#METABOLOMICS WORKBENCH MWoodford_20251027_090308 DATATRACK_ID:6598 STUDY_ID:ST004378 ANALYSIS_ID:AN007314 PROJECT_ID:PR002775
VERSION             	1
CREATED_ON             	November 24, 2025, 11:20 am
#PROJECT
PR:PROJECT_TITLE                 	Coordinated regulation of the metaboproteome by Hsp90 chaperones controls
PR:PROJECT_TITLE                 	metabolic plasticity
PR:PROJECT_SUMMARY               	Heat shock protein 90 (Hsp90) chaperones participate in the stabilization and
PR:PROJECT_SUMMARY               	activation of hundreds of proteins, thereby acting as signaling hubs. A
PR:PROJECT_SUMMARY               	mitochondrial subpopulation of Hsp90 has been previously described; however,
PR:PROJECT_SUMMARY               	little is known about its role in metabolism. Here, we showed that loss of
PR:PROJECT_SUMMARY               	individual Hsp90 isoforms differentially affects oxygen consumption and
PR:PROJECT_SUMMARY               	metabolic flexibility. Proteomic and metabolomic evaluation demonstrated that
PR:PROJECT_SUMMARY               	Hsp90 regulates the mitochondrial metabolic network, including respiration,
PR:PROJECT_SUMMARY               	fatty acid oxidation, and redox homeostasis. Loss of the mitochondrial chaperone
PR:PROJECT_SUMMARY               	TRAP1 induced compensatory binding of Hsp90s to TRAP1-dependent proteins,
PR:PROJECT_SUMMARY               	indicating a mechanism for the role of Hsp90 chaperones in metabolic
PR:PROJECT_SUMMARY               	reprogramming. When considered with previous findings, a temporal pattern of
PR:PROJECT_SUMMARY               	regulation emerges whereby Hsp90s control the transcription, translation,
PR:PROJECT_SUMMARY               	import, and assembly of mitochondrial protein complexes. Our findings expand the
PR:PROJECT_SUMMARY               	scope of Hsp90-regulated processes and potentially inform the effects of
PR:PROJECT_SUMMARY               	isoform-specific Hsp90 inhibitors on metabolic reprogramming in cancer and other
PR:PROJECT_SUMMARY               	diseases.
PR:INSTITUTE                     	SUNY Upstate Medical University
PR:DEPARTMENT                    	Urology
PR:LABORATORY                    	Woodford
PR:LAST_NAME                     	Mark
PR:FIRST_NAME                    	Woodford
PR:ADDRESS                       	750 East Adams St, 3236WH, Syracuse, NY 13210, USA
PR:EMAIL                         	woodform@upstate.edu
PR:PHONE                         	3154646118
PR:FUNDING_SOURCE                	Internal Pilot Program
#STUDY
ST:STUDY_TITLE                   	Metabolomic analysis of WT, Hsp90alpha KO or Hsp90beta KO HEK293 cells.
ST:STUDY_SUMMARY                 	In order to determine the contribution of distinct Hsp90 isoforms to cell
ST:STUDY_SUMMARY                 	metabolism, wild-type Hsp90alpha KO or Hsp90beta KO HEK293 cells were grown in
ST:STUDY_SUMMARY                 	the presence of 13C glucose, in triplicate. Metabolites were methanol-extracted
ST:STUDY_SUMMARY                 	and samples were submitted to the Weill Cornell Medicine Proteomics and
ST:STUDY_SUMMARY                 	Metabolomics Core for analysis. Our data showed that the most significantly
ST:STUDY_SUMMARY                 	dysregulated pathways between the WT and Hsp90 KO cells were the pentose
ST:STUDY_SUMMARY                 	phosphate pathway (PPP) and Ala/Asp/Glu metabolism. Hsp90 KO largely
ST:STUDY_SUMMARY                 	corresponded to increased abundance of PPP intermediates. Significantly, most of
ST:STUDY_SUMMARY                 	the identified metabolites relating to Ala/Asp/Glu metabolism were elevated in
ST:STUDY_SUMMARY                 	both Hsp90 KO cell lines, with the exception of pyruvate. We also observed
ST:STUDY_SUMMARY                 	increased levels of several TCA cycle metabolites in Hsp90 KO cells, with
ST:STUDY_SUMMARY                 	Hsp90β KO cells generally exhibiting a greater increase than Hsp90α KO.
ST:STUDY_SUMMARY                 	Importantly, we observed a marked reduction in NAD+ levels in both Hsp90 KO cell
ST:STUDY_SUMMARY                 	lines, particularly in Hsp90β KO cells.
