#METABOLOMICS WORKBENCH ariesm_20211109_151304 DATATRACK_ID:2919 STUDY_ID:ST001966 ANALYSIS_ID:AN003204 PROJECT_ID:PR001252
VERSION             	1
CREATED_ON             	November 9, 2021, 7:32 pm
#PROJECT
PR:PROJECT_TITLE                 	NMR Hydrophilic Metabolomic Analysis of Bacterial Resistance Pathways using
PR:PROJECT_TITLE                 	Multivalent Antimicrobials with Challenged and Unchallenged Wild Type and
PR:PROJECT_TITLE                 	Mutated Gram Positive Bacteria
PR:PROJECT_SUMMARY               	Multivalent membrane disruptors are a relatively new antimicrobial scaffold that
PR:PROJECT_SUMMARY               	are difficult for bacteria to develop resistance to and can act on both
PR:PROJECT_SUMMARY               	gram-positive and gram-negative bacteria. Nuclear Magnetic Resonance (NMR)
PR:PROJECT_SUMMARY               	metabolomics is an important method for studying resistance development in
PR:PROJECT_SUMMARY               	bacteria since it is both a quantitative and qualitative method to study and
PR:PROJECT_SUMMARY               	identify phenotypes by changes in metabolic pathways. The objectives are to
PR:PROJECT_SUMMARY               	determine the likely metabolic differences between antimicrobially challenged
PR:PROJECT_SUMMARY               	and unchallenged growth and wild type and antimicrobially mutated Bacillus
PR:PROJECT_SUMMARY               	cereus (B. cereus) samples by using NMR hydrophilic metabolomics. Proton (1H)
PR:PROJECT_SUMMARY               	NMR hydrophilic metabolite analysis was conducted using B. cereus wild type and
PR:PROJECT_SUMMARY               	B. cereus that was mutated with C16-DABCO and mannose functionalized
PR:PROJECT_SUMMARY               	poly(amidoamine) dendrimers (DABCOMD). Both the wild type and the mutated sample
PR:PROJECT_SUMMARY               	types were grown in low levels of DABCOMD (challenged samples) or without the
PR:PROJECT_SUMMARY               	addition of DABCOMD to the growth media (unchallenged samples) for sample
PR:PROJECT_SUMMARY               	collection at the mid log and stationary phases and for growth curve
PR:PROJECT_SUMMARY               	procurement. Hierarchical clustering of only the challenged sample type showed
PR:PROJECT_SUMMARY               	that both the stationary phase sample types (mutant and wild type) clustered
PR:PROJECT_SUMMARY               	together while the both the mid log phase sample types were distinct.
PR:PROJECT_SUMMARY               	Hierarchical clustering of the unchallenged samples showed complete separation
PR:PROJECT_SUMMARY               	of all sample types. There were statistically significant (p-value and fold
PR:PROJECT_SUMMARY               	change) changes in the concentrations of metabolites in both energy related
PR:PROJECT_SUMMARY               	pathways and peptidoglycan synthesis between all sample types, especially with
PR:PROJECT_SUMMARY               	mutants and especially the challenged sample types have more N-acetylglucosamine
PR:PROJECT_SUMMARY               	(as much as a 94.2-fold increase). The mid log phase sample types showed a
PR:PROJECT_SUMMARY               	larger difference between sample types than their stationary phase counter
PR:PROJECT_SUMMARY               	parts. The challenged and unchallenged mutant samples showed a larger difference
PR:PROJECT_SUMMARY               	between sample types in comparison to the differences between the challenged and
PR:PROJECT_SUMMARY               	unchallenged wild type sample types. There was a larger metabolite difference
PR:PROJECT_SUMMARY               	when comparing the challenged mutant samples to the challenged wild type samples
PR:PROJECT_SUMMARY               	than when comparing the unchallenged mutant samples to the unchallenged wild
PR:PROJECT_SUMMARY               	type samples. The metabolomic analysis of wild type and multivalent DABCOMD
PR:PROJECT_SUMMARY               	mutated B. cereus under both challenged and unchallenged conditions indicated
PR:PROJECT_SUMMARY               	that the mutants, especially the challenged mutants, are likely changing their
PR:PROJECT_SUMMARY               	peptidoglycan layer to protect themselves from the high positive charge on the
PR:PROJECT_SUMMARY               	membrane disrupting DABCOMD. This membrane fortification most likely led to the
PR:PROJECT_SUMMARY               	slow growth curve of the mutated and especially the challenged mutant samples.
PR:PROJECT_SUMMARY               	The association of these sample types with metabolites associated with energy
PR:PROJECT_SUMMARY               	expenditure is attributed to the increased energy required for these changes to
PR:PROJECT_SUMMARY               	occur as well as to the decreased diffusion of nutrients across the membrane.
