2342.3882	18812.3059	8015.4934	6173.5703	8432.7911	23408.7182	10096.3658	4727.6583	2506.6682	2947.1610	9139.8344	14877.4375	9849.1354	5878.3476	6629.3366	80196.6530	7106.9629
VY-7-137 233	614.6000	1216.9000	1632.6000				615.7000									612.7000		496.4000	609.6000	1355.9000	610.3000	612.5000																												792.1000				
VY-7-137 508	25617.2056	28112.8070	32303.7116	3253.3138	20378.5845	48808.2017	33443.9867	2522.2481	56840.0191	94307.2717	61427.9678	24065.5419	28171.1363	31155.9679	2650.5479	97377.5306	130416.8774	71272.7969	32743.4578	36411.8363	64163.7108	21456.1180	37825.6698	21428.8216	2292.5402	2288.8834	3770.2362	1631.1123	6832.6001	7460.2339	8743.2405	12373.6108	2449.3080	5446.8351	8058.5743	20534.9505	14351.4394	7800.0158	11579.1321	8795.2319	3538.9524	2759.5970	6013.9925	3238.7244	3835.3129	3679.6445	2728.8610	18182.7593	26735.5980	11764.0662	1033.0377	3037.6642	1738.0227	1476.2789
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
aCD 101	444913		D08846			7.37			
aCD 161	444913		D08846			7.43			
Acetic PAR	176		C00033			3.49			
Acetyl-CoA 303	444493		C00024			5.6			
Acetyl-CoA 408	444493		C00024			5.61			
Acetyl-CoA 428	444493		C00024			5.59			
Acetyl-CoA 461	444493		C00024			5.61			
Acetyl-CoA 79	444493		C00024			5.6			
Acyl-L-carnitine (18:2) 85	6450015								
Adenosylcobalamin 147	70678541		C00194			4.96			
Adenosylcobalamin 341	70678541		C00194			4.98			
Alanine NEG PAR	5950		C00041			6.33			
Alanine PARENT POS	5950		C00041			6.35			
Arginine 131	6322		C00062			12.84			
Arginine 156	6322		C00062			12.84			
Ascorbic acid 157	54670067		C00072			6.67			
Ascorbic acid 79	54670067		C00072			6.96			
Asparagine 113	6267		C00152			6.72			
Asparagine 87	6267		C00152			6.72			
Aspartic 115	5960		C0004			6.64			
Aspartic 88	5960		C0004			6.64			
Biotin 227	171548		C00120			2.83			
Butyric PAR	264		C00246			2.68			
Butyryl-CoA 408	122283		C00136			4.72			
Butyryl-CoA 79	122283		C00136			4.73			
C75 209	4248455					1.52			
Cerulenin 207	5282054		C12058			1.56			
Cerulenin 89	5282054		C12058			1.56			
Choline 60	305		C00114			10.01			
Citric 111	311		C00158			8.89			
Citric 173	311		C00158			8.95			
Citrulline 113	9750		C00327			7.05			
Citrulline 131	9750		C00327			7.05			
Citrulline 70	9750		C00327			7.05			
Coenzyme A 408	87642		C00010			6.36			
Coenzyme A 79	87642		C00010			6.36			
Cyanocobalamin 147	5311498		C02823			4.36			
Cyanocobalamin 457	5311498		C02823			4.34			
Cysteine 76	5862		C00097			5.79			
Cysteine PARENT	5862		C00097			5.86			
Cysteine PARENT POS	5862		C00097			5.8			
Cystine 120	67678		C00491			7.26			
Cystine 74	67678		C00491			7.26			
Doxycycline 321	54671203		C06973			2.67			
FAD 408	643975		C00016			4.87			
FAD 79	643975		C00016			4.86			
Fasnall 218	16230362					1.76			
Folic 295	135398658		C00504			7.81			
Folic 311	135398658		C00504			7.81			
Formic PARENT	284		C00058			3.89			
Fumaric 71	444972		C00122			7.49			
Glucose 59	5793		C00031			6.23			
Glucose 71	5793		C00031			6.23			
Glutamic acid 102	33032		C00025			6.4			
Glutamic acid 128	33032		C00025			6.4			
Glutamine 130	5961		C00064			6.58			
Glutamine 84	5961		C00064			6.58			
Glycine PARENT POS	750		C00037			6.91			
GSK2194069 344	67376285					1.49			
GSSG 179	65359		C00127			8.2			
GSSG 306	65359		C00127			8.2			
HEPES 107	23831					3.89			
HEPES 80	23831					3.83			
Histidine 110 POS	6274		C00135			6.34			
Histidine 83	6274		C00135			6.34			
HMG-CoA 408	445127		C00356			7.23			
HMG-CoA 426	445127		C00356			7.23			
