#METABOLOMICS WORKBENCH cbeekman_20240117_124246 DATATRACK_ID:4594 STUDY_ID:ST003277 ANALYSIS_ID:AN005368 PROJECT_ID:PR001952
VERSION                          	1
CREATED_ON                       	03-10-2025
#PROJECT
PR:PROJECT_TITLE                 	Spatial analysis of murine GI reveals role of small intestinal bile acid
PR:PROJECT_TITLE                 	metabolism in amoxicillin-induced dysbiosis
PR:PROJECT_SUMMARY               	Antibiotics cause collateral damage to resident microbes that is associated with
PR:PROJECT_SUMMARY               	various health risks. To-date, studies have largely focused on impacts of
PR:PROJECT_SUMMARY               	antibiotics on large intestinal and fecal microbiota. Here, we employ a GI-wide
PR:PROJECT_SUMMARY               	integrated multiomic approach to reveal that amoxicillin (AMX) treatment reduces
PR:PROJECT_SUMMARY               	overall bacterial abundance, bile salt hydrolase activity and unconjugated bile
PR:PROJECT_SUMMARY               	acids in the small intestine (SI). An accompanying loss of fatty acids and
PR:PROJECT_SUMMARY               	increase in acyl-carnitines in the large intestine corresponded with
PR:PROJECT_SUMMARY               	spatially-distinct expansions of proteobacteria. Parasutterella
PR:PROJECT_SUMMARY               	excrementihominis utilized fatty acid biosynthesis, becoming dominant in the SI
PR:PROJECT_SUMMARY               	while multiple Klebsiella species employed fatty acid oxidation during expansion
PR:PROJECT_SUMMARY               	in the large intestine. Depletion of bile acids and lipids may contribute to
PR:PROJECT_SUMMARY               	AMX-induced dysbiosis in the lower GI. To test this, we demonstrate that
PR:PROJECT_SUMMARY               	restoration of unconjugated bile acids can mitigate losses of commensals in the
PR:PROJECT_SUMMARY               	large intestine while also inhibiting the expansion of Proteobacteria during AMX
PR:PROJECT_SUMMARY               	treatment.
PR:INSTITUTE                     	Brown University
PR:DEPARTMENT                    	MMI
PR:LABORATORY                    	MMI, Belenky Lab
PR:LAST_NAME                     	Beekman
PR:FIRST_NAME                    	Chapman
PR:ADDRESS                       	BMC 613, 171 Meeting Street, Providence RI 02912
PR:EMAIL                         	Chapman_Beekman@brown.edu
PR:PHONE                         	4012071832
PR:DOI                           	http://dx.doi.org/10.21228/M8DD95
#STUDY
ST:STUDY_TITLE                   	LC-MS/MS spatial analysis of mouse GI
ST:STUDY_SUMMARY                 	Untargeted metabolomic analysis of lumenal contents from AMX-treated and
ST:STUDY_SUMMARY                 	untreated mice
ST:INSTITUTE                     	Brown University
ST:LAST_NAME                     	Beekman
ST:FIRST_NAME                    	Chapman
ST:ADDRESS                       	BMC 613, 171 Meeting Street, Providence RI 02912
ST:EMAIL                         	Chapman_Beekman@brown.edu
ST:PHONE                         	4012071832
ST:SUBMIT_DATE                   	2024-01-17
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57/BL6
SU:ANIMAL_ANIMAL_SUPPLIER        	JAX
SU:SPECIES_GROUP                 	Mammals
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	1	A38	Cage #:1 | Organ:Blood | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	2	A40	Cage #:1 | Organ:Blood | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	3	A42	Cage #:1 | Organ:Blood | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	2	A11	Cage #:1 | Organ:Cecum | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	3	A17	Cage #:1 | Organ:Cecum | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	1	A5	Cage #:1 | Organ:Cecum | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	2	A12	Cage #:1 | Organ:Colon | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	3	A18	Cage #:1 | Organ:Colon | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	1	A6	Cage #:1 | Organ:Colon | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	2	A10	Cage #:1 | Organ:DSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	3	A16	Cage #:1 | Organ:DSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	1	A4	Cage #:1 | Organ:DSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	1	A37	Cage #:1 | Organ:Liver | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	2	A39	Cage #:1 | Organ:Liver | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	3	A41	Cage #:1 | Organ:Liver | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	3	A15	Cage #:1 | Organ:MSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	1	A3	Cage #:1 | Organ:MSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	2	A9	Cage #:1 | Organ:MSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	3	A14	Cage #:1 | Organ:PSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	1	A2	Cage #:1 | Organ:PSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	2	A8	Cage #:1 | Organ:PSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	1	A1	Cage #:1 | Organ:Stomach | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	3	A13	Cage #:1 | Organ:Stomach | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	2	A7	Cage #:1 | Organ:Stomach | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	4	A44	Cage #:2 | Organ:Blood | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	5	A46	Cage #:2 | Organ:Blood | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	6	A48	Cage #:2 | Organ:Blood | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	4	A23	Cage #:2 | Organ:Cecum | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	5	A29	Cage #:2 | Organ:Cecum | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	6	A35	Cage #:2 | Organ:Cecum | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	4	A24	Cage #:2 | Organ:Colon | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	5	A30	Cage #:2 | Organ:Colon | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	6	A36	Cage #:2 | Organ:Colon | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	4	A22	Cage #:2 | Organ:DSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	5	A28	Cage #:2 | Organ:DSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	6	A34	Cage #:2 | Organ:DSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	4	A43	Cage #:2 | Organ:Liver | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	5	A45	Cage #:2 | Organ:Liver | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	6	A47	Cage #:2 | Organ:Liver | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	4	A21	Cage #:2 | Organ:MSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	5	A27	Cage #:2 | Organ:MSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	6	A33	Cage #:2 | Organ:MSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	4	A20	Cage #:2 | Organ:PSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	5	A26	Cage #:2 | Organ:PSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	6	A32	Cage #:2 | Organ:PSI | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	4	A19	Cage #:2 | Organ:Stomach | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	5	A25	Cage #:2 | Organ:Stomach | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	6	A31	Cage #:2 | Organ:Stomach | Treatment:Amox	
SUBJECT_SAMPLE_FACTORS           	8	C11	Cage #:3 | Organ:Cecum | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	9	C17	Cage #:3 | Organ:Cecum | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	7	C5	Cage #:3 | Organ:Cecum | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	8	C12	Cage #:3 | Organ:Colon | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	9	C18	Cage #:3 | Organ:Colon | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	7	C6	Cage #:3 | Organ:Colon | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	8	C10	Cage #:3 | Organ:DSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	9	C16	Cage #:3 | Organ:DSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	7	C4	Cage #:3 | Organ:DSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	9	C15	Cage #:3 | Organ:MSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	7	C3	Cage #:3 | Organ:MSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	8	C9	Cage #:3 | Organ:MSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	9	C14	Cage #:3 | Organ:PSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	7	C2	Cage #:3 | Organ:PSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	8	C8	Cage #:3 | Organ:PSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	7	C1	Cage #:3 | Organ:Stomach | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	9	C13	Cage #:3 | Organ:Stomach | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	8	C7	Cage #:3 | Organ:Stomach | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	10	C23	Cage #:4 | Organ:Cecum | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	11	C29	Cage #:4 | Organ:Cecum | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	12	C35	Cage #:4 | Organ:Cecum | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	10	C24	Cage #:4 | Organ:Colon | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	11	C30	Cage #:4 | Organ:Colon | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	12	C36	Cage #:4 | Organ:Colon | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	10	C22	Cage #:4 | Organ:DSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	11	C28	Cage #:4 | Organ:DSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	12	C34	Cage #:4 | Organ:DSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	10	C21	Cage #:4 | Organ:MSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	11	C27	Cage #:4 | Organ:MSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	12	C33	Cage #:4 | Organ:MSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	10	C20	Cage #:4 | Organ:PSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	11	C26	Cage #:4 | Organ:PSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	12	C32	Cage #:4 | Organ:PSI | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	10	C19	Cage #:4 | Organ:Stomach | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	11	C25	Cage #:4 | Organ:Stomach | Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	12	C31	Cage #:4 | Organ:Stomach | Treatment:Control	
#COLLECTION
CO:COLLECTION_SUMMARY            	Lumenal contents collected from multiple GI sites and immediately flash frozen
CO:SAMPLE_TYPE                   	Blood;Cecum;Colon;DSI;MSI;Liver;PSI;Stomach
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were treated for 24h with amoxicillin/vehicle in drinking water
TR:TREATMENT_COMPOUND            	Amoxicillin
TR:TREATMENT_ROUTE               	oral
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared using the automated MicroLab STAR® system from Hamilton
SP:SAMPLEPREP_SUMMARY            	Company. Several recovery standards were added prior to the first step in the
SP:SAMPLEPREP_SUMMARY            	extraction process for QC purposes. To remove protein, dissociate small
SP:SAMPLEPREP_SUMMARY            	molecules bound to protein or trapped in the precipitated protein matrix, and to
SP:SAMPLEPREP_SUMMARY            	recover chemically diverse metabolites, proteins were precipitated with methanol
SP:SAMPLEPREP_SUMMARY            	under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation. The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample was reserved for backup. Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were
SP:SAMPLEPREP_SUMMARY            	stored overnight under nitrogen before preparation for analysis
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC (LC/MS Polar Neg)
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
CH:COLUMN_TEMPERATURE            	40-50
CH:FLOW_GRADIENT                 	Linear gradient from 5% B to 50% B in 3.5 minutes, then linear gradient from 50%
CH:FLOW_GRADIENT                 	B to 95% B in 2 minutes.