PR:INSTITUTE                     	Montana State University
PR:DEPARTMENT                    	Chemistry and Biochemistry
PR:LABORATORY                    	Dr. Mary Cloninger
PR:LAST_NAME                     	Aries
PR:FIRST_NAME                    	Michelle
PR:ADDRESS                       	103 Chemistry and Biochemistry Building, Bozeman, Montana, 59717, USA
PR:EMAIL                         	p49k881@msu.montana.edu
PR:PHONE                         	406-994-3051
PR:FUNDING_SOURCE                	NIGMS, grant number 62444
PR:CONTRIBUTORS                  	Dr. Mary Cloninger
#STUDY
ST:STUDY_TITLE                   	NMR Hydrophilic Metabolomic Analysis of Bacterial Resistance Pathways using
ST:STUDY_TITLE                   	Multivalent Antimicrobials with Challenged and Unchallenged Wild Type and
ST:STUDY_TITLE                   	Mutated Gram Positive Bacteria
ST:STUDY_TYPE                    	NMR Hydrophilic Metabolomics
ST:STUDY_SUMMARY                 	Multivalent membrane disruptors are a relatively new antimicrobial scaffold that
ST:STUDY_SUMMARY                 	are difficult for bacteria to develop resistance to and can act on both
ST:STUDY_SUMMARY                 	gram-positive and gram-negative bacteria. Nuclear Magnetic Resonance (NMR)
ST:STUDY_SUMMARY                 	metabolomics is an important method for studying resistance development in
ST:STUDY_SUMMARY                 	bacteria since it is both a quantitative and qualitative method to study and
ST:STUDY_SUMMARY                 	identify phenotypes by changes in metabolic pathways. Determine the likely
ST:STUDY_SUMMARY                 	metabolic differences between antimicrobially challenged and unchallenged growth
ST:STUDY_SUMMARY                 	and wild type and antimicrobially mutated Bacillus cereus (B. cereus) samples by
ST:STUDY_SUMMARY                 	using NMR hydrophilic metabolomics. Proton (1H) NMR hydrophilic metabolite
ST:STUDY_SUMMARY                 	analysis was conducted using B. cereus wild type and B. cereus that was mutated
ST:STUDY_SUMMARY                 	with C16-DABCO and mannose functionalized poly(amidoamine) dendrimers (DABCOMD).
ST:STUDY_SUMMARY                 	Both the wild type and the mutated sample types were grown in low levels of
ST:STUDY_SUMMARY                 	DABCOMD (challenged samples) or without the addition of DABCOMD to the growth
ST:STUDY_SUMMARY                 	media (unchallenged samples) for sample collection at the mid log and stationary
ST:STUDY_SUMMARY                 	phases and for growth curve procurement. Hierarchical clustering of only the
ST:STUDY_SUMMARY                 	challenged sample type showed that both the stationary phase sample types
ST:STUDY_SUMMARY                 	(mutant and wild type) clustered together while the both the mid log phase
ST:STUDY_SUMMARY                 	sample types were distinct. Hierarchical clustering of the unchallenged samples
ST:STUDY_SUMMARY                 	showed complete separation of all sample types. There were statistically
ST:STUDY_SUMMARY                 	significant (p-value and fold change) changes in the concentrations of
ST:STUDY_SUMMARY                 	metabolites in both energy related pathways and peptidoglycan synthesis between
ST:STUDY_SUMMARY                 	all sample types, especially with mutants and especially the challenged sample
ST:STUDY_SUMMARY                 	types have more N-acetylglucosamine (as much as a 94.2-fold increase). The mid
ST:STUDY_SUMMARY                 	log phase sample types showed a larger difference between sample types than
ST:STUDY_SUMMARY                 	their stationary phase counter parts. The challenged and unchallenged mutant
ST:STUDY_SUMMARY                 	samples showed a larger difference between sample types in comparison to the
ST:STUDY_SUMMARY                 	differences between the challenged and unchallenged wild type sample types.
ST:STUDY_SUMMARY                 	There was a larger metabolite difference when comparing the challenged mutant
ST:STUDY_SUMMARY                 	samples to the challenged wild type samples than when comparing the unchallenged
ST:STUDY_SUMMARY                 	mutant samples to the unchallenged wild type samples. The metabolomic analysis
ST:STUDY_SUMMARY                 	of wild type and multivalent DABCOMD mutated B. cereus under both challenged and
ST:STUDY_SUMMARY                 	unchallenged conditions indicated that the mutants, especially the challenged
ST:STUDY_SUMMARY                 	mutants, are likely changing their peptidoglycan layer to protect themselves
ST:STUDY_SUMMARY                 	from the high positive charge on the membrane disrupting DABCOMD. This membrane
ST:STUDY_SUMMARY                 	fortification most likely led to the slow growth curve of the mutated and
ST:STUDY_SUMMARY                 	especially the challenged mutant samples. The association of these sample types
ST:STUDY_SUMMARY                 	with metabolites associated with energy expenditure is attributed to the
ST:STUDY_SUMMARY                 	increased energy required for these changes to occur as well as to the decreased
ST:STUDY_SUMMARY                 	diffusion of nutrients across the membrane.