ST:INSTITUTE                     	SUNY Upstate Medical University
ST:DEPARTMENT                    	Urology
ST:LABORATORY                    	Woodford
ST:LAST_NAME                     	Woodford
ST:FIRST_NAME                    	Mark
ST:ADDRESS                       	750 East Adams St, 3236WH, Syracusse, NY 13210, USA
ST:EMAIL                         	woodforrm@upstate.edu
ST:PHONE                         	3154646118
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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	Genotype:Wild-type | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_WT_1.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_2	Genotype:Wild-type | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_WT_2.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_3	Genotype:Wild-type | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_WT_3.raw
SUBJECT_SAMPLE_FACTORS           	-	aKO_1	Genotype:Hsp90alpha knockout | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_aKO_1.raw
SUBJECT_SAMPLE_FACTORS           	-	aKO_2	Genotype:Hsp90alpha knockout | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_aKO_2.raw
SUBJECT_SAMPLE_FACTORS           	-	aKO_3	Genotype:Hsp90alpha knockout | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_aKO_3.raw
SUBJECT_SAMPLE_FACTORS           	-	BKO_1	Genotype:Hsp90beta knockout | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_BKO_1.raw
SUBJECT_SAMPLE_FACTORS           	-	BKO_2	Genotype:Hsp90beta knockout | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_BKO_2.raw
SUBJECT_SAMPLE_FACTORS           	-	BKO_3	Genotype:Hsp90beta knockout | Sample source:HEK cells	RAW_FILE_NAME(Raw file name)=ll_250224_MW2042_BKO_3.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	KO cells were generated using CRISPR/Cas9 as described in Bhattacharya et al
CO:COLLECTION_SUMMARY            	(https://doi.org/10.1038/s41467-020-19783-w) or Joshi et al
CO:COLLECTION_SUMMARY            	(https://doi.org/10.1038/s41467-020-19783-w). Cells were cultured for 24 hours
CO:COLLECTION_SUMMARY            	prior to medium change. At 50% confluency, culture medium was changed to
CO:COLLECTION_SUMMARY            	low-glucose DMEM + 13C glucose (3.5g/L) and cultured an additional 18 h prior to
CO:COLLECTION_SUMMARY            	metabolite extraction. 1 ml of methanol was added to one 10 cm dish of indicated
CO:COLLECTION_SUMMARY            	cell type (10 million cells/sample) and cells were removed using a cell scraper.
CO:SAMPLE_TYPE                   	HEK cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were cultured for 18 h in the presence of 13C glucose (3.5g/L) in
TR:TREATMENT_SUMMARY             	low-glucose DMEM.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Washed cells with cold PBS twice to remove residual culture medium Remove liquid
SP:SAMPLEPREP_SUMMARY            	from the dish as thoroughly as possible Put dish on dry ice. Added cold (-80C)
SP:SAMPLEPREP_SUMMARY            	80% methanol to dish (1 ml to each 10 cm dish) Scraped cells from dish and
SP:SAMPLEPREP_SUMMARY            	transferred lysate into a cold centrifuge tube on dry ice Vortex 1 min, let it
SP:SAMPLEPREP_SUMMARY            	sit on dry ice for 5 min, vortex 1 min again. Spin at 14,000 rfc for 20 min at
SP:SAMPLEPREP_SUMMARY            	4C. Transferred the supernatant to a clean tube Speedvac with no heat. Store in
SP:SAMPLEPREP_SUMMARY            	-80C until sample submission
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% acetonitrile
CH:SOLVENT_B                     	100% water; 0.1% ammonium hydroxide; 20mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.1 min: 0% B, 0.10-5.0 min: 98% B, and 98% B, 5 min for cleaning and
CH:FLOW_GRADIENT                 	equilibration of column.