CH:FLOW_RATE                     	0.50 mL/min
CH:SOLVENT_A                     	15% water/5% methanol/80% acetonitrile; 10 mM ammonium formate, (effective pH
CH:SOLVENT_A                     	10.16 with NH4OH)
CH:SOLVENT_B                     	50% water/50% acetonitrile; 10 mM ammonium formate, (effective pH 10.60 with
CH:SOLVENT_B                     	NH4OH)
CH:CHROMATOGRAPHY_TYPE           	HILIC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	Metabolon (LC/MS Polar)
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	normalized imputed data
MS_METABOLITE_DATA_START
Samples	A11	A17	A5	A12	A18	A6	A10	A16	A4	A15	A3	A9	A14	A2	A8	A1	A13	A7	A23	A29	A35	A24	A30	A36	A22	A28	A34	A21	A27	A33	A20	A26	A32	A19	A25	A31	C11	C17	C5	C12	C6	C10	C16	C4	C15	C3	C9	C14	C2	C8	C1	C13	C7	C23	C29	C35	C24	C30	C36	C22	C28	C34	C21	C27	C33	C20	C26	C32	C19	C25	C31
Factors	Cage #:1 | Organ:Cecum | Treatment:Amox	Cage #:1 | Organ:Cecum | Treatment:Amox	Cage #:1 | Organ:Cecum | Treatment:Amox	Cage #:1 | Organ:Colon | Treatment:Amox	Cage #:1 | Organ:Colon | Treatment:Amox	Cage #:1 | Organ:Colon | Treatment:Amox	Cage #:1 | Organ:DSI | Treatment:Amox	Cage #:1 | Organ:DSI | Treatment:Amox	Cage #:1 | Organ:DSI | Treatment:Amox	Cage #:1 | Organ:MSI | Treatment:Amox	Cage #:1 | Organ:MSI | Treatment:Amox	Cage #:1 | Organ:MSI | Treatment:Amox	Cage #:1 | Organ:PSI | Treatment:Amox	Cage #:1 | Organ:PSI | Treatment:Amox	Cage #:1 | Organ:PSI | Treatment:Amox	Cage #:1 | Organ:Stomach | Treatment:Amox	Cage #:1 | Organ:Stomach | Treatment:Amox	Cage #:1 | Organ:Stomach | Treatment:Amox	Cage #:2 | Organ:Cecum | Treatment:Amox	Cage #:2 | Organ:Cecum | Treatment:Amox	Cage #:2 | Organ:Cecum | Treatment:Amox	Cage #:2 | Organ:Colon | Treatment:Amox	Cage #:2 | Organ:Colon | Treatment:Amox	Cage #:2 | Organ:Colon | Treatment:Amox	Cage #:2 | Organ:DSI | Treatment:Amox	Cage #:2 | Organ:DSI | Treatment:Amox	Cage #:2 | Organ:DSI | Treatment:Amox	Cage #:2 | Organ:MSI | Treatment:Amox	Cage #:2 | Organ:MSI | Treatment:Amox	Cage #:2 | Organ:MSI | Treatment:Amox	Cage #:2 | Organ:PSI | Treatment:Amox	Cage #:2 | Organ:PSI | Treatment:Amox	Cage #:2 | Organ:PSI | Treatment:Amox	Cage #:2 | Organ:Stomach | Treatment:Amox	Cage #:2 | Organ:Stomach | Treatment:Amox	Cage #:2 | Organ:Stomach | Treatment:Amox	Cage #:3 | Organ:Cecum | Treatment:Control	Cage #:3 | Organ:Cecum | Treatment:Control	Cage #:3 | Organ:Cecum | Treatment:Control	Cage #:3 | Organ:Colon | Treatment:Control	Cage #:3 | Organ:Colon | Treatment:Control	Cage #:3 | Organ:DSI | Treatment:Control	Cage #:3 | Organ:DSI | Treatment:Control	Cage #:3 | Organ:DSI | Treatment:Control	Cage #:3 | Organ:MSI | Treatment:Control	Cage #:3 | Organ:MSI | Treatment:Control	Cage #:3 | Organ:MSI | Treatment:Control	Cage #:3 | Organ:PSI | Treatment:Control	Cage #:3 | Organ:PSI | Treatment:Control	Cage #:3 | Organ:PSI | Treatment:Control	Cage #:3 | Organ:Stomach | Treatment:Control	Cage #:3 | Organ:Stomach | Treatment:Control	Cage #:3 | Organ:Stomach | Treatment:Control	Cage #:4 | Organ:Cecum | Treatment:Control	Cage #:4 | Organ:Cecum | Treatment:Control	Cage #:4 | Organ:Cecum | Treatment:Control	Cage #:4 | Organ:Colon | Treatment:Control	Cage #:4 | Organ:Colon | Treatment:Control	Cage #:4 | Organ:Colon | Treatment:Control	Cage #:4 | Organ:DSI | Treatment:Control	Cage #:4 | Organ:DSI | Treatment:Control	Cage #:4 | Organ:DSI | Treatment:Control	Cage #:4 | Organ:MSI | Treatment:Control	Cage #:4 | Organ:MSI | Treatment:Control	Cage #:4 | Organ:MSI | Treatment:Control	Cage #:4 | Organ:PSI | Treatment:Control	Cage #:4 | Organ:PSI | Treatment:Control	Cage #:4 | Organ:PSI | Treatment:Control	Cage #:4 | Organ:Stomach | Treatment:Control	Cage #:4 | Organ:Stomach | Treatment:Control	Cage #:4 | Organ:Stomach | Treatment:Control	
2_3-dihydroxy-2-methylbutyrate	0.6288	0.5895	11.5135	0.2465	2.4101	8.5554	0.2465	0.5018	0.2465	1.2569	0.7632	0.2465	0.2465	0.3047	0.2465	0.7893	0.3927	0.2465	6.6375	11.8472	6.0030	3.7371	6.2482	2.8832	0.4891	0.2465	0.2465	0.5829	0.9727	1.5226	0.6614	0.2465	0.7209	1.0637	0.2465	1.7708	0.2465	1.0010	0.5624	0.2465	0.3202	1.8252	2.5734	1.8874	2.2392	3.4233	0.9990	0.2465	0.6554	0.2465	1.2782	0.5975	0.2706	1.6938	0.4587	0.4884	1.1407	1.0331	0.2465	2.7559	0.6289	1.2159	0.9674	0.2465	2.3623	0.9770	0.2465	0.2465	0.6118	0.6260	0.2465
2_3-dihydroxyisovalerate	2.4303	0.0666	2.7127	0.6976	0.3935	1.7564	0.0666	0.0666	0.0666	0.0666	0.0666	0.0666	0.0666	0.0666	0.0666	0.0666	0.2829	0.1420	1.8265	2.5608	2.9151	1.0000	2.2061	1.7999	0.0666	0.0666	0.0666	0.0666	0.0666	0.0666	0.0666	0.1961	0.4726	0.4735	0.3241	1.1932	2.5440	2.5176	4.4631	1.4725	1.5851	2.0291	0.6785	0.5927	0.3268	0.6170	0.0666	0.0666	0.4046	0.0666	0.5983	0.0666	0.2314	8.4581	3.3660	4.0404	3.4322	1.1782	1.6101	1.4022	0.6254	0.7415	0.0666	0.2195	0.5318	0.0666	0.0666	0.0666	0.1978	0.2052	0.0666