ST:INSTITUTE                     	Montana State University
ST:DEPARTMENT                    	Chemistry and Biochemistry
ST:LABORATORY                    	Dr. Mary Cloninger
ST:LAST_NAME                     	Aries
ST:FIRST_NAME                    	Michelle
ST:ADDRESS                       	103 Chemistry and Biochemistry Building
ST:EMAIL                         	p49k881@msu.montana.edu
ST:PHONE                         	406-994-3051
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Bacillus cereus
SU:TAXONOMY_ID                   	11778
SU:GENDER                        	Not applicable
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	WT_1_1	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - WT_1_1 - ML
SUBJECT_SAMPLE_FACTORS           	-	WT_1_2	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - WT_1_2 - ML
SUBJECT_SAMPLE_FACTORS           	-	WT_1_4	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - WT_1_4 - ML
SUBJECT_SAMPLE_FACTORS           	-	WT_1_5	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - WT_1_5 - ML
SUBJECT_SAMPLE_FACTORS           	-	WT_1_6	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - WT_1_6 - ML
SUBJECT_SAMPLE_FACTORS           	-	WT_2_22	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - WT_2_22 - S
SUBJECT_SAMPLE_FACTORS           	-	WT_2_23	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - WT_2_23 - S
SUBJECT_SAMPLE_FACTORS           	-	WT_2_25	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - WT_2_25 - S
SUBJECT_SAMPLE_FACTORS           	-	WT_2_27	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - WT_2_27 - S
SUBJECT_SAMPLE_FACTORS           	-	WT_2_173	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - WT_2_173 - S
SUBJECT_SAMPLE_FACTORS           	-	WT_3_9	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_3_9 - D ML
SUBJECT_SAMPLE_FACTORS           	-	WT_3_42	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_3_42 - D ML
SUBJECT_SAMPLE_FACTORS           	-	WT_3_43	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_3_43 - D ML
SUBJECT_SAMPLE_FACTORS           	-	WT_3_44	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_3_44 - D ML
SUBJECT_SAMPLE_FACTORS           	-	WT_3_45	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_3_45 - D ML
SUBJECT_SAMPLE_FACTORS           	-	WT_3_46	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_3_46 - D ML
SUBJECT_SAMPLE_FACTORS           	-	WT_4_65	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_4_65 - D S
SUBJECT_SAMPLE_FACTORS           	-	WT_4_67	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_4_67 - D S
SUBJECT_SAMPLE_FACTORS           	-	WT_4_68	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_4_68 - D S
SUBJECT_SAMPLE_FACTORS           	-	WT_4_69	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_4_69 - D S
SUBJECT_SAMPLE_FACTORS           	-	WT_4_70	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - WT_4_70 - D S
SUBJECT_SAMPLE_FACTORS           	-	Mut_1_10	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - Mut_1_10 - ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_1_11	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - Mut_1_11 - ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_1_99	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - Mut_1_99 - ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_1_100	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - Mut_1_100 - ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_1_101	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - Mut_1_101 - ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_1_102	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - Mut_1_102 - ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_1_175	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	RAW_FILE_NAME=fid - Mut_1_175 - ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_2_111	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - Mut_2_111 - S
SUBJECT_SAMPLE_FACTORS           	-	Mut_2_112	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - Mut_2_112 - S
SUBJECT_SAMPLE_FACTORS           	-	Mut_2_113	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - Mut_2_113 - S
SUBJECT_SAMPLE_FACTORS           	-	Mut_2_114	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - Mut_2_114 - S
SUBJECT_SAMPLE_FACTORS           	-	Mut_2_115	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	RAW_FILE_NAME=fid - Mut_2_115 - S
SUBJECT_SAMPLE_FACTORS           	-	Mut_3_57	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_3_57 - D ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_3_58	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_3_58 - D ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_3_60	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_3_60 - D ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_3_61	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_3_61 - D ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_3_63	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_3_63 - D ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_3_64	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_3_64 - D ML
SUBJECT_SAMPLE_FACTORS           	-	Mut_4_81	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_4_81 - D S
SUBJECT_SAMPLE_FACTORS           	-	Mut_4_82	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_4_82 - D S
SUBJECT_SAMPLE_FACTORS           	-	Mut_4_83	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_4_83 - D S
SUBJECT_SAMPLE_FACTORS           	-	Mut_4_84	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_4_84 - D S
SUBJECT_SAMPLE_FACTORS           	-	Mut_4_85	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_4_85 - D S
SUBJECT_SAMPLE_FACTORS           	-	Mut_4_86	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	RAW_FILE_NAME=fid - Mut_4_86 - D S
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were collected in screw-cap conical centrifuge tubes for all sample
CO:COLLECTION_SUMMARY            	types in both the mid log and stationary phases. They were centrifuged, the
CO:COLLECTION_SUMMARY            	supernatant was discarded, they were rinsed with cold 1x PBS and transferred to
CO:COLLECTION_SUMMARY            	glass centrifuge tubes. They were centrifuged, the supernantant was discarded
CO:COLLECTION_SUMMARY            	and the cell pellets were frozen at - 80 C.
CO:SAMPLE_TYPE                   	Bacterial cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Unchallenged samples of both WT and Mut bacteria were grown in Brodo Mueller
TR:TREATMENT_SUMMARY             	Hinton II Media (BMHII), the challenged samples (WT D and Mut D) were grown in
TR:TREATMENT_SUMMARY             	BMHII with 33 % of the MIC value DABCOMD added to the media. All other
TR:TREATMENT_SUMMARY             	procedures were the same between the two groups.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Hydrophilic metabolites were obtained from the aqueous layer of the
SP:SAMPLEPREP_SUMMARY            	methanol/water/chloroform extraction. An acetone precipitation was used to
SP:SAMPLEPREP_SUMMARY            	extract the proteins. Metabolite samples were prepared by taking the supernatant
SP:SAMPLEPREP_SUMMARY            	obtained after acetone precipitation, speed vacuuming them down and adding 700
SP:SAMPLEPREP_SUMMARY            	µL of the NMR buffer. The mixture was vortexed and transferred to capped glass
SP:SAMPLEPREP_SUMMARY            	NMR tube.