Isoleucine 69	6306		C00407			4.38			
Ketoglutaric 101	51		C00026			7.18			
Ketoglutaric 57	51		C00026			7.18			
Lactic 71	612		C01432			3.23			
Lactic 87	612		C01432			3.22			
Lauroyl-CoA 408	165436		C01832			2.8			
Leucine 86	6106		C00123			4.15			
Lysine 84	5962		C00047			12.24			
Malic 115	222656		C00149			7.49			
Malic 71	222656		C00149			7.49			
Malonic 59	867		C00383			6.97			
Malonyl-CoA 303	644066		C00083			7.97			
Malonyl-CoA 408	644066		C00083			7.97			
Malonyl-CoA 426	644066		C00083			7.97			
Malonyl-CoA 428	644066		C00083			7.96			
Methionine 104	6137		C00073			4.58			
Methionine 61	6137		C00073			4.58			
Methotrexate 134	126941		C01937			4.63			
Methotrexate 308	126941		C01937			4.66			
Methylcobalamin 147	123134034		C06410			9.03			
Methylcobalamin 636	123134034		C06410			9.26			
Methylcrotonyl-CoA 408	6443760		C03345			6.15			
Methylcrotonyl-CoA 79	6443760		C03345			6.15			
myo-Inositol 161	892		C00137			7.59			
Myristic PAR	11005		C06424			1.44			
Myristoyl-CoA 408	11966124		C02593			2.8			
Myristoyl-CoA 428	11966124		C02593			2.81			
NAD+ 273	5892		C00006			6.11			
NAD+ 428	5892		C00006			6.12			
NAD+ 524	5892		C00006			6.12			
NAD+ 540	5892		C00006			6.11			
NADH 335	439153		C00004			6			
NADH 348	439153		C00004			6			
NADH 408	439153		C00004			6.01			
NADH 649	439153		C00004			6.05			
NADPH 328	5884		C00005			8.4			
NADPH 408	5884		C00005			8.31			
Niaciamide 106	936		C00153			2.54			
Niaciamide 80	936		C00153			2.54			
O-Acetyl-L-carnitine 145	7045767		C02571			4.11			
O-Acetyl-L-carnitine 85	7045767		C02571			4.1			
Octanoyl-CoA 79	445344		C01944			7.08			
Oleoyl-CoA (18:1) 79	5497111		C00510			2.8			
Ornithine 70	6262		C00077			11.6			
Oxaloacetic 87	970		C00036			7.98			
pABA 120	978		C00568			3.85			
Palmitic PAR	985		C00249			1.37			
Palmitoleic PAR	445638		C08362			1.41			
Palmitoleyl-CoA (16:1) 79	25244394		C21072			2.8			
Palmitoyl-CoA (16:0) 79	644109		C00154			2.8			
Pantothenic 202	6613		C00864			2.71			
Pemetrexed 297	135410875		D07472			5.78			
Pemetrexed 321	135410875		D07472			5.76			
Penicillin G 289	5904		C05551			2.6			
Penicillin G 289 POS	5904		C05551			2.61			
Phenol Red 195	4766		C12600			1.74			
Phenol Red 93	4766		C12600			1.74			
Phenylalanine 147	6140		C00079			3.81			
Phenylalanine 72	6140		C00079			3.81			
Proline 70	145742		C00148			5.17			
Propionic PARENT	1032		C00163			3.12			
Propionyl-CoA 408	92753		C00100			5.12			
Puro Heavy 121	439530		C01610			1.5			
Pyridoxine 134	1054		C00314			2.66			
Pyridoxine 152	1054		C00314			2.66			
Pyruvic 32	1060		C00022			2.69			
Riboflavin 243	493570		C00255			3			
Serine 60	5951		C00065			6.98			
Stearic PAR	5281		C01530			1.38			
Succinic 73	1110		C00042			6.92			
Succinic 99	1110		C00042			6.92			
Succinyl-CoA 408	92133		C00091			7.6			
Taurine 80	1123		C00245			6.47			
Thiamine 122	1130		C00378			10.43			
Threonine 102	6288		C00188			6.15			
Threonine 74 POS	6288		C00188			6.15			
Tryptophan 118	6305		C00078			4.69			
Tryptophan 146	6305		C00078			4.68			
TVB-2640 386	66548316					1.64			
TVB-2640 412	66548316					1.53			
TVB-3166 116	72947731					1.65			
TVB-3166 342	72947731					1.59			
Tyrosine 123	6057		C00082			5.51			
Tyrosine 136	6057		C00082			5.51			
Urea 44	1176		C00086			4.07			
Uric 124	1175		C00366			5.35			
Uric 96	1175		C00366			5.34			
Valine 55	6287		C00183			5.01			
Valine 72	6287		C00183			5.02			
VY-3-135 355						1.53			
VY-3-135 412						1.51			
VY-7-137 233						1.62			
VY-7-137 508						1.53			
METABOLITES_END
#END