25-hydroxycholesterol sulfate	1.5293	0.1452	0.7777	1.5237	0.7007	1.3847	0.9575	0.9320	1.0318	1.3082	1.8186	1.5573	0.8111	1.7255	0.8995	1.3765	1.0000	1.4726	0.2661	0.6391	0.5585	0.6641	1.1985	0.5932	0.8416	0.9195	1.1485	1.2085	1.5209	1.3386	1.2172	0.9302	1.1202	0.5075	0.4853	1.2599	1.6561	1.4633	1.5394	2.2157	2.2899	1.7612	1.0134	1.3939	0.9041	0.6571	1.0658	1.2287	0.4559	0.7337	0.5997	1.4019	1.9050	0.7938	0.9663	0.9424	0.8534	1.4330	1.2681	0.6256	0.9916	0.8484	0.8846	1.4020	0.1452	0.7300	0.5664	0.6060	0.4636	1.0474	0.1452
2_6-dihydroxybenzoic acid	0.9730	0.0286	0.1715	0.8070	0.0286	0.4533	0.9515	0.2100	0.0962	2.7148	0.8238	0.9150	1.1043	0.6102	0.3136	8.5431	3.2374	2.1933	0.0559	0.0531	0.0286	0.0325	0.2127	0.0433	0.1812	0.2184	0.1089	0.7653	3.2516	1.1279	1.5236	2.2081	0.9682	14.1619	21.3016	3.9526	0.7032	1.0393	1.1040	0.5351	0.4810	1.3188	1.0000	0.9020	3.0921	3.5138	2.7000	0.3643	5.1161	1.3282	22.8852	4.0736	8.1447	1.4794	1.0343	0.8158	1.7635	1.1162	0.7152	1.0003	0.7136	0.8984	0.5170	0.9306	5.4568	3.7441	0.2293	1.3807	19.7911	3.7353	4.7948
2-aminoadipate	1.6814	0.3234	0.6201	1.3126	0.3234	0.7233	0.5643	1.0592	0.3536	0.3234	0.3234	0.3234	1.0811	0.3234	1.5879	0.3234	0.4924	1.5150	1.1217	1.4465	0.5612	0.4681	1.1451	0.5249	0.5375	0.5775	0.6378	0.3234	0.3234	0.3234	0.4741	1.3731	1.0305	0.3234	0.3234	0.8552	1.2552	1.0125	0.9875	0.8463	1.0273	0.6724	0.7531	0.7119	0.3234	0.3234	0.3489	1.1157	0.9061	1.5142	0.3234	1.7045	1.3009	1.4894	1.5394	1.0182	0.9091	1.0944	0.8775	0.8577	0.9248	0.3234	0.4950	0.3234	0.3234	1.8124	1.3889	2.2171	0.8940	1.2135	1.5428
2-hydroxy-4-(methylthio)butanoic acid	1.8187	0.0594	0.7517	1.5944	0.0594	0.3533	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	0.9327	0.2567	0.4433	0.6007	0.8835	0.0594	0.2724	0.3915	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	0.0594	1.0673	1.1544	0.2427	1.8756	1.9508	1.9974	1.8835	1.5280	0.2451	0.5376	0.0594	0.3391	0.1570	0.0594	0.3176	0.0594	0.4139	7.2991	9.3260	10.6346	1.9325	1.4741	1.4604	1.7647	2.1595	1.1098	0.3737	0.1475	0.0594	0.0594	0.0594	0.0594	0.4976	0.2579	0.0594	6.1559	4.8685	1.2745
2-hydroxyadipate	2.6280	0.1700	3.4723	2.1937	0.1700	1.6205	0.1700	0.1700	0.1700	0.4458	0.2019	0.4433	0.7776	0.5793	0.8003	1.5205	0.9254	3.2489	1.3423	1.5350	1.1635	0.5605	1.2255	0.4760	0.2652	0.3103	0.1700	0.1700	0.5492	0.5495	0.4988	2.2857	0.9387	1.5568	2.5935	1.8941	1.5009	2.5689	2.6538	1.4737	2.0373	0.3460	0.4718	0.4903	0.5673	0.4399	0.3859	0.8572	1.0000	0.5763	6.3514	4.0203	4.2509	2.8363	2.3059	2.0168	2.0580	2.1784	1.9148	0.3532	0.3072	0.3796	0.4403	0.5494	0.7948	1.8290	1.4925	0.8394	6.3167	5.2549	0.7676
2-hydroxyarachidate*	2.7067	0.2776	1.4426	2.5047	1.8862	1.7415	0.2068	0.6367	0.1213	0.1213	0.2390	0.8604	0.1213	0.2973	0.5492	0.9123	1.0000	1.9533	0.2402	1.3243	0.4337	0.5907	1.7362	1.0063	0.1213	0.4706	0.8763	0.1213	1.5958	0.1213	0.9077	0.2383	0.1213	2.9145	0.9802	2.2348	5.9243	5.4428	6.5600	2.4759	6.3903	0.1213	0.1213	0.1213	0.4894	0.7220	0.3794	0.1213	0.6322	0.6307	4.1968	1.8278	0.7811	3.5016	3.5473	5.5515	1.6732	1.1151	4.7339	0.1213	1.9007	0.2585	0.1811	0.5154	0.3005	1.2059	0.2401	0.1213	1.9661	0.9931	1.2074
2-hydroxybehenate	3.4445	0.3995	2.2470	3.6504	1.9432	2.4403	0.4680	0.9005	0.3265	0.4313	0.8883	2.1688	1.0487	0.7961	2.4159	0.4276	0.7747	1.7838	0.3609	2.3960	0.6472	0.5808	2.2608	0.9899	0.2995	0.4953	1.3115	0.6586	1.0788	0.1797	1.5637	0.3661	1.1663	0.9385	0.1454	1.7198	5.9897	5.6358	5.4407	2.0988	6.3487	0.2189	0.2116	1.0075	0.9418	0.8661	0.7790	0.6165	0.7275	1.4516	2.3234	1.5605	0.5910	2.5132	2.9955	4.9110	1.4972	1.0954	4.5934	0.4555	3.0125	0.4373	0.8643	1.5204	1.0000	1.1998	0.8822	1.0058	0.5910	0.5820	0.6828
2-hydroxybutyrate/2-hydroxyisobutyrate	1.5223	0.2805	1.0315	1.0406	0.2899	0.5763	0.5985	0.4380	0.2836	0.5988	0.4867	0.8084	1.0308	0.9036	1.3506	0.5267	0.3719	0.5780	0.7308	0.8177	0.5765	0.3379	0.5237	0.4336	0.4303	0.3035	0.4543	0.4842	0.5844	0.4780	0.8504	1.2388	1.1127	1.2326	0.7172	0.5555	1.1047	1.0000	1.9188	1.1029	1.0188	0.7906	1.2466	1.0980	1.1347	0.6440	0.7724	1.5441	1.2753	1.4424	2.6487	1.8129	1.3579	1.3173	1.7048	1.4780	1.9431	2.1486	0.8588	1.4402	1.6271	1.5012	1.1124	1.4234	0.9458	1.4503	1.9357	1.5029	0.8818	4.1288	0.3657
2-hydroxylignocerate*	3.4332	0.8171	3.8323	3.8929	3.1173	3.6273	0.4881	0.5505	0.2999	0.2643	0.7652	2.4244	0.9429	0.9884	1.5037	0.4687	0.8994	1.8721	0.5869	3.7656	0.9070	0.7611	3.0882	1.1747	0.2352	0.4241	1.0284	0.5110	1.0338	0.1236	1.6732	0.3711	1.4428	1.4809	0.1267	1.4554	4.6079	4.0428	3.0556	1.4451	4.5110	0.1820	0.1851	0.6144	1.1767	1.3481	0.6039	0.5880	0.5240	1.0753	2.2168	1.1377	0.4954	1.0871	1.7795	2.9987	1.2835	0.8317	3.5433	0.3506	1.7492	0.4841	1.0000	1.6683	0.8735	1.4696	0.7721	0.4640	0.6668	0.3698	0.8398
2-hydroxynervonate*	1.5824	0.1903	1.1075	1.6702	1.0460	1.1707	1.3824	2.0744	1.1968	0.8191	1.5177	1.0000	0.5702	0.4196	1.1222	0.6779	1.4324	1.5317	0.4917	1.3477	0.7841	0.5674	1.3354	0.9922	0.9855	1.3001	2.1908	1.5143	0.9077	0.7918	0.9053	0.2071	0.5253	0.4585	0.3635	1.2156	2.4051	3.0383	2.6237	2.0228	3.4347	0.6360	0.7028	1.5027	0.5109	0.4034	0.8570	0.2857	0.3506	0.5631	0.9354	2.6425	1.3611	1.0147	1.3514	2.3453	1.1901	1.4796	2.4912	1.5321	3.0248	0.9187	0.8427	0.6102	0.7628	0.6217	0.4262	0.6479	0.4948	1.2138	0.4660