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance III 600 MHz NMR
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	600 MHz
NM:NMR_PROBE                     	5 mm triple resonance (1H, 15N, 13C) liquid-helium cooled TCI NMR CryoProbe
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	mM
NMR_METABOLITE_DATA_START
Samples	WT_1_1	WT_1_2	WT_1_4	WT_1_5	WT_1_6	WT_3_9	WT_3_42	WT_3_43	WT_3_44	WT_3_45	WT_3_46	Mut_1_10	Mut_1_11	Mut_1_99	Mut_1_100	Mut_1_101	Mut_1_102	Mut_1_175	Mut_3_57	Mut_3_58	Mut_3_60	Mut_3_61	Mut_3_63	Mut_3_64	WT_2_22	WT_2_23	WT_2_25	WT_2_27	WT_2_173	WT_4_65	WT_4_67	WT_4_68	WT_4_69	WT_4_70	Mut_2_111	Mut_2_112	Mut_2_113	Mut_2_114	Mut_2_115	Mut_4_81	Mut_4_82	Mut_4_83	Mut_4_84	Mut_4_85	Mut_4_86
Factors	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:None	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	Genotype:Mutant | Growth Phase:Mid Log | Treatment:None	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Mid Log | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	Genotype:Wild-type | Growth Phase:Stationary | Treatment:None	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Wild-type | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	Genotype:Mutant | Growth Phase:Stationary | Treatment:None	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD	Genotype:Mutant | Growth Phase:Stationary | Treatment:DABCOMD
Acetate	6.568329688	6.974254124	11.21505924	9.538490417	11.12265397	7.188015913	6.202498725	6.700618377	11.34778758	7.774375805	7.044996817	9.810295707	13.8393011	6.416100659	5.690556634	5.928849466	6.27233349	6.486860721	9.26838514	8.17257382	11.46608183	9.818245971	13.13904918	10.37847939	5.628806879	12.77861697	5.15507235	3.665768054	11.63175876	3.706611794	4.962435218	4.447219954	4.187655313	4.5789116	2.04912971	2.583757558	1.890822571	1.899786746	2.091373866	6.728689492	3.624608032	6.267213082	4.338661155	6.529980984	5.361140717
Acetoacetate	0.234815815	0.289563268	0.367239147	0.313418106	0.330545558	0.389555652	0.342307027	0.426375075	0.309298305	0.42558017	0.464847303	0.118138238	0.13655788	0.13289526	0.103575851	0.050996189	0.096722481	0.118763871	0.18586906	0.214693571	0.25319519	0.182972164	0.248022329	0.311874932	0.426882326	0.302109068	0.230648314	0.205137781	0.238315282	0.348594791	0.318719942	0.28555721	0.307638244	0.233676617	0.617826593	0.501483207	0.304021678	0.446854851	0.494127278	0.282880756	0.316000801	0.437093814	0.377586313	0.3896565	0.333612921
Adenine	5.326376843	3.953559172	3.93440904	3.392139519	3.213695663	3.267534555	3.919967571	4.065608132	3.376164012	3.815813172	3.656129458	2.269540024	2.296929386	3.000014733	3.077846234	2.990058456	2.648822762	2.211635028	1.931448556	2.593668957	2.466611208	1.226787192	0.959760201	1.540699906	3.928443466	4.636045354	4.27772338	4.786180819	2.95791321	3.793252829	2.605735436	2.143013456	2.95790557	2.739296356	5.873711711	4.808472866	7.435312779	4.329751826	4.040593899	1.7364817	1.886300365	2.249798253	2.057112062	1.906458368	2.154294399
Adenosine	0.064788597	0.042033378	0.080348804	0.0639919	0.07298819	0.061751992	0.176965178	0.141647408	0.075037651	0.08444898	0.062648967	0.096037547	0.256315263	0.12994858	0.222057452	0.140239519	0.207475693	0.286784646	0.21215975	0.482278539	0.332753536	0.231109468	0.249514442	0.197093505	0.134360444	0.555945772	0.187429892	0.558293752	0.371231867	0.522215303	0.482839768	0.164929305	0.122995055	0.149511213	1.554665012	0.832454536	2.090900078	0.874726044	0.877149015	0.994569067	0.456715169	0.071508778	0.046047111	0.046036637	0.102795664
Alanine	11.1775756	10.39487158	8.866167423	11.08581456	11.46439261	15.98270384	14.92769563	11.30989055	9.9011253	13.94342052	18.32422045	5.580625329	6.731829617	10.92894082	11.50762104	11.08516092	11.44191128	11.21908103	6.053584094	5.974168525	7.117295621	7.200013441	7.205330491	7.359350457	4.786302912	5.07619169	4.955037085	5.561282643	7.155169728	8.24849732	9.86470586	10.13541283	9.400838374	10.35704951	8.363762116	8.788284563	7.158028185	9.861385193	8.042342628	7.115938607	8.479860256	7.392686576	8.42628028	8.20836242	8.866914301