CH:FLOW_RATE                     	0.15 ml/min
CH:COLUMN_TEMPERATURE            	30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Weill Cornell Medicine Proteomics and Metabolomics Core
AN:OPERATOR_NAME                 	Guoan Zhang
AN:SOFTWARE_VERSION              	El-MAVEN (v0.12.0)
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The raw data was processed using El-MAVEN (v0.12.0). Metabolites and their 13C
MS:MS_COMMENTS                   	isotopologues were identified on the basis of exact mass within 5 ppm and
MS:MS_COMMENTS                   	standard retention times.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	normalized peak intensity
MS_METABOLITE_DATA_START
Samples	aKO_1	aKO_2	aKO_3	BKO_1	BKO_2	BKO_3	WT_1	WT_2	WT_3
Factors	Genotype:Hsp90alpha knockout | Sample source:HEK cells	Genotype:Hsp90alpha knockout | Sample source:HEK cells	Genotype:Hsp90alpha knockout | Sample source:HEK cells	Genotype:Hsp90beta knockout | Sample source:HEK cells	Genotype:Hsp90beta knockout | Sample source:HEK cells	Genotype:Hsp90beta knockout | Sample source:HEK cells	Genotype:Wild-type | Sample source:HEK cells	Genotype:Wild-type | Sample source:HEK cells	Genotype:Wild-type | Sample source:HEK cells
1-Methyladenosine	1	1	1	1	1	1	1	1	1
1-Methylnicotinamide	0	0	0	0	0	0	0	0	0
2-Hydroxycaproic acid	0	0	0	0	0	0	0	0	0
2-Hydroxyvaleric acid	1	1	1	1	1	1	1	1	1
3-Hydroxymethylglutaric acid	1	1	1	1	1	1	1	1	1
3-Methylhistidine	1	1	1	1	1	1	1	1	1
3-Phosphoglyceric acid	0.31938648	0.282747673	0.482991597	0.376556073	0.404130661	0.411475675	0.36885757	0.365763237	0.370490883
4-Acetamidobutanoic acid	1	1	1	1	1	1	1	1	1
4-Guanidinobutanoic acid	1	1	1	1	1	1	1	1	1
4-Hydroxyproline	1	1	1	1	1	1	1	1	1
4-Pyridoxic acid	0	0	0	0	0	0	0	0	0
4-Trimethylammoniobutanoic acid	1	1	1	1	1	1	1	1	1
5-Thymidylic acid	0.495320214	0.490793269	0.563087892	0.481773531	0.505945042	0.471122449	0.504967429	0.474416095	0.436381964
6-Phosphogluconic acid	0.430077458	0.49176451	0.48083241	0.560528599	0.372587525	0.426064364	0.28654489	0.264564651	0.274168818
6-Phosphonoglucono-D-lactone	0	0	0	0	0	0	0	0	0
Acetyl-CoA	0	0	0	0	0	0	0	0	0
Acetylcholine	1	1	0.97497095	1	1	1	1	1	0.929910349
Acetylcysteine	0.879288199	0.864052686	0.740641502	0.841768279	0.876343415	0.878888368	0.833035152	0.857663154	0.84424028
Adenine	0	0	1	0	0.967660674	0.964455516	0.953528041	0.965703051	1
Adenosine	0	0	0	0	0	0	0	0	0
Adenosine monophosphate	0.748332148	0.686639957	0.734954036	0.741593978	0.6993363	0.704316258	0.711916091	0.715712977	0.692611828
Adenosine triphosphate	0.714405327	0.699757695	0.731644891	0.690480813	0.695927363	0.704514739	0.721316427	0.720919935	0.718116419
ADP	0.712589477	0.702219905	0.737789255	0.687380164	0.710965991	0.709971987	0.72547957	0.714970901	0.718347596
ADP-glucose	0.345385306	0.337286577	0.499971734	0.351701909	0.356145743	0.333442959	0.415617333	0.412886638	0.443823654
AICAR	0	0	0	0	0	0	0	0	0
Allantoin	1	1	1	1	1	1	1	1	1
Aminoadipic acid	1	1	1	1	1	1	1	1	1
Anserine	0	0	0	0	0	0	0	0	0
Argininosuccinic acid	0.926874084	0.907553368	0.902801545	0.907762431	0.893214945	0.895229142	0.884815608	0.891405442	0.878711494
Asymmetric dimethylarginine	1	1	1	1	1	1	1	1	1
Betaine	1	1	1	1	1	1	1	1	1
Butyrylcarnitine	0.843651916	0.842891558	0.664990675	0.871052729	0.876025124	0.879173009	0.800116952	0.796515664	0.799985695