2-isopropylmalate	1.5513	0.5812	3.7485	1.6584	2.3559	2.6403	0.7872	1.0046	1.3599	0.9779	0.8786	0.2326	0.2326	0.2326	0.2326	0.5616	0.4895	0.3998	4.3792	3.6139	3.6427	2.3928	2.4966	2.1309	1.5516	1.7254	0.6776	0.7152	0.9954	1.2066	0.2326	0.2326	0.7706	0.7591	0.2326	1.3688	0.2326	0.9679	1.1952	0.7164	0.9090	1.5219	1.6567	0.6087	0.4720	1.4982	0.2326	0.2326	0.9789	0.2326	0.2889	0.2326	0.4005	1.6186	1.7449	0.7116	1.3809	1.4679	0.8555	0.6929	0.5047	0.8979	0.2326	0.2326	1.3709	0.2326	0.2326	0.2326	0.2326	0.2326	0.2326
2-keto-3-deoxy-gluconate	0.6611	0.8526	12.0845	0.5287	3.7601	8.8774	0.5899	2.2552	0.8667	1.8596	1.1553	0.3500	0.2565	0.2580	0.0938	1.0561	1.5551	0.1856	14.9054	4.2623	13.5362	7.5665	3.7061	7.1052	2.1362	0.3847	2.5181	1.4646	0.1438	4.5657	1.0040	0.0324	1.5737	2.1550	0.0530	5.5577	1.4849	1.0897	2.0837	0.8305	0.6695	0.9295	1.9802	1.0000	1.2046	0.8022	0.5491	0.1678	0.2053	0.1376	0.5114	0.7338	0.5656	1.6548	1.2805	1.8714	0.6149	0.5718	0.7830	1.9120	0.9877	2.0558	0.4990	1.2475	1.1770	0.4222	0.3780	0.1126	0.4498	1.1175	0.1764
2-O-methylascorbic acid	0.0339	0.1954	1.6743	0.0651	1.0781	1.1283	1.0048	1.8465	0.9819	2.1862	1.2930	1.2360	1.2746	1.0888	1.0000	0.2604	0.3619	0.2861	1.8722	1.7155	2.1663	1.0568	1.2024	1.2681	1.2968	1.5046	1.5802	1.1191	1.3673	2.4529	0.9439	0.8876	1.5460	0.3379	0.1891	0.8360	0.0339	0.1155	0.0339	0.0339	0.1260	1.5483	1.1217	1.3705	0.7711	0.9179	1.0544	0.7926	0.7730	0.6906	0.1038	0.1582	0.1161	0.0545	0.1448	0.0339	0.1585	0.2438	0.1334	1.4317	1.0801	1.0486	1.0027	1.0586	1.0701	0.6868	0.9528	0.9795	0.1677	0.1468	0.1388
2R_3R-dihydroxybutyrate	0.7199	0.1709	1.8841	1.3162	0.7110	0.9821	0.5390	0.4195	0.5236	1.0289	0.6934	1.6698	1.9182	1.2982	1.3176	0.1709	0.9269	0.4999	2.1823	1.1671	1.6947	1.4491	0.8224	0.6707	0.4295	2.1221	0.3411	0.7304	2.5859	0.8432	1.1386	1.5061	1.7240	0.4580	0.9946	0.8160	0.5488	0.6045	0.6303	1.1532	0.5029	0.8970	1.5589	2.6609	0.8875	1.2542	1.2652	1.5001	1.3363	0.9816	0.9699	0.4493	1.0826	0.9224	1.2643	1.0054	0.6756	0.7348	0.7867	1.1675	1.3185	1.0218	1.0380	2.8754	1.8364	1.6559	1.8015	1.2814	0.6198	0.5683	0.4994
2S_3R-dihydroxybutyrate	3.0127	0.5261	2.0898	2.4248	1.6020	1.2205	0.4639	0.7867	1.2060	0.9465	0.3075	0.8482	0.5459	0.3075	0.3484	0.3075	0.8909	0.6484	2.5299	1.5364	1.8210	1.2752	1.1520	1.2599	1.7806	0.8285	0.3282	0.3259	0.3075	1.2170	0.6563	0.5192	0.8169	0.3075	1.0140	0.7572	0.8371	1.4865	1.3751	1.1382	1.2959	1.3515	1.3248	0.4799	0.6862	2.0287	0.8780	0.3075	0.7090	0.3075	2.0927	0.5269	1.1963	1.7658	1.4849	1.1626	1.1267	0.9911	1.4639	0.9932	0.6487	1.0068	1.0181	0.9141	1.2477	0.8731	0.4374	0.3075	0.4218	0.7369	0.4163
3_4-dihydroxybutyrate	1.6470	0.4668	1.3544	1.1098	1.0364	1.5032	0.5007	0.6624	0.2310	0.8777	0.5751	0.8684	1.0115	0.6380	0.7826	0.6619	0.5930	0.4561	1.5699	1.3872	1.7074	1.0299	1.2391	1.3561	0.4807	0.4073	0.3226	0.4432	0.8348	0.6703	0.8711	1.3815	0.9276	0.5120	0.4093	1.1473	2.6574	2.9493	4.1503	0.9030	1.2982	1.1903	1.5222	1.3910	1.2395	1.1694	1.0548	1.1496	1.0220	0.9261	0.9615	0.5440	0.7088	3.7634	2.7357	3.1357	1.5031	0.9885	1.2287	1.3600	0.8480	0.9007	1.3523	1.1529	1.1280	0.9244	0.9177	0.9414	0.8698	0.3628	0.2310
3_5-dihydroxyphenylpropionate	3.8372	0.3972	4.8762	2.4889	1.7434	3.4767	0.0650	0.0650	0.0650	0.0650	0.2186	0.0650	0.0650	0.0650	0.0650	0.6514	0.8743	0.6403	1.9552	2.2832	2.3361	1.1842	2.0463	1.2753	0.1244	0.0650	0.1795	0.0650	0.0650	0.0650	0.0650	0.0650	0.0788	0.2972	0.0650	0.6477	9.5753	3.5912	1.1299	10.3081	0.5477	0.9104	1.0896	0.8744	0.4473	0.0650	1.5835	0.0650	0.0650	0.5556	0.3702	0.7173	3.6479	3.0847	2.6412	1.9929	4.1866	5.9616	2.2841	1.3911	0.3603	0.5166	0.3558	0.5201	0.2313	0.0650	0.0650	0.0650	0.3764	0.6334	0.0650
3-hydroxy-3-methylglutarate	4.1898	4.5167	12.7520	1.9385	2.0203	8.2209	0.5081	0.9687	0.6775	0.6118	0.2790	0.5458	0.6796	0.6524	0.8737	4.6223	2.7473	0.6006	6.6980	9.1901	7.6195	3.8631	6.6692	4.3104	1.2154	0.6717	0.5119	0.4470	0.4757	0.5337	0.6293	1.4403	0.7877	4.3673	2.8677	6.0898	2.7971	4.2797	4.2010	1.2569	1.8746	0.9432	0.7678	1.1476	0.5120	0.7042	0.5280	0.9007	0.6180	0.6072	7.3862	1.7450	1.4537	5.1882	4.8817	4.2078	3.1337	1.4464	2.0206	0.9519	0.5959	0.7791	1.0000	0.7309	0.7017	0.6175	0.8938	0.9922	1.9140	0.8567	0.2861
3-hydroxyadipate	3.2221	0.3415	0.8113	1.3265	0.3415	0.4307	0.3415	0.3415	0.4934	0.3415	0.5310	0.4192	1.4562	0.8235	1.0948	15.8401	2.1082	2.3653	0.6310	0.6232	0.6377	0.5427	0.7533	0.5908	0.5637	0.3415	0.3415	0.5201	0.5252	0.4895	0.9829	2.9885	0.8961	38.3448	0.3415	6.7915	1.9077	2.2256	1.7821	1.1437	1.1137	1.0614	0.7595	0.8537	0.4104	1.4434	1.0434	1.0171	2.1795	0.8435	0.3415	2.1460	1.6303	2.0811	1.7464	2.3996	1.0923	0.8322	1.2508	0.4893	0.3415	0.8318	0.8490	0.6418	0.9296	1.2754	0.9176	2.8999	3.7450	1.7956	0.4819
3-hydroxybutyrate (BHBA)	0.7492	0.2327	1.5713	0.7902	0.6732	0.9243	0.9622	0.7052	0.2230	0.7380	0.6888	1.6190	2.2239	1.4814	2.3636	0.2418	0.1553	0.2231	0.6111	0.5978	0.6300	0.3215	0.4634	0.5397	0.1516	0.1516	0.5284	0.3491	0.7392	1.1045	1.0235	0.7601	3.1488	0.1516	0.1516	0.1516	1.6231	3.9052	5.4207	1.5524	1.5163	0.8730	1.0667	0.9185	1.3064	0.4245	0.6856	1.9504	0.8184	1.0249	0.1516	0.1516	0.1516	8.4334	3.9701	5.0489	6.6677	1.4463	1.3774	1.3694	1.3481	1.7407	0.9765	1.2436	1.6342	1.9200	2.1892	2.7231	0.1516	0.2330	0.1516