AMP	0	0	0	0	0	0	0	0	0	0	0	0.133809637	0.144742737	0.105785806	0.087905704	0.121794089	0.028957039	0.016145319	0.129007802	0.052607034	0.073508281	0.06678736	0.039706783	0.045222841	0	0.101697397	0.073006119	0.092519473	0.078919222	0.094086749	0.084535038	0.079529017	0.095885941	0.067959642	0.353085282	0.135612894	0.144200005	0.170455062	0.163943328	0.098701299	0.05943969	0.08586797	0.101303645	0.106817033	0.11477798
Aspartate	0.408613798	0.35564043	0.432713058	0.801178589	0.729298929	0.676891452	0.37238239	0.515211744	0.526324163	0.502691561	0.365251509	0.262797305	0.371764828	0.342698864	0.218235465	0.446216652	0.955880816	0.3623119	0.79177774	0.979628282	0.770173183	0.651407785	0.887061143	1.178461695	1.018836055	0.705644341	1.139435684	0.875271821	2.248159417	0.944928792	1.66709188	1.78433225	1.194809107	3.062888808	0.656695035	1.446031758	1.809409651	1.357217882	1.872852377	3.676033058	4.399750111	1.647286543	1.614718703	1.529439376	3.05864398
Betaine	2.762085302	2.64256753	4.149241502	3.709254935	4.90046906	0.968988178	3.404182364	3.188908926	3.556201345	3.127947543	3.550710524	11.23960765	9.249319365	9.876976117	11.86039045	10.42193921	10.8421722	11.83616059	4.81792169	3.756710951	4.061710656	1.474446484	0.848929368	1.377051783	4.443875723	4.212984181	4.825606915	3.343408685	2.475571386	5.365313803	5.270112295	4.755194739	6.495745375	4.074964713	0.913590006	1.305202983	3.90842098	0.866427798	1.131870304	6.727744982	2.930740631	3.653552895	5.755888914	2.714055316	5.020590665
Cystathionine	0.28914911	0.299595926	0.302618713	0.338303845	0.277728225	0.140027193	0.160111351	0.254433134	0.188389581	0.25868337	0.173489447	0.504699411	0.810300858	0.365388299	0.347800829	0.34232548	0.292555653	0.333031407	2.210252146	2.346558078	2.530136883	0.518589149	1.955414007	2.420951124	1.783283001	1.44030634	1.142511996	0.719214097	1.912233518	1.462405913	0.998046555	1.135290067	0.641682773	0.948821162	1.33140759	1.544754152	2.228791334	1.67385848	1.897008783	1.414876033	1.331934277	2.196382058	2.284277811	1.66393857	1.582927091
Cysteine	0.438094324	0.379684213	0.376261623	0.469416138	0.393390022	0.352868527	0.592063301	1.049869304	0.466532677	1.391740543	0.819657318	0.37410442	0.556139504	0.66035095	0.656999587	0.833841939	0.626009392	0.448511484	1.292523662	1.215080304	1.311351433	1.464617401	0.871476852	1.639669606	1.90305574	1.119213757	1.675013975	0.719408602	1.796969917	1.406224617	0.930646998	0.897236767	1.396119381	0.889225783	0.615211146	0.945591727	2.414448841	0.717798259	0.959503562	1.030932704	0.58469246	0.723416109	0.887515434	0.600883422	0.447760253
Formate	0.36867797	0.503016716	0.412351525	0.211031066	0.123706821	0.549186652	0.33896532	0.522375992	0.385794285	0.479478097	0.328706279	0.673066491	0.958489851	0.361557615	0.504502301	0.397119258	0.563915947	0.447690535	6.449778669	8.063947404	6.205853437	6.747203542	4.993521743	7.951216592	4.137789835	1.382271025	3.718510015	8.602430792	0.377981537	4.959522391	4.920548488	4.283358153	7.442054268	3.656228763	0.487199569	0.377724586	0.492983768	1.224673299	0.618598901	5.373317591	4.769731854	7.393548128	7.412561652	7.819307705	6.136838056
Fucose	0	0	0	0	0	0	0	0	0	0	0	0.102466839	0.111141744	0.530697037	0.417360994	0.481751231	0.580931939	0.586704467	0.259849837	0.345784613	0.191787038	1.555347399	1.270782854	0.408567223	0	0	0	0	0	0.125900255	0	0.182543114	0.604432842	0	0.306370501	0.336945884	0.226213758	0.29742959	0.266625455	0.350413223	0.548907341	0.170012837	0.314143626	0.353248441	0.589025459
Fumarate	0	0	0	0	0	0	0	0	0	0	0	0.051434335	0.060309474	0.038306838	0.032486891	0.021157993	0.055824395	0.086199584	0.052581379	0.062559716	0.043560463	0.094342397	0.037965985	0.056154406	0	0	0	0	0	0	0	0	0	0	0.141670021	0.090092482	0.050169585	0.046663423	0.114238217	0.023612751	0.101290084	0.020677237	0.015349037	0.023770551	0.031532412
Glutamate	5.477721635	7.373311746	5.715616442	7.921201796	7.977049528	6.967053002	7.215181229	8.10010296	9.158173006	7.239665673	7.035358515	11.87932219	7.067839542	8.097770837	5.936310407	8.699461556	10.20720702	7.792442349	10.31940131	9.068599572	11.73803222	15.06059168	21.91590617	13.20331278	5.772636536	5.590916117	4.26901967	2.782262195	6.341055648	4.904017978	8.879986901	11.52690376	5.827957529	10.12232736	5.043888646	7.014695506	5.989106891	5.770406864	6.554391593	10.15442739	11.93767324	6.260320669	3.952547599	6.555256	8.788083271