Caprylic acid	1	1	1	1	1	1	1	1	1
Carnosine	1	1	1	1	1	1	1	1	1
CDP	0.652478765	0.621637345	0.711444108	0.646416704	0.656228701	0.658723412	0.68454039	0.667826846	0.652301763
CDP-Ethanolamine	0	0	0	0	0	0	0	0	0
Choline	1	1	1	1	1	1	1	1	1
cis-Aconitic acid	0.770648535	0.762088527	0.656520762	0.782076335	0.788382955	0.803517207	0.734198932	0.750849755	0.745606045
Citicoline	0.735801913	0.734073672	0.80374922	0.76173522	0.751769653	0.839475048	1	1	1
Citric acid	0.775886242	0.769738253	0.653432225	0.766499355	0.782279352	0.790133072	0.737698657	0.741144586	0.747958113
Citrulline	1	1	1	1	1	1	1	1	1
Coenzyme A	0.896032623	0.877380459	0.924349689	0.895226233	0.933967592	0.913645417	1	1	1
Creatine	1	1	1	1	1	1	1	1	1
Creatinine	1	1	1	1	1	1	1	1	1
Cyclic AMP	0.870015444	1	1	0.73860132	1	1	1	1	1
Cytidine	1	1	1	1	1	1	1	1	1
Cytidine monophosphate	0.633676949	0.623733297	0.70754031	0.655502652	0.650107849	0.653726878	0.665646322	0.66862002	0.687454381
Cytidine triphosphate	0.650205641	0.61408454	0.700632028	0.628933463	0.631237909	0.638570905	0.635837767	0.648452167	0.636269012
Cytosine	0.989081303	0.971980457	0.978997699	0.980431914	0.971969789	0.965834324	0.963892644	0.968659087	0.971144242
D-2-Hydroxyglutaric acid	0.903028443	0.924719726	0.911445768	0.880609553	0.95954131	0.908813594	0.909735077	0.855754896	0.890433743
D-Erythrose 4-phosphate	0	0	0	0	0	0	0	0	0
D-Fructose	0.739176472	0.754528708	0.888110711	0.725213755	0.819124008	0.768811383	0.819238569	0.867079554	0.924599869
D-Glucose	0.251392155	0.198472868	0.418330586	0.269744099	0.281603488	0.304379374	0.307805125	0.278193155	0.304316758
D-Glucuronic acid	0	0	0	0	0	0	0	0	0
D-Glyceraldehyde 3-phosphate	0.27465315	0.228008219	0.437011665	0.270164117	0.326007808	0.311046577	0.326854553	0.314382332	0.315762874
D-Ribose	0	0	0	0	0	0	0	0	0
D-Ribose 5-phosphate	0.264603114	0.263333283	0.358450842	0.289607434	0.275202859	0.326828537	0.196550404	0.208211929	0.18525982
D-Ribulose	0	0	0	0	0	0	0	0	0
D-Ribulose 5-phosphate	0.819847309	0.747260052	1	1	0.401000906	0.499646378	0.387563765	0.466950399	0.509487524
D-Sedoheptulose 7-phosphate	0.452155917	0.46082577	0.456578997	0.443415982	0.406469238	0.441286151	0.391219042	0.386616293	0.404320332
dCDP	0.814513562	0.718580175	0.897497804	0.775058892	0.735627994	0.757308928	0.801289666	0.857939236	0.84863945
dCMP	0	0	0	0	0	0	0	0	0
dCTP	0.776492533	0.760001215	0.885801668	0.794517667	0.827560545	0.815089751	0.900472882	0.812801806	0.883849146
Deoxyadenosine	0	0	0	0	0	0	0	0	0
Deoxyadenosine monophosphate	0	0	0	0	0	0	0	0	0
Deoxyadenosine triphosphate	1	1	1	1	1	1	1	1	1
Deoxycytidine	0.662224048	0.62329881	0.735247833	0.658341001	0.62994055	0.657049299	0.610409882	0.677944964	0.68270129
Deoxyguanosine	0	0	0	0	0	0	0	0	0
Deoxyinosine	0	0	0	0	0	0	0	0	0
Deoxyribose 5-phosphate	0	0	0	0	0	0	0	0	0
Deoxyuridine	0	0	0	0	0	0	0	0	0
dUMP	0	0	0	0	0	0	0	0	0
FAD	0.917208614	1	1	1	1	1	1	1	1
Flavin Mononucleotide	0	0	0	0	0	0	0	0	0
Fructose 1,6-bisphosphate	0.245958603	0.182773106	0.37024389	0.272162046	0.28720495	0.320764988	0.290899877	0.272031327	0.297650168
Fructose 6-phosphate	0.341823805	0.33285685	0.476786073	0.33390994	0.403730599	0.382483694	0.355038563	0.377011357	0.364455444
Fumaric acid	0.918483718	0.909746368	0.910095621	0.908388401	0.920085204	0.933581684	0.909202249	0.900853281	0.905546141