3-hydroxyisobutyrate	0.2464	0.2464	0.6320	0.2464	0.2809	0.2464	0.3376	0.2464	0.2464	0.2464	0.2464	1.1642	1.0052	1.2326	0.8651	0.2464	0.2464	0.2464	0.5348	1.0000	1.1524	0.2464	0.2464	0.2464	0.2464	0.2464	0.2464	0.2464	1.1164	0.2464	0.9362	1.5741	0.8408	0.2815	0.2464	0.2464	0.2464	0.2464	0.2464	0.2464	0.2464	0.9996	0.6747	1.0280	1.2818	0.5477	0.6438	0.8939	1.0905	1.3403	0.2464	0.2464	0.2464	0.2464	0.3627	0.2464	0.4642	0.7754	0.2464	1.2442	0.6138	1.7055	1.4446	1.3041	1.2636	1.3079	1.4357	1.6069	0.2464	0.2464	0.2464
3-hydroxysuberate	0.7377	0.4536	3.5373	0.4246	1.4858	3.4611	0.8250	1.6228	1.0321	1.5031	0.9681	0.5570	0.3771	0.8633	0.3771	0.5949	0.4553	0.3771	1.3926	2.2124	1.3813	1.3918	2.4375	1.4242	1.3750	1.6191	0.9864	0.7635	0.8499	1.8395	1.1150	0.4639	0.9445	0.7783	0.3771	0.9946	0.3771	1.0054	1.1198	0.3833	1.6617	1.4200	0.9328	1.4728	0.9342	1.3768	0.6651	0.8213	0.6874	0.3771	0.4570	0.3771	0.3771	1.8885	0.7201	0.4691	2.0401	1.2241	0.4081	1.2785	0.3771	1.4026	0.4794	0.3771	1.4036	0.7200	0.3771	1.0935	0.3771	0.3771	0.3771
3-sulfo-alanine	2.5301	0.2572	1.0452	1.4038	0.5528	0.6905	1.4411	0.4460	0.3899	0.6021	0.6655	1.4186	1.1068	1.2074	1.4893	0.1969	0.1713	0.3743	2.5958	0.7510	1.2567	1.7710	0.5457	0.7035	0.6603	0.5445	0.3970	0.8255	1.0057	0.4854	1.1555	0.8692	0.9051	0.6475	0.0599	0.4355	4.1439	3.2422	3.2918	1.2134	1.5589	0.8894	0.9023	0.6063	0.8476	0.7373	0.9582	1.5891	0.8195	1.4059	0.1996	1.0000	0.3034	4.0597	4.1612	4.2620	1.5856	1.2881	2.0541	1.0685	0.8742	1.0600	1.5042	1.2291	1.3898	1.0262	1.5154	1.2813	0.2981	1.8070	0.1508
4-acetamidobutanoate	3.6800	0.4857	1.4487	3.0548	0.8277	1.0723	0.4857	0.4857	0.4857	0.6926	0.5304	1.2179	1.3056	1.4299	0.4857	0.5372	0.4857	1.0377	1.5616	1.6328	1.8275	0.5279	1.3051	0.4857	0.4857	0.4857	1.0000	0.4857	0.7572	0.4857	0.4857	1.2315	0.7568	0.9024	0.8127	0.8525	0.6349	1.4089	1.1827	0.9806	0.9447	0.8485	1.1848	0.4857	0.7508	0.5371	0.4857	0.9236	0.7276	0.4857	1.9034	0.4857	0.6616	1.5289	1.6769	1.2148	1.2819	1.1085	1.2398	1.3070	0.5020	0.7569	0.8473	1.0491	1.1534	0.8880	0.8389	0.8494	0.7880	1.0925	0.4857
4-hydroxycinnamate	2.1768	1.0058	0.9128	1.0606	0.7354	1.2114	1.0371	0.4523	0.7237	0.9758	1.0632	0.9148	0.4897	0.5507	0.2917	1.3945	1.7013	0.2426	3.2977	2.1038	1.1833	1.6691	1.6509	0.8016	1.4575	0.6679	0.5195	1.2031	1.4153	0.9807	1.1097	0.7019	0.6244	5.7786	3.1985	1.9962	0.5924	0.7998	0.8311	0.8195	0.9149	3.9511	2.3150	0.7868	2.4337	2.7721	3.3518	0.2135	1.8374	0.7769	7.9610	0.6788	1.2072	1.3312	0.9942	0.9070	1.7187	0.8442	1.0570	0.7707	0.7396	1.0895	0.8302	0.2727	1.4690	1.4380	0.2135	0.3422	1.6287	0.3675	0.3594
6-oxopiperidine-2-carboxylate	2.8450	0.2455	5.1420	1.1636	1.1820	3.9472	0.3608	0.5217	0.3698	0.3132	0.4207	0.5175	0.5920	0.6547	0.3748	1.0000	0.8358	0.4896	3.1369	2.2996	2.8091	1.3869	1.5461	1.2285	0.5473	0.2924	0.4900	0.4554	0.3870	0.3713	1.0318	1.5122	0.9124	2.2218	1.6387	1.3856	3.7091	5.1250	4.9449	2.0725	2.3754	0.5820	0.6004	0.7936	0.9799	0.3114	1.0662	0.7293	1.1288	0.9486	3.7785	1.1024	1.2480	3.5809	6.0416	6.4456	2.1595	1.9077	2.5971	0.8805	0.4893	1.0530	0.6491	0.8442	0.6736	1.3351	0.8111	0.4478	1.3082	0.8823	0.2243
allantoic acid	0.2119	4.3506	14.4303	0.2119	0.8833	11.9921	0.2119	0.2568	0.2119	0.2119	0.6669	0.2119	0.2119	0.4534	0.2119	1.1167	0.2354	0.2119	3.0778	1.3264	2.5352	1.8881	1.1260	1.8091	0.3524	0.2119	0.3500	0.3379	0.2119	1.2199	0.3789	0.2119	0.3670	1.1567	0.2119	1.6373	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2478	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.3199	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119	0.2119
allantoin	0.0070	0.1560	1.0372	0.0191	0.8608	0.6363	1.1444	1.4479	1.1471	2.3865	0.8907	1.7331	1.5849	0.8138	1.3088	0.2504	0.4973	0.1599	1.9821	0.7881	1.8033	1.3272	0.5767	1.2421	1.3835	1.3422	1.2620	1.1049	1.5380	1.6882	0.8969	1.1335	1.7403	0.6762	0.5462	1.1469	0.0039	0.0019	0.0041	0.0070	0.0089	2.3342	1.4037	0.8670	0.8804	1.6777	1.2048	1.0739	1.2965	1.1149	0.4809	0.0877	0.0885	0.0092	0.0062	0.0019	0.0194	0.0269	0.0144	1.7325	1.0355	1.0370	1.2683	1.3518	1.5071	0.9676	1.0012	0.9988	0.2907	0.0445	0.0756
alpha-hydroxyisovalerate	3.4772	0.1528	2.1689	1.8561	0.4339	1.2081	0.1528	0.1528	0.1528	0.3057	0.1528	0.3417	1.1143	0.8829	1.1156	0.4165	0.2928	0.4592	0.7009	1.9054	0.3929	0.2781	0.8425	0.3175	0.1949	0.1528	0.1528	0.1528	0.1528	0.1528	0.4834	1.1717	0.9200	0.7612	0.4662	0.2713	1.4818	2.0075	2.3256	1.4889	1.4400	0.1528	1.5526	0.7000	1.0183	0.8285	0.1528	1.3577	0.9013	1.3313	3.1014	2.5042	3.2118	2.1973	2.3038	1.9684	2.2131	2.1327	1.1999	0.9817	0.9627	0.9794	0.8851	1.4131	0.9067	0.9728	1.5520	1.5630	0.7077	3.6012	0.2597