Glutamine	1.892581191	3.146795085	6.934504142	4.647091781	2.423650972	0.58671394	0.646983528	0.721132688	0.944997136	0.913996785	0.822870086	1.699744034	3.07104456	2.041459785	2.258029995	2.416351331	2.363133211	3.325662026	4.796522292	4.000978206	2.056114346	6.449810769	5.283240339	3.97564083	3.929979014	2.789220618	6.245287054	7.045419476	4.875338782	2.095968484	5.150544718	3.902793123	4.029619217	3.19619426	2.483729743	3.440584482	2.13866633	3.634006439	2.90099633	2.225265643	2.093126224	1.945096192	1.003485937	1.942264641	1.410129472
Glycine	2.73431876	3.056674139	2.121622973	3.377492485	2.571842649	3.238128845	2.735114512	2.805109951	2.749082579	2.926230547	2.512785811	1.287465694	1.681772754	1.138891754	1.072831787	1.096689317	1.343964846	1.114847947	1.373229964	1.275649484	1.77690388	1.415976041	1.669923065	1.703827479	1.843425296	1.836790593	1.636747664	2.02888008	4.087704178	2.570125088	3.256502915	3.871301767	2.885413791	4.748810706	1.309030992	1.63181194	1.988157575	1.627251894	2.164748077	5.165053129	5.589756964	4.580295168	4.305575452	4.776376285	5.906020799
Histidine	0.03119451	0.059504041	0	0	0	0	0	0	0	0	0	0.1084943	0.23348382	0.113741841	0.084848114	0.126134191	0.066869863	0.058013688	0.072146543	0.081043269	0.082583377	0.203638441	0.029013307	0.054853029	0	0	0	0	0	0.118454541	0.053310384	0.152119262	0.070483697	0.070573475	0.167170624	0.170606711	0.332861679	0.178184935	0.231678724	0.042975207	0.071570239	0.054277747	0.080497172	0.06409022	0.068740659
Homocysteine	0.46328989	0.39144664	0.202639928	0	0	0.015683046	0.361049645	0.693089776	0.712062236	0.58874147	0.060440189	0.142649913	0.249853534	0.17238077	0.217088869	0.324693819	0.152546876	0.162000487	0.973978332	1.279061832	1.134387053	0.6724101	1.019859194	1.503936014	1.652761427	0.36692421	1.525775362	2.4214557	1.911714312	1.212297612	0.852585363	1.491836266	1.243505108	1.123947932	0.874285656	0.9241592	0.890435033	0.783502178	0.537358194	0.722550177	1.101453846	0.93248595	1.315583025	0.825048745	0.636954726
Isocitrate	0.902412604	0.974551644	0.46673023	0.865454897	0.909204324	0.349367847	0.706117213	0.49433308	0.686077466	0.780185841	0.051404281	1.850832392	2.37705483	1.135650406	0.98263289	1.124899974	1.112905585	1.29408835	3.700261684	4.536148141	2.482946381	2.934443376	2.201612643	2.876107634	5.318370272	2.724134284	4.254688561	2.390788769	0.975586962	4.015270482	3.988378336	3.46778541	2.900374005	2.891944169	1.121082097	3.101552246	2.75091552	2.41206133	3.029505622	2.613459268	2.292067228	2.34657921	3.997912531	2.110463857	2.432410275
Isoleucine	2.185843863	1.387274438	2.253058497	1.296760303	2.338536948	3.306602142	1.817307427	2.9541263	2.540674119	2.624055285	0.571671824	0.060676442	0.064617293	0.261665169	1.083915549	0.099551071	0.226879894	1.055466011	0.585732104	0.319623277	0.215382288	0.448945474	0.426910091	0.524194545	0.730664892	0.589844905	0.741315986	1.081122786	3.577844467	1.336505659	1.887187611	0.813437735	3.694972263	0.613727848	1.122971031	3.709723919	0.839063781	4.781039986	5.023070411	0.656434475	1.088110242	1.804088924	1.051238497	1.397046434	1.012190431
Lactate	1.091465045	1.121927931	0.886397277	1.183423538	1.070104807	1.971582881	2.807615024	2.853212756	3.003229536	2.298399739	2.623626291	1.416855192	1.376779129	2.046763809	2.433459204	2.06371811	1.72697393	1.8895496	2.047616718	2.097456663	2.295696892	1.918099375	2.409679502	3.727793633	0.753698111	0.909581522	1.401822527	0.731597572	1.585134111	2.247590296	1.821311207	1.93591776	2.989633274	1.781065398	1.025618299	1.445462753	1.407752553	1.725125724	1.537725761	2.506257379	3.596707769	2.592695766	1.86848945	2.581060588	2.799447552
Leucine	4.09607909	3.347621222	4.088888455	3.346776372	4.483177155	6.505243318	4.24527548	5.877139295	4.123093566	5.252112892	4.62096371	0.45045226	0.571647655	1.314219204	2.175857272	0.646132563	0.909907785	1.919924692	0.460392771	0.65090541	0.484307646	0.402152317	0.121607205	0.4568483	0.759584378	1.572919746	0.75662251	1.289437479	1.076312811	3.140737532	2.120991725	1.821161124	2.196139461	1.808249255	1.755545836	1.471447322	3.116522617	2.206537654	1.574552097	2.040141677	2.494647395	3.818683607	3.146211517	3.692258624	2.804492738