Galactonic acid	0.843120764	0.802597076	0.847028503	0.793463855	0.638518401	0.704689522	0.612196463	0.596816254	0.573501246
GDP-glucose	0	0	0	0	0	0	0	0	0
Gluconic acid	0.928219825	0.917832288	0.931051546	0.942773263	0.935164294	0.899639319	0.751442461	0.7267847	0.77396577
Glucosamine	0	0	0	0	0	0	0	0	0
Glucosamine 6-phosphate	0	0	0	0	0	0	0	0	0
Glucose 6-phosphate	0.317099997	0.29559921	0.469646855	0.363401478	0.343105961	0.354728334	0.357415949	0.346309683	0.346756534
Glutathione	0.995483059	0.995345148	0.992765902	0.99266206	0.996052896	0.994867281	0.994752391	0.996259449	0.994941748
Glycerol 3-phosphate	0.356945801	0.290040349	0.552335821	0.519303864	0.469889235	0.515940873	0.351358904	0.335407117	0.343904153
Glycerophosphocholine	0.967748104	0.962727414	0.975014027	0.960612228	0.962440983	0.964023781	0.934246047	0.937154603	0.941912219
Glycine	0.958388146	0.954125631	0.966208549	0.945348849	0.955300842	0.956460627	0.960392976	0.95865002	0.958193657
Guanidoacetic acid	0	0	0	0	0	0	0	0	0
Guanine	0	0	0	0	0	0	0	0	0
Guanosine	0	0	0	0	0	0	0	0	0
Guanosine diphosphate	0.447591443	0.437092132	0.521441414	0.45024169	0.468158785	0.465742092	0.485644666	0.476852548	0.493529165
Guanosine monophosphate	0.460416103	0.453849492	0.518748058	0.528729247	0.45894627	0.485833792	0.478905346	0.496052241	0.497907232
Guanosine triphosphate	0.45554388	0.430879531	0.533600692	0.450997045	0.462029872	0.471050294	0.482446125	0.477410112	0.476703531
Hexanoylcarnitine	0.940555399	0.908027152	0.901877278	0.934101319	0.958546652	0.958324192	0.888965724	0.899703248	0.893828724
Hippuric acid	1	1	1	1	1	1	1	1	1
Hypotaurine	1	1	1	1	1	1	1	1	1
Hypoxanthine	0.969049958	0.97041689	0.967876603	1	0.955738182	1	0.974387678	0.972598453	0.97351445
IDP	0	0	0	0	0	0	0	0	0
Imidazoleacetic acid	1	1	1	1	1	1	1	1	1
Indole-3-propionic acid	0	0	0	0	0	0	0	0	0
Indoxyl sulfate	0	0	0	0	0	0	0	0	0
Inosine	0.623559139	0.577229903	0.408464488	0.716357629	0.575286907	0.194177967	0.62180038	0.535341703	0.648692365
Inosinic acid	0.235468937	0.114027538	0.338234611	0.265931554	0.161113967	0.170026568	0.166151463	0.171060745	0.177574997
Isovalerylcarnitine	1	1	1	1	1	1	1	1	1
Kynurenic acid	0	0	0	0	0	0	0	0	0
L-Acetylcarnitine	0.85212834	0.854987014	0.714498655	0.854767308	0.860131719	0.859181582	0.833899517	0.82838622	0.826771921
L-Alanine	0.897321932	0.898930758	0.755069218	0.893565471	0.897336495	0.892853779	0.895161806	0.886966605	0.893428402
L-Arginine	1	1	1	1	1	1	1	1	1
L-Asparagine	0.942191217	0.935185855	0.916204524	0.942005253	0.954288953	0.939115505	0.92598925	0.93761478	0.927923998
L-Aspartic acid	0.900419986	0.908278843	0.884935767	0.89506241	0.900964031	0.91065991	0.888068744	0.89660902	0.887059764
L-Carnitine	1	1	1	1	1	1	1	1	1
L-Cystathionine	0.983654788	0.980897349	0.989942961	0.980461369	0.982380356	0.983610122	0.982029526	0.982566067	0.983006521
L-Cysteine	0	0	0	0	0	0	0	0	0
L-Cystine	0	0	0	0	0	0	0	0	0
L-Dihydroorotic acid	0.920266857	0.88020741	0.901260246	0.896551384	0.901652808	0.941107566	0.865173702	0.877313861	0.882244742
L-Glutamic acid	0.870892772	0.863958724	0.854827513	0.866919551	0.871273666	0.881660997	0.846446781	0.846174067	0.846336066
L-Glutamine	0.991637437	0.990250569	0.990435413	0.989911111	0.981116751	0.992347958	0.990181738	0.989147969	0.980373145