alpha-ketoglutarate	0.3863	0.3466	0.3243	0.1959	0.4908	0.5692	1.4813	1.4984	0.3329	3.8013	2.2668	1.6845	1.0835	2.9301	0.9549	0.6076	0.6398	0.2762	0.7177	0.7661	0.4171	0.5018	0.8220	0.5197	0.8028	0.8677	1.7239	3.0185	5.7321	3.1180	9.5272	4.2072	5.7508	0.4648	0.7164	0.7548	12.6034	1.2176	2.8392	2.5974	2.3924	1.6511	1.3331	1.4191	3.7426	3.6646	2.0137	0.5839	3.5533	0.5821	1.3321	1.0000	2.6643	0.6910	3.3095	1.2530	0.3241	0.6731	0.4106	0.9371	1.2147	0.9079	0.3596	2.2913	1.6254	3.4689	0.8179	1.0270	0.7407	0.4630	0.2680
arabinose	0.6846	1.8952	14.1153	0.6551	8.5902	12.2468	0.6080	3.8695	1.2011	3.2594	3.3033	0.4047	0.6152	0.8041	0.0561	3.6431	4.2750	0.7205	7.0784	11.9508	12.3546	4.3451	9.8199	8.0671	1.4424	0.1287	2.3871	1.1970	0.0976	4.4899	1.0325	0.0406	1.8915	1.6095	0.0406	5.8268	0.6501	0.8445	1.0101	1.0167	0.8637	0.2922	0.5739	0.5737	0.2438	0.5453	0.4267	0.0406	0.1053	0.1559	1.6644	0.4662	1.7369	1.3221	0.7764	1.2000	3.4151	1.7737	0.9899	1.2140	0.6692	0.3798	0.5752	0.0406	0.1277	0.4644	0.0406	0.0406	0.7448	0.7499	0.0787
arabitol/xylitol	0.0930	0.8965	5.6220	0.1142	2.8634	4.1595	1.1253	1.9015	2.2554	2.0317	1.8141	0.5895	1.3737	0.9293	0.8908	1.0000	0.9836	0.1917	5.7988	7.0077	4.4208	3.4505	5.1895	2.6532	2.7989	2.2234	1.5466	1.7684	2.4183	1.9704	1.9315	1.1518	1.6944	1.5065	0.5589	1.7938	0.1068	0.0884	0.1171	0.0482	0.0529	3.6552	1.7395	0.9690	1.6799	2.7779	0.9473	1.2893	1.8303	0.8960	1.0586	0.3519	0.3645	0.1500	0.1109	0.1697	0.1231	0.0972	0.0758	1.2828	0.6720	0.7554	0.7869	0.7486	2.0314	0.6253	0.9559	0.9234	0.4484	0.2492	0.1530
arabonate/xylonate	0.2713	1.8489	3.3872	0.1767	5.9628	2.1470	1.4130	3.3780	3.8902	2.9488	1.0000	0.5222	1.2211	0.7087	0.4477	0.4528	1.0032	0.1315	9.3809	7.2040	7.2854	4.5199	4.1680	4.2893	3.9048	5.2542	1.9518	1.5677	2.2618	2.1081	1.2382	1.1699	1.3754	1.5688	0.8134	1.6080	0.1672	0.1694	0.1623	0.1344	0.1275	3.9427	1.7629	0.8477	1.5193	4.0007	0.9113	0.7096	2.5134	0.5054	2.0297	0.1914	0.1978	0.1974	0.2237	0.2012	0.2409	0.1584	0.1470	1.1364	0.6991	0.8584	0.6930	0.3904	2.0484	0.4755	0.6676	0.5823	0.4176	0.1259	0.1073
ascorbic acid 2-sulfate	1.2804	0.4165	2.7787	1.3476	1.4999	2.1307	0.8660	5.1351	1.8189	5.3537	2.1734	1.9250	0.7818	1.0000	0.6990	0.0637	0.2840	0.2047	1.5559	2.8297	5.0397	0.7932	1.9881	2.8163	1.5517	2.6817	3.1108	1.3505	1.5103	4.6074	0.7554	0.3701	1.4938	0.0637	0.0637	1.2503	0.0637	0.0637	0.0637	0.0637	0.0637	1.0819	0.7679	0.7157	0.5145	0.3915	0.8249	0.2622	0.2145	0.3224	0.0637	0.0637	0.0637	0.0637	0.0637	0.0637	0.0637	0.0841	0.0637	1.0884	0.5972	0.8203	0.7202	1.2083	0.7237	0.6993	0.4723	0.4648	0.0637	0.0637	0.0637
ascorbic acid 3-sulfate*	0.7316	0.3975	5.0970	0.7002	1.6133	3.1099	1.4584	8.4636	2.8518	8.5914	2.5747	2.3553	1.3100	1.2445	0.8916	0.1373	0.6935	0.3167	1.8451	2.8072	7.9951	0.8265	1.8003	3.5771	1.9370	4.9121	3.3468	1.5382	2.6246	7.3740	1.0000	0.6624	2.8655	0.1757	0.6760	2.0740	0.0053	0.0055	0.0071	0.0053	0.0116	3.4530	1.5192	1.6426	0.8414	0.8474	1.3584	0.5117	0.7113	0.5822	0.0292	0.2113	0.2510	0.0278	0.0085	0.0053	0.0346	0.0465	0.0113	3.3088	1.7292	1.5984	1.5726	1.3041	0.9494	1.5650	0.7375	0.5478	0.2840	0.0814	0.0619
beta-hydroxyisovalerate	2.9401	0.4756	1.5709	1.5897	0.8450	1.2481	0.5443	0.3641	0.8155	0.6883	0.8997	1.2715	1.5035	0.9081	1.0754	0.3641	0.3894	0.3732	1.2141	1.8205	0.9645	0.6104	1.1023	0.7341	0.6537	0.6971	0.5674	0.6446	0.9644	0.7647	1.0842	0.7945	1.0317	0.6075	0.3641	0.4828	2.9211	2.6670	3.2179	2.1536	2.3080	1.3065	0.7300	0.6158	0.6935	1.0455	1.2709	1.2827	0.9830	1.6918	0.3641	0.3641	0.5556	2.7242	2.6187	2.3854	2.1057	1.9220	1.3456	0.9434	0.5365	0.7039	1.0000	1.0178	0.9827	1.2406	1.3675	1.2327	0.3641	0.5239	0.3641
caffeic acid sulfate	0.0129	1.3929	2.4057	0.0129	4.8522	0.6414	0.9717	3.4120	3.2442	3.2398	1.4074	0.7977	0.6438	0.4128	0.2062	0.0129	1.5389	0.0129	5.4890	4.6548	11.1555	3.4462	1.7310	6.9651	2.1811	3.6732	2.2197	1.3738	1.9496	3.4905	1.0283	0.5491	1.3287	0.8092	0.5228	2.7955	0.0129	0.0129	0.0129	0.0129	0.0129	1.2220	0.6760	0.4266	0.4849	1.2877	0.6054	0.1305	0.5636	0.1709	0.0129	0.0129	0.0129	0.0129	0.0129	0.0129	0.0129	0.0129	0.0129	1.2921	0.5330	0.5673	0.4914	0.2368	0.4346	0.6494	0.1115	0.2006	0.1657	0.0129	0.0129
chiro-inositol	0.2318	1.8906	18.5411	0.1845	3.8791	20.4206	0.2892	0.2527	0.3165	0.3421	0.2043	0.1954	4.1727	0.5851	0.7981	6.9800	6.8912	0.3479	5.6324	13.0447	4.3543	4.4312	12.2035	6.3368	0.2845	0.2738	0.2919	0.2753	0.1552	0.2829	1.3160	3.5067	3.1165	8.2932	2.2797	8.6883	0.2679	0.5279	0.3218	0.2492	0.1514	0.7476	6.6119	2.2603	1.4351	1.2733	0.2370	3.2615	4.5779	2.4787	7.6070	2.7121	1.9337	0.5158	0.3096	0.2574	0.1387	0.1793	0.1908	3.0204	2.3026	2.5276	0.7430	0.2603	0.8778	0.6528	1.0000	2.1056	2.2966	1.2068	0.3376
cholesterol sulfate	0.8186	0.1949	0.7272	0.7408	0.9556	0.7477	1.8468	1.5276	0.8282	1.5713	2.0683	3.0192	2.3551	3.5336	2.4730	0.3547	0.6016	0.6880	0.7340	0.9531	1.0000	0.7462	0.9791	0.6815	0.9435	1.5544	1.3401	1.5721	2.7301	1.3843	1.8792	2.9792	2.3254	0.1994	0.1442	0.6997	0.6672	0.6921	0.8465	0.7453	1.2730	1.5143	2.0432	2.8000	1.6554	2.3804	1.8139	3.1213	1.6778	2.2049	0.1900	0.6818	0.6181	0.4246	0.5040	0.6500	0.6093	0.7813	0.7337	2.1149	2.5606	1.3412	3.1883	2.9922	2.0954	1.4314	2.3462	2.3523	0.2782	0.4791	0.3362