Lysine	2.152249775	2.056348943	2.428752923	3.211682361	3.272109534	3.096141271	3.463751923	2.509533567	2.580977027	2.369774469	2.999319295	2.465231595	2.228435055	2.768111031	2.110883491	2.138042343	2.321339547	3.079377502	2.104477977	2.350254789	2.161990471	5.434558888	3.669520195	3.277972767	2.414137278	2.100932633	1.94925587	1.345195536	2.755942306	1.894595765	2.948825839	2.930297353	2.655187128	2.047153537	6.578574553	7.988737491	2.987343445	6.391695388	6.523343302	2.92892562	2.922855774	3.901679738	2.232091085	3.050152854	3.203062428
Methionine	2.146593628	2.591539356	2.39083414	2.659361162	2.785210681	3.38851805	2.541731382	2.74042703	2.744575016	2.699298927	2.695311167	0.317446285	0.294224076	1.198414686	1.380119552	1.161248322	1.23351016	1.294362	0.545378953	0.618772465	0.511532935	0.447685335	0.565262119	0.659798	1.935046322	1.741059443	1.856741436	2.218262968	1.641208295	2.44794769	2.092432591	1.987157932	2.173749341	1.662920174	3.169993854	1.743431784	2.172012581	0.511024163	1.914830223	1.582054309	1.619428287	2.323030134	1.569012682	2.296114869	1.850321946
N-Acetylglucosamine	0	0	0	0	0	0	0	0	0	0	0	1.043554434	1.100647896	0.313232066	0.751402669	0.247385767	0.2474782	0.601481538	0.953801756	0.773181218	0.932012403	1.284249524	0.971033943	0.73696964	0	0	0	0	0	0	0	0	0	0	0.791826439	0.593472373	0.110853754	0.729961442	0.206756554	0.165289256	0.253528473	0.117458193	0.141893321	0.189863515	0.297665971
NAD+	0	0	0	0	0	0	0	0	0	0	0	0.039781243	0.057294	0.066594964	0.238109798	0.150276003	0.161204135	0.151601807	0.267186774	0.223793166	0.226272404	0.681231072	0.502261795	0.318772229	0	0	0	0	0	0	0	0	0	0	0.109921406	0.1619768	0.07870917	0.0888367	0.115491287	0.106257379	0.14738617	0.110565781	0.149397294	0.098392028	0.200546141
Phenylalanine	3.965302107	3.605875678	3.348557745	3.568614959	3.551470082	4.459446024	3.620376276	3.48816978	3.91375708	2.994670242	2.761172901	2.449560196	1.999259055	1.721155688	1.607909985	1.535853305	1.665179011	1.474697002	0.91589425	0.956310569	1.136504575	0.883693383	0.652633621	0.894371155	1.999283411	1.452510027	1.765127386	2.281088034	1.780355344	2.206638869	1.6994589	1.632212988	1.83819875	1.667625072	8.517928159	5.200517415	3.778640975	6.026743086	5.691444038	2.00661157	2.047030138	2.926403396	3.216475998	2.906325975	2.665119476
Proline	9.487930124	8.954493247	7.066061592	8.733756723	9.547111778	7.928199656	8.933690363	10.59755965	9.762053751	9.865588708	8.825673225	17.81998786	18.71273736	15.46417574	14.38901714	14.86647407	15.73232949	14.60467229	15.63562327	13.6320465	12.21719731	6.877249873	6.157452731	8.410602576	4.563904387	4.956053165	4.857945699	6.67923168	4.598083094	4.257256187	3.079436281	3.563860733	3.970481187	4.68137383	3.918302168	3.648840368	3.828510144	2.115313787	2.301541555	3.175914994	3.99822894	3.718456444	4.85541207	3.39497629	3.484331544
Pyroglutamate	1.236810893	0.831153825	0.720213028	0	0	0.877970502	0.691878635	0.821841539	0.941947903	1.160406369	0.875278356	0.956357163	0.961936106	2.71713347	2.345935699	2.094641331	2.521053559	2.898495202	2.260999291	2.401440011	1.853437193	1.786036821	1.636350524	2.605811688	2.605057071	1.876655973	2.262214269	2.054878895	2.013997778	2.013727189	1.859390053	2.175572315	1.120610457	1.611166292	1.839458079	2.013424728	1.95961799	1.883133418	2.679899086	1.758205431	1.534514444	1.667676597	2.374666585	1.399754471	1.463734573
Pyruvate	0.525336112	0.755562936	0.735697547	0.968410754	0.84227905	0.564169562	0.727910954	0.559834772	0.657838916	0.842355233	0.968649413	1.349347628	1.438380949	0.900505356	0.683753497	1.128968819	1.15469925	0.858164742	2.192521216	1.798591838	1.748771081	2.384518774	2.331011992	1.859341998	0.575574551	0.651405729	0.852288288	0.847652132	0.68067829	0.536091406	0.987384478	1.045619766	0.902833906	0.817084009	0.39565894	0.597360575	0.416077099	0.649195639	0.720584877	0.778276269	1.151189097	0.504582018	0.371446698	0.392063645	0.626864354
Serine	0.751753406	0.854678678	2.108942737	0.747709801	0.781183505	0.884691807	1.228149958	0.704757265	0.904031351	1.329571151	1.031900774	1.807434672	1.858393356	0.430804591	0.380669918	2.045815193	0.394651605	0.362859199	1.392795128	1.453660312	1.517053619	1.487131882	1.536876328	1.854071422	3.753646926	4.059760103	1.783660285	3.046205275	2.483359467	3.34854064	2.192579956	2.151019733	1.192299003	1.467928276	1.743703676	1.233603168	1.189349628	1.994591363	2.289010854	1.659976387	1.345884408	1.612250114	1.377661352	1.391329466	1.27075621