L-Glyceric acid	0.731762876	0.675901985	0.746754424	0.68436756	0.729995056	0.762613934	0.772425002	0.779556324	0.765677183
L-Histidine	1	1	1	1	1	1	1	1	1
L-Homoserine	1	1	1	1	1	1	1	1	1
L-Isoleucine	1	1	1	1	1	1	1	1	1
L-Kynurenine	1	1	1	1	1	1	1	1	1
L-Lactic acid	0.653158353	0.683220981	0.565464098	0.66468284	0.671304789	0.651600533	0.715946274	0.701629124	0.739838375
L-Leucine	1	1	1	1	1	1	1	1	1
L-Lysine	1	1	1	1	1	1	1	1	1
L-Methionine	0.998101957	0.997970413	0.998296014	0.99791228	0.997628205	0.998296139	0.998260388	0.998209963	0.998124421
L-Palmitoylcarnitine	0	0	0	0	0	0	0	0	0
L-Phenylalanine	1	1	1	1	1	1	1	1	1
L-Pipecolic acid	1	1	1	1	1	1	1	1	1
L-Proline	0.949595103	0.948681549	0.922942471	0.941012949	0.941302374	0.943392844	0.93900659	0.938931993	0.935663239
L-Serine	0.875278496	0.862557137	0.926622559	0.868754039	0.888546449	0.897978103	0.886024363	0.885571753	0.904726148
L-Threonine	1	1	1	1	1	1	1	1	1
L-Tryptophan	1	1	1	1	1	1	1	1	1
L-Tyrosine	1	1	1	1	1	1	1	1	1
L-Valine	1	1	1	1	1	1	1	1	1
Malic acid	0.883720768	0.881294715	0.877898735	0.88330813	0.889436985	0.894224423	0.861148372	0.861689794	0.866827993
myo-Inositol	0.997119154	0.997420634	0.997970994	0.997436433	0.997899994	0.998244602	0.998612029	0.998714931	0.998402285
N-Acetyl-D-glucosamine	0	0	0	0	0	0	0	0	0
N-Acetyl-glucosamine 1-phosphate	0.797894249	0.78207629	0.868323869	0.818685814	0.931718237	0.894279407	0.940787611	0.91919647	0.916105001
N-Acetyl-L-alanine	0.939503258	0.936227826	0.835568054	0.931390064	0.926260032	0.925134191	0.917739745	0.921894342	0.921146801
N-Acetyl-L-aspartic acid	0.984234674	0.985720259	0.953505237	0.978834774	0.980429807	0.981524532	0.978499954	0.979087933	0.979388535
N-Acetyl-L-methionine	0.93808036	0.938894198	0.844442958	0.939831799	0.944772728	0.945328012	0.924683336	0.923106399	0.922385242
N-Acetylasparagine	1	1	1	1	1	1	1	1	1
N-Acetylaspartylglutamic acid	0.999284713	0.999222095	0.993927385	0.995971563	0.995606933	0.998658681	1	0.999036553	1
N-Acetylglutamic acid	0.959970066	0.926607137	0.941620975	0.958454821	0.938237196	0.943287095	0.918587886	0.897283104	0.957315546
N-Acetylglutamine	0.966495871	1	0.988166303	1	1	1	0.969121467	0.979225513	1
N-Acetylornithine	1	1	1	1	1	1	1	1	1
N-Acetylputrescine	0	0	0	0	0	0	0	0	0
N-acetyltryptophan	0	0	0	0	0	0	0	0	0
N-Formyl-L-methionine	0	0	0	0	0	0	0	0	0
N6-Acetyl-L-lysine	1	1	1	1	1	1	1	1	1
N6,N6,N6-Trimethyl-L-lysine	1	1	1	1	1	1	1	1	1
NAD	0.758436285	0.743891872	0.793170181	0.738618946	0.739691198	0.751719753	0.777917485	0.777085339	0.776666624
NADH	0	0	0	0	0	0	0	0	0
NADP	0.804048068	0.786957721	0.844343259	0.791798566	0.762814651	0.747354414	0.813155057	0.796146512	0.819497341
NADPH	1	1	1	1	1	1	1	1	1
Niacinamide	1	1	1	1	1	1	1	1	1
Nicotinamide riboside	0	0	0	0	0	0	0	0	0
Nicotinamide ribotide	0	0	0	0	0	0	0	0	0
Nicotinic acid	0	0	0	0	0	0	0	0	0
Nicotinic acid adenine dinucleotide	0	0	0	0	0	0	0	0	0
Nicotinic acid mononucleotide	0	0	0	0	0	0	0	0	0
O-Phosphoethanolamine	1	1	1	1	1	1	1	1	1
Ornithine	0.998223112	0.999045277	0.99617479	0.996601594	0.987242504	0.995962098	0.995242953	0.996016566	0.99276341
Orotic acid	1	1	1	0.95068535	0.948172943	0.975881426	0.982150887	0.976642592	0.989639279
Oxalacetic acid	0	0	0	0	0	0	0	0	0
Oxidized glutathione	0.999547308	1	0.999936486	1	1	1	0.999060573	0.999604612	0.999548767
