#METABOLOMICS WORKBENCH dmukha_20240821_161537 DATATRACK_ID:5136 STUDY_ID:ST003427 ANALYSIS_ID:AN005628 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                      	POSITIVE
MS:CAPILLARY_TEMPERATURE         	500 °C
MS:CAPILLARY_VOLTAGE             	4500
MS:DRY_GAS_FLOW                  	70
MS:DRY_GAS_TEMP                  	500 °C
MS:ION_SOURCE_TEMPERATURE        	500 °C
MS:ION_SPRAY_VOLTAGE             	4500
MS:MASS_ACCURACY                 	UNIT
MS:SOURCE_TEMPERATURE            	500 °C
MS:SPRAY_VOLTAGE                 	4500
MS:DESOLVATION_GAS_FLOW          	70
MS:DESOLVATION_TEMPERATURE       	500 °C
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Counts per second (cps)
MS_METABOLITE_DATA_START
Samples	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	
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 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										
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 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
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
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
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
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 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
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 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
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
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
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
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
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
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
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 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																																								
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+ 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
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 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
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
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
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
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
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
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
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
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
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
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	
Acetyl-CoA 303	444493		C00024			5.6			
Acetyl-CoA 428	444493		C00024			5.59			
Acyl-L-carnitine (18:2) 85	6450015								
Adenosylcobalamin 147	70678541		C00194			4.96			
Adenosylcobalamin 341	70678541		C00194			4.98			
Alanine PARENT POS	5950		C00041			6.35			
Asparagine 87	6267		C00152			6.72			
Biotin 227	171548		C00120			2.83			
Cerulenin 207	5282054		C12058			1.56			
Cerulenin 89	5282054		C12058			1.56			
Choline 60	305		C00114			10.01			
Citrulline 113	9750		C00327			7.05			
Citrulline 70	9750		C00327			7.05			
Cyanocobalamin 147	5311498		C02823			4.36			
Cyanocobalamin 457	5311498		C02823			4.34			
Cysteine 76	5862		C00097			5.79			
Cysteine PARENT POS	5862		C00097			5.8			
Doxycycline 321	54671203		C06973			2.67			
Fasnall 218	16230362					1.76			
Folic 295	135398658		C00504			7.81			
Glutamine 130	5961		C00064			6.58			
Glutamine 84	5961		C00064			6.58			
Glycine PARENT POS	750		C00037			6.91			
GSK2194069 344	67376285					1.49			
Histidine 110 POS	6274		C00135			6.34			
Histidine 83	6274		C00135			6.34			
Isoleucine 69	6306		C00407			4.38			
Leucine 86	6106		C00123			4.15			
Lysine 84	5962		C00047			12.24			
Malonyl-CoA 303	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			
Myristoyl-CoA 428	11966124		C02593			2.81			
NAD+ 428	5892		C00006			6.12			
NAD+ 524	5892		C00006			6.12			
NADH 348	439153		C00004			6			
NADH 649	439153		C00004			6.05			
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			
Ornithine 70	6262		C00077			11.6			
pABA 120	978		C00568			3.85			
Pantothenic 202	6613		C00864			2.71			
Penicillin G 289 POS	5904		C05551			2.61			
Proline 70	145742		C00148			5.17			
Puro Heavy 121	439530		C01610			1.5			
Pyridoxine 134	1054		C00314			2.66			
Pyridoxine 152	1054		C00314			2.66			
Serine 60	5951		C00065			6.98			
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			
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