citraconate/glutaconate	1.6766	1.0957	3.4218	1.4025	2.4925	1.4565	1.2615	1.9509	2.5825	2.7638	1.0000	1.1799	0.7705	0.6090	0.5948	0.8929	0.8709	0.6277	6.4962	4.1597	3.8132	2.9189	2.0836	1.5841	2.7754	2.7556	0.9915	1.0983	2.3651	1.6391	0.9980	0.9959	0.9340	0.9350	1.2186	0.7228	0.5805	0.8196	0.6712	0.6272	0.6776	4.0238	2.3790	1.3388	1.9030	2.8597	1.4765	0.5020	2.1081	0.5393	2.1041	0.7494	0.7228	0.9202	0.8476	0.7487	0.9767	0.7963	0.9471	1.7076	0.9150	1.4771	0.7891	0.7250	2.6357	0.9988	0.5350	0.8714	1.1226	0.8519	0.3726
dihydroorotate	0.3060	0.1011	1.2549	0.2412	0.8718	0.7251	1.5288	1.4344	0.5211	4.3449	2.1860	2.6394	0.7928	1.3824	1.1321	1.4863	1.1799	0.3587	4.1675	3.4856	1.9253	2.4267	2.3398	1.4043	1.5105	0.7103	1.6301	4.1585	0.9291	1.3430	0.9580	0.6161	0.8641	0.8345	0.2495	0.9914	0.6036	0.5009	0.5607	0.4805	0.5069	2.7118	1.4334	1.8767	1.9366	1.2531	3.1079	1.2088	1.0000	1.3651	0.6348	1.2410	0.8434	0.4849	0.5771	0.8099	0.3380	0.4397	0.2774	2.2104	2.4263	2.2471	1.4953	2.6380	2.4108	0.9989	0.7976	0.7666	0.3969	0.5069	0.3566
erythronate*	1.8684	0.5149	4.2506	0.7493	1.5091	1.8243	0.5358	1.0592	0.6334	1.3538	0.5600	1.1402	2.1130	1.6270	2.3786	0.3562	0.4074	0.2436	4.5123	3.5446	3.7448	1.7136	1.8906	1.6342	0.8676	0.6540	0.5552	0.6069	1.3619	0.9156	1.1530	1.9335	1.4860	0.8527	0.4534	0.9100	0.6544	0.8880	0.7729	0.4220	0.4296	1.5787	1.1144	0.7025	0.9702	1.6965	0.8342	2.1021	1.5046	2.2850	0.8340	0.1676	0.1612	0.8547	1.0184	1.9819	1.4111	0.6917	0.8479	1.3357	0.6593	0.8279	1.3349	1.0000	1.6715	1.0122	1.6140	2.0428	0.3737	0.1697	0.1031
ethylmalonate	1.2021	0.2243	2.5516	0.7683	1.1887	2.4235	0.7813	1.1253	0.5153	1.9808	0.9327	1.3260	0.5583	0.8307	0.8172	0.8278	0.3709	0.3361	1.5682	1.5099	1.2487	0.4239	1.5067	1.2253	0.6155	0.6872	1.0020	0.5141	0.7300	2.3052	0.2243	1.0000	1.1665	0.8454	0.4308	0.9771	1.3737	1.4212	2.1626	0.3460	0.4031	1.5527	1.3722	1.0703	0.9628	0.7510	0.9587	0.5246	0.8612	0.2243	0.5138	0.9415	0.7987	2.5017	1.8454	1.7477	1.2060	1.4553	0.6117	2.2374	1.1402	1.1356	0.2243	1.2891	1.2849	1.3645	1.0294	0.7927	0.8183	0.8212	0.2243
fructose	1.9451	1.9944	11.7940	0.6521	5.9408	13.2689	0.5883	0.4115	0.4356	1.4070	0.4080	0.6021	0.7333	1.1020	0.3849	8.8393	8.3039	1.0000	15.6278	9.1420	14.9780	10.4292	8.3391	11.8527	0.4926	0.4381	0.2990	0.4636	1.6298	0.5104	1.7700	6.2560	1.1123	10.8341	4.6835	14.4851	2.0971	2.6699	2.8678	0.5529	0.5841	1.8524	3.6274	0.9567	2.3029	5.8260	0.7536	0.8141	3.3597	0.5937	8.9919	0.0902	0.1674	1.9541	1.7599	3.0770	0.9333	0.4039	0.7280	0.7052	0.4054	0.5535	0.7931	0.4976	1.2922	0.6667	0.4799	0.7897	0.5418	0.1066	0.2270
fucose	0.7563	1.3977	10.9411	1.0763	7.8931	9.2205	0.4358	2.1259	0.3373	1.9127	1.5892	0.6546	1.8305	1.5013	1.1571	2.1478	3.3980	1.1723	10.7682	11.2006	12.0296	6.4302	7.1183	7.2723	0.6464	0.2650	1.0680	0.7493	0.6262	2.6271	1.1625	1.2315	1.7998	2.1636	0.5851	5.4736	0.5143	0.2813	0.5634	1.1435	0.2753	0.4780	0.6262	1.0190	0.4517	0.7074	0.7636	1.1051	0.7007	0.9891	0.2642	0.3954	1.3227	0.0870	0.0870	0.7813	2.9140	2.0736	0.6196	0.9244	0.6779	0.5423	0.8758	0.8738	0.8086	0.7689	1.0109	1.5781	0.5331	0.4150	0.2951
fumarate	0.2772	0.0933	0.3736	0.3003	0.0933	0.2738	0.9714	0.8587	0.2035	0.9940	1.1983	2.1644	9.0884	5.1873	6.2280	0.5400	0.2946	0.3018	0.2303	0.1673	0.1170	0.1414	0.2228	0.1794	0.2972	0.8121	1.0060	1.0781	3.4548	0.7846	3.7888	8.6688	5.1529	1.0522	0.7308	0.4429	0.6732	1.0744	0.9096	1.0791	1.4042	1.6393	3.8285	3.4326	3.9531	3.7939	3.6790	8.1758	4.9459	7.8850	1.9722	0.1529	0.3488	0.3317	0.5746	0.3043	0.7988	1.5935	0.6485	2.7432	4.5246	3.7055	3.4065	7.3844	3.1474	3.4570	9.2678	8.3494	0.1036	0.1763	0.1007
galactarate (mucic acid)	0.1181	3.6230	15.5012	0.0925	8.8128	5.7710	0.4969	1.0188	2.8442	1.1360	0.5164	0.3630	0.6447	0.4845	0.0640	0.0640	0.1345	0.0640	30.5347	29.4977	18.9156	7.0641	9.5733	8.1329	2.0510	2.9786	1.0000	0.9089	3.0425	1.1706	1.1184	1.2138	1.2045	2.3565	0.3958	1.2098	0.0898	0.1592	0.0640	0.0640	0.0640	2.9295	1.6283	0.3825	1.1134	4.7697	0.5902	0.2033	4.0606	0.2836	1.3164	0.0640	0.0640	0.0978	0.0935	0.0803	0.0640	0.0640	0.0640	0.4680	0.2445	0.3833	0.3425	0.2245	1.4597	0.4350	0.1475	0.5111	0.2220	0.0640	0.0640
galactonate	0.1028	2.7345	3.4524	0.0412	9.4805	1.5239	1.9509	4.2872	6.6370	3.5243	1.2570	0.4422	0.8545	0.2779	0.1155	0.5124	0.8642	0.0460	19.9114	14.6384	14.0866	11.0125	8.8467	8.8769	7.8696	8.1945	3.3664	2.7681	2.8701	3.3594	2.2520	0.9269	1.5809	3.4559	1.0000	2.8349	0.1073	0.1342	0.1141	0.0535	0.0634	6.2200	3.1303	1.1740	2.4307	7.1757	1.1070	0.3094	4.2708	0.2347	2.9089	0.1721	0.2111	0.1117	0.2163	0.1042	0.0438	0.0517	0.0590	1.6932	0.7149	0.9341	0.7772	0.2985	2.8464	0.7362	0.1237	0.3007	0.6013	0.0579	0.0555
galactosylglycerol	0.0358	1.0149	3.4700	0.0358	4.0508	3.9471	1.9897	3.0625	4.4871	2.1100	2.0615	0.5339	0.4989	0.4340	0.1444	1.2649	1.1294	0.0836	6.3235	1.8612	4.5537	4.3582	1.5600	3.0792	3.5526	3.5626	1.8736	1.5998	0.9217	1.9752	0.9185	0.5359	0.7195	1.7263	0.1602	2.1117	0.0358	0.0358	0.0358	0.0358	0.0358	8.9427	0.2470	0.2440	1.3718	2.1212	1.2902	0.2929	0.9851	0.3504	0.5765	0.0579	0.0548	0.0358	0.0358	0.0358	0.0358	0.0358	0.0358	0.1446	0.0834	0.0520	0.3512	0.1191	1.3564	0.5881	0.1506	0.3249	0.2169	0.0697	0.0358