Succinate	4.113561727	3.321674693	2.726738473	3.321606225	3.976573822	2.530011328	2.514271268	2.097691679	2.87834355	2.624722339	3.726609546	5.786764499	5.464469104	4.684042255	4.060861323	4.948257856	4.863588464	4.548601514	7.289246497	6.662041039	7.093700371	6.436033251	5.134692206	5.249363301	1.700619338	2.260394152	1.533953848	1.499697221	1.841621582	3.958412303	3.961723144	5.506183515	5.814001355	9.631972398	2.082186048	1.606870548	2.385909256	0.247242254	0.320855541	2.519952774	4.793386425	1.35809241	4.006780864	2.47965963	3.380274584
Tyrosine	2.379695459	2.150448356	1.609170737	1.858040369	1.657857948	2.176022584	5.785802395	2.049179489	1.617021615	1.584919253	1.692325301	1.758009491	1.393148844	1.190163983	1.158444298	1.28087236	1.229032268	1.023722673	0.753870234	0.698962646	0.948347576	0.58067199	0.543626481	0.77165133	1.409377079	1.749466428	1.805644656	1.765131505	1.709224203	1.706760708	1.760765842	1.464614925	1.766108587	1.434993988	3.000861644	2.493949579	2.550237179	2.943887944	2.905242845	1.428099174	1.548464576	2.158760974	2.002878797	1.906157475	1.831402499
UDP-glucose	0	0	0	0	0	0	0	0	0	0	0	0.291327287	0.142588827	0.391908417	0.383345309	0.293770599	0.32479648	0.395423486	0.223165154	0.240854907	0.248052636	1.087919889	0.79952385	0.319748262	0	0	0	0	0	0.157375318	0	0.235384541	0.052410954	0.245700246	0.260018977	0.398113938	0.154414172	0.183016105	0.231121804	0.234238489	0.273543879	0.127509628	0.126544284	0.179633151	0.488752389
Uracil	2.988502595	1.708146518	1.749750663	1.365587147	1.952492383	1.922713391	2.353869333	2.404116781	2.512568144	2.503318591	5.073763135	0.668646353	1.213081986	1.966908786	2.343642507	1.921579797	1.717719618	1.894475291	0.472620998	0.510146049	0.503062845	0.2105272	0.215527425	0.234443017	1.7469417	2.647929034	1.535754615	2.487003834	0.711830614	1.89561109	1.149981151	1.038680993	1.442606491	1.565162842	8.095242939	2.38289874	4.077855986	3.190448151	2.682474841	0.321605667	0.468845718	0.552254537	0.553588605	0.498278892	0.449021549
Uridine	0.833853242	1.782699546	1.593930068	2.256638804	1.440642296	3.400700416	1.088524724	1.392115643	1.313556626	1.650423913	2.074845436	0.405045387	0.414843023	2.928705082	1.782574796	2.736162537	1.734138558	0.941901481	0.298368754	0.282940534	0.795583453	0.363676077	0.232769619	0.449755797	1.301888724	1.743771373	1.416378731	1.445949048	1.193653233	1.209251638	0.572705845	0.70188361	1.014684104	0.999006744	0.452326948	1.336024095	3.890696396	2.993677419	2.787802338	1.506965762	1.019572641	1.006005014	0.883081268	1.550200997	1.759508599
Valine	4.284960133	3.612621776	4.778498221	4.888412347	5.021494206	6.69974109	4.900685922	5.235836794	4.775496892	5.226364625	6.018517589	0.347985422	0.302839715	1.595921795	2.170888688	0.579132251	1.168132928	2.263902077	0.58389787	0.725977069	0.212357256	0.470367835	0.440173317	0.516321216	0.755233659	1.702007642	0.718581295	1.866209191	1.133425406	3.290667136	3.206619627	2.449920738	1.412786466	2.261487793	5.276082177	3.605026971	3.584571801	4.277688859	4.311465869	2.92798111	3.550611683	4.97919353	4.328769553	4.971354982	4.274533793
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CAS #	PubChem ID	KEGG ID
Acetate	71-50-1	176	C00033
Acetoacetate	541-50-4	96	C00164
Adenine	73-24-5	190	C00147
Adenosine	58-61-7	60961	C00212
Alanine	56-41-7	5950	C00041
AMP	61-19-8	6083	C00020
Aspartate	56-84-8	5960	C00049
Betaine	107-43-7	247	C00719
Cystathionine	56-88-2	439258	C02291
Cysteine	54-90-4	5862	C00097
Formate	141-53-7	284	C00058
Fucose	2438-80-4	25310	C01019
Fumarate	142-42-7	444972	C00122
Glutamate	56-86-0	33032	C00025
Glutamine	56-85-9	5961	C00064
Glycine	56-40-6	750	C00037
Histidine	71-00-1	6274	C00135
Homocysteine	6027-13-0	778	C00155
Isocitrate	320-77-4	1198	C00311
Isoleucine	73-32-5	6306	C00407
Lactate	50-21-5	61503	C00186
Leucine	61-90-5	6106	C00123
Lysine	56-87-1	5962	C00047
Methionine	59-51-8	6137	C00073
N-Acetylglucosamine	7512-17-6	439174	C00140
NAD+	53-84-9	5893	C00003
Phenylalanine	63-91-2	6140	C00079
Proline	609-36-9	145742	C00148
Pyroglutamate	28874-51-3	7405	C01879
Pyruvate	127-17-3	1060	C00022
Serine	302-84-1	5951	C00716
Succinate	110-15-6	1110	C00042
Tyrosine	60-18-4	6057	C00082
UDP-glucose	133-89-1	53477679	C00029
Uracil	66-22-8	1174	C00106
Uridine	58-96-8	6029	C00299
Valine	72-18-4	6287	C00183
METABOLITES_END
#END