Oxoglutaric acid	0.888486621	0.873932479	0.874421498	0.883110735	0.88313222	0.897599061	0.857575406	0.85698566	0.865327229
Palmitic acid	1	1	1	1	1	1	1	1	1
Pantothenic acid	1	1	1	1	1	1	1	1	1
Phosphocreatine	1	1	1	1	1	1	1	1	1
Phosphoenolpyruvic acid	0.305153896	0.290755508	0.496966728	0.37049488	0.414789825	0.441772758	0.387010117	0.374022988	0.388730458
Phosphorylcholine	1	1	1	1	1	1	1	1	1
Phosphoserine	0.804326998	0.775477294	0.840588703	0.813409116	0.802883428	0.808528618	0.784775313	0.778594774	0.794392039
Propionylcarnitine	1	1	1	1	1	1	1	1	1
Purine	0	0	0	0	0	0	0	0	0
Pyridoxine	1	1	1	1	1	1	1	1	1
Pyroglutamic acid	0.996513521	0.996780384	0.995392964	0.995476989	0.995773375	0.99501843	0.997523671	0.997572372	0.996815239
Pyruvic acid	0.652313857	0.687513103	0.572006377	0.664629666	0.650780611	0.629315134	0.711868634	0.689086596	0.733029331
Riboflavin	0	0	0	0	0	0	0	0	0
S-Adenosylhomocysteine	0.753317786	0.745756777	0.770032368	0.728570575	0.741922254	0.748330771	0.75671831	0.762905436	0.751612439
S-Adenosylmethionine	0.740151959	0.755349505	0.757162198	0.732680687	0.723665973	0.727191431	0.824888966	0.765757606	0.7860266
Sedoheptulose 1,7-bisphosphate	0.128925838	0.097574767	0.210996794	0.161624531	0.160789714	0.167316767	0.160634221	0.174740719	0.181784343
Succinic acid	0.923595143	0.909426696	0.906715497	0.922881109	0.929272048	0.915614213	0.906472718	0.890275699	0.935164284
Succinyl-CoA	0	0	0	0	0	0	0	0	0
Taurine	1	1	1	1	1	1	1	1	1
Thiamine	1	1	1	1	1	1	1	1	1
Thiamine monophosphate	0	0	0	0	0	0	0	0	0
Thymidine	0	0	0	0	0	0	0	0	0
Thymidine 5-triphosphate	0.572920468	0.555104502	0.625132127	0.539441147	0.577602763	0.6026494	0.587112564	0.585095234	0.57107144
Thymine	0.982727398	0.976219184	0.978337161	0.959229882	0.971615617	0.976287765	0.981133142	0.967421861	0.976719647
Uracil	1	1	1	1	1	0.982928302	0.988803885	0.989886414	0.98809399
Ureidopropionic acid	1	1	0.989777041	0.980372293	0.985810185	0.982643789	1	0.988865785	1
Ureidosuccinic acid	0.953721219	0.945089393	0.956471048	0.957740351	0.963708787	0.961596123	0.932882807	0.938678638	0.937118385
Uric acid	1	0.963055872	1	1	0.905363407	1	1	1	1
Uridine	0.567748308	0.460548056	0.54151751	0.56529517	0.528846434	0.566175329	0.48316234	0.590116586	0.541144211
Uridine 5-diphosphate	0.464101988	0.439924829	0.511508791	0.454557635	0.407975901	0.421729883	0.404631887	0.40632806	0.406719517
Uridine 5-monophosphate	0.429217059	0.474825224	0.491259324	0.606790454	0.379342622	0.406595583	0.409576811	0.440820677	0.452588284
Uridine diphosphate glucose	0.091394455	0.070977905	0.189257706	0.098973583	0.109802054	0.120025227	0.11206395	0.108898045	0.112623366
Uridine diphosphate glucuronic acid	0.401291857	0.384742983	0.526848392	0.397745829	0.395835584	0.4211357	0.33243857	0.329924213	0.35637067
Uridine diphosphate-N-acetylglucosamine	0.878315445	0.878672327	0.843652654	0.870066622	0.871125609	0.879832001	0.871188165	0.874317829	0.868196482
Uridine triphosphate	0.460134462	0.439373966	0.520420742	0.44424125	0.393563614	0.419963473	0.413649513	0.398944253	0.410716062
Urocanic acid	1	1	1	1	1	1	1	1	1
Xanthine	1	1	0.984795077	0.980258654	1	1	1	1	0.989639702
Xanthosine	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
1-Methyladenosine
1-Methylnicotinamide
2-Hydroxycaproic acid
2-Hydroxyvaleric acid
3-Hydroxymethylglutaric acid
3-Methylhistidine
3-Phosphoglyceric acid
4-Acetamidobutanoic acid
4-Guanidinobutanoic acid
4-Hydroxyproline
4-Pyridoxic acid
4-Trimethylammoniobutanoic acid
5-Thymidylic acid
6-Phosphogluconic acid
6-Phosphonoglucono-D-lactone
Acetyl-CoA
Acetylcholine
Acetylcysteine
Adenine
Adenosine
Adenosine monophosphate
Adenosine triphosphate
ADP
ADP-glucose
AICAR
Allantoin
Aminoadipic acid
Anserine
Argininosuccinic acid
Asymmetric dimethylarginine
Betaine
Butyrylcarnitine
Caprylic acid
Carnosine
CDP
CDP-Ethanolamine
Choline
cis-Aconitic acid
Citicoline
Citric acid
Citrulline
Coenzyme A
Creatine
Creatinine
Cyclic AMP
Cytidine
Cytidine monophosphate
Cytidine triphosphate
Cytosine
D-2-Hydroxyglutaric acid
D-Erythrose 4-phosphate
D-Fructose
D-Glucose
D-Glucuronic acid
D-Glyceraldehyde 3-phosphate
D-Ribose
D-Ribose 5-phosphate
D-Ribulose
D-Ribulose 5-phosphate
D-Sedoheptulose 7-phosphate
dCDP
dCMP
dCTP
Deoxyadenosine
Deoxyadenosine monophosphate
Deoxyadenosine triphosphate
Deoxycytidine
Deoxyguanosine
Deoxyinosine
Deoxyribose 5-phosphate
Deoxyuridine
dUMP
FAD
Flavin Mononucleotide
Fructose 1,6-bisphosphate
Fructose 6-phosphate
Fumaric acid
Galactonic acid
GDP-glucose
Gluconic acid
Glucosamine
Glucosamine 6-phosphate
Glucose 6-phosphate
Glutathione
Glycerol 3-phosphate
Glycerophosphocholine
Glycine
Guanidoacetic acid
Guanine
Guanosine
Guanosine diphosphate
Guanosine monophosphate
Guanosine triphosphate
Hexanoylcarnitine
Hippuric acid
Hypotaurine
Hypoxanthine
IDP
Imidazoleacetic acid
Indole-3-propionic acid
Indoxyl sulfate
Inosine
Inosinic acid
Isovalerylcarnitine
Kynurenic acid
L-Acetylcarnitine
L-Alanine
L-Arginine
L-Asparagine
L-Aspartic acid
L-Carnitine
L-Cystathionine
L-Cysteine
L-Cystine
L-Dihydroorotic acid
L-Glutamic acid
L-Glutamine
L-Glyceric acid
L-Histidine
L-Homoserine
L-Isoleucine
L-Kynurenine
L-Lactic acid
L-Leucine
L-Lysine
L-Methionine
L-Palmitoylcarnitine
L-Phenylalanine
L-Pipecolic acid
L-Proline
L-Serine
L-Threonine
L-Tryptophan
L-Tyrosine
L-Valine
Malic acid
myo-Inositol
N-Acetyl-D-glucosamine
N-Acetyl-glucosamine 1-phosphate
N-Acetyl-L-alanine
N-Acetyl-L-aspartic acid
N-Acetyl-L-methionine
N-Acetylasparagine
N-Acetylaspartylglutamic acid
N-Acetylglutamic acid
N-Acetylglutamine
N-Acetylornithine
N-Acetylputrescine
N-acetyltryptophan
N-Formyl-L-methionine
N6-Acetyl-L-lysine
N6,N6,N6-Trimethyl-L-lysine
NAD
NADH
NADP
NADPH
Niacinamide
Nicotinamide riboside
Nicotinamide ribotide
Nicotinic acid
Nicotinic acid adenine dinucleotide
Nicotinic acid mononucleotide
O-Phosphoethanolamine
Ornithine
Orotic acid
Oxalacetic acid
Oxidized glutathione
Oxoglutaric acid
Palmitic acid
Pantothenic acid
Phosphocreatine
Phosphoenolpyruvic acid
Phosphorylcholine
Phosphoserine
Propionylcarnitine
Purine
Pyridoxine
Pyroglutamic acid
Pyruvic acid
Riboflavin
S-Adenosylhomocysteine
S-Adenosylmethionine
Sedoheptulose 1,7-bisphosphate
Succinic acid
Succinyl-CoA
Taurine
Thiamine
Thiamine monophosphate
Thymidine
Thymidine 5-triphosphate
Thymine
Uracil
Ureidopropionic acid
Ureidosuccinic acid
Uric acid
Uridine
Uridine 5-diphosphate
Uridine 5-monophosphate
Uridine diphosphate glucose
Uridine diphosphate glucuronic acid
Uridine diphosphate-N-acetylglucosamine
Uridine triphosphate
Urocanic acid
Xanthine
Xanthosine
METABOLITES_END
#END