gamma-glutamylvaline	0.2099	0.5699	1.3073	0.2148	1.1238	0.6485	0.9982	1.0433	0.3766	1.3211	1.3277	1.8357	2.8481	2.6128	2.2869	0.0929	0.3574	0.0957	2.1368	2.0719	1.2277	0.9608	1.0893	0.6380	0.4192	0.8042	1.0018	1.6691	1.6984	0.8327	1.9802	1.9771	1.6912	0.2689	0.0620	0.3880	0.3764	0.1140	0.1172	0.1159	0.1351	0.7655	0.5701	2.0703	0.8405	0.7987	1.5257	2.9691	1.0938	2.3089	0.0620	0.0735	0.0620	0.2007	0.1627	0.4167	0.0935	0.2688	0.1438	1.3214	2.3529	1.0306	2.4288	1.8070	1.3039	1.4492	3.3587	2.0793	0.0620	0.0620	0.0620
glucarate (saccharate)	0.0781	9.2920	30.4335	0.0561	20.9244	10.8830	0.7039	1.1080	3.6647	1.2660	0.9387	0.4458	1.0000	0.7563	0.1472	0.0724	0.0979	0.0264	91.3176	99.9493	47.8274	15.3324	18.4780	12.6269	2.9128	3.8385	1.0875	1.4912	4.6907	1.3735	1.4515	1.4737	1.8823	3.2984	0.4922	1.5261	0.0750	0.1006	0.0418	0.0264	0.1003	3.4144	1.9963	0.4508	1.5407	12.6559	1.1352	0.4599	4.7536	0.2349	1.3884	0.0264	0.0376	0.0264	0.0264	0.0687	0.0354	0.0909	0.0345	0.7053	0.2609	0.4914	0.2927	0.4258	2.4342	0.8591	0.1931	0.7740	0.2583	0.0264	0.0264
gluconate	0.2181	1.3086	1.6710	0.0978	4.5558	0.9880	1.0584	2.1888	2.6765	2.1016	0.8472	0.9348	1.3856	0.9521	0.5891	0.2685	0.5069	0.0352	7.1348	5.7840	5.8634	4.6394	3.6717	3.9185	3.3345	4.9548	1.4514	1.6830	3.2345	1.5054	2.3987	1.6884	1.7587	1.2583	0.3940	1.1488	0.3552	0.4194	0.4276	0.1435	0.2709	3.5901	1.8061	0.9728	2.1680	4.6100	1.1330	1.0000	3.3152	1.0880	0.7116	0.0716	0.0908	1.2761	0.9015	0.4576	0.2108	0.2044	0.2018	0.9643	0.8480	0.7597	0.8524	0.9706	2.3717	1.0531	0.5494	0.9216	0.2116	0.0890	0.0453
glucose	1.2955	0.3194	1.1855	0.6272	0.5407	1.2011	0.8184	0.0715	0.0536	0.3797	0.8825	0.4563	0.4893	1.2664	0.4313	3.5741	2.3325	2.8106	1.0102	0.7537	1.3598	0.8032	0.7129	1.0300	0.1378	0.0609	0.0567	0.5069	3.4894	0.2546	1.4160	2.5764	2.9175	5.4945	0.8985	3.1694	1.4139	1.9464	2.2296	0.8424	0.9201	0.9131	3.2266	0.6520	2.0405	3.6010	2.2432	0.9793	4.7073	1.5857	2.1629	1.0000	1.8319	3.0255	2.1046	1.5376	1.9183	1.1073	0.7964	0.5285	0.4935	0.8321	0.5928	0.5481	0.8910	2.8238	0.2730	1.0048	0.6793	1.7812	0.1318
glucose 6-phosphate	0.0165	0.0891	0.1019	0.0165	0.0165	0.0630	0.0165	0.0165	0.0165	0.0398	0.4910	3.0752	15.5538	13.9307	14.4312	0.2598	0.1108	1.1464	0.0165	0.2450	0.0165	0.0165	0.6176	0.0165	0.0165	0.0355	0.0165	0.0600	6.4596	0.0328	9.5764	2.8748	11.8950	5.3530	0.2166	2.6659	0.0165	0.0363	0.0778	1.0463	0.2301	0.1076	0.1534	0.1278	0.7801	4.9229	0.2797	5.2071	20.3672	11.5829	2.2425	0.9122	0.6337	30.5222	14.0742	0.0253	4.5752	2.3234	1.3728	0.0945	0.1167	0.0181	1.0000	1.4605	0.6412	14.0255	5.3704	3.5462	1.7628	1.1247	1.1005
glucuronate	0.1606	1.0610	0.5284	0.1315	1.7812	0.3993	1.3888	2.1067	2.2043	1.6978	2.4567	1.0000	1.2604	1.3377	0.7468	0.1209	0.8242	0.1629	2.1726	1.3314	3.0729	1.7832	0.9536	2.2654	1.3720	2.1306	2.6837	1.7319	1.1623	2.4616	0.8343	1.0310	1.1985	0.6703	0.0397	1.8583	0.1224	0.2571	0.3604	0.1634	0.2073	1.2298	1.5771	1.6917	0.8922	0.7681	0.9299	1.2246	0.6333	0.8033	0.1307	0.1382	0.1435	0.3590	0.2297	0.1354	0.2960	0.2294	0.2031	1.3005	1.8731	1.4238	1.4033	1.3008	1.0542	0.7637	1.0951	1.0132	0.1530	0.2399	0.0660
glutarate (C5-DC)	19.9594	0.1773	0.7357	6.0697	0.7280	0.6331	0.6229	0.5619	0.5211	0.5228	0.6826	0.8091	1.4775	0.8239	2.7204	1.1482	0.9236	3.6053	1.0175	0.6750	0.8560	0.5618	0.8991	0.1773	0.5659	0.7818	0.4334	0.6275	0.5373	0.3911	0.8762	2.9965	0.6916	1.0158	2.6987	1.5394	12.3834	13.2191	15.8476	3.4896	4.7480	0.9842	0.9360	1.0627	0.6093	1.2720	0.8317	3.2139	1.4430	2.1996	3.4911	13.7322	8.5199	16.5773	10.8931	12.6075	10.9688	7.9612	4.6339	0.9816	0.7667	0.7596	0.9264	0.8708	0.8629	0.9402	2.8930	2.3403	6.2080	20.0987	1.8700
glycerate	1.5507	0.1797	0.5920	1.0857	0.4565	0.4424	0.3477	0.4478	0.2075	0.7582	0.3942	1.3297	2.1497	2.0996	2.0306	0.4729	0.5524	0.5756	0.7430	0.5384	0.7646	0.4590	0.4849	0.4723	0.2473	0.3300	0.4711	0.5032	1.5079	0.5194	1.8660	2.5117	1.8942	0.9404	0.5916	0.8166	1.4477	1.0462	1.8126	1.2325	1.4199	0.9002	1.4896	1.0366	1.5660	1.1877	1.5806	2.1827	1.8855	2.6326	0.8450	0.4728	0.3526	2.1808	0.9695	0.8969	1.8163	1.1426	1.0000	1.0080	1.4477	1.2397	1.4124	1.5424	2.1629	1.5136	1.8972	1.8355	0.3878	0.1855	0.1613
gulonate*	0.0243	0.5820	1.4360	0.0264	1.6297	0.8243	0.5784	1.2754	1.0339	1.5217	0.6401	1.9078	4.5025	2.3591	4.3103	0.0980	0.2640	0.0698	3.2694	3.1441	2.6359	1.4356	2.0469	1.5065	1.2587	1.8602	1.0029	1.3212	2.1063	1.0373	3.6647	5.7853	3.4975	0.4769	0.2079	0.5893	0.0137	0.0160	0.0177	0.0075	0.0133	1.5733	0.8675	0.7764	0.9950	2.6720	1.0000	8.7607	4.1375	3.8369	0.5834	0.1075	0.0611	0.0320	0.0252	0.0192	0.0158	0.0347	0.0188	0.7681	0.9425	0.4913	1.8048	2.0245	1.7060	1.5349	6.9553	4.7834	0.1518	0.0715	0.1491
hydantoin-5-propionate	3.5845	0.4103	4.0724	2.5339	1.5113	3.4841	0.5453	0.7015	0.1839	0.9728	0.8261	0.5119	0.1002	0.1526	0.1002	0.9524	0.7135	0.5670	3.1321	4.6653	4.2364	1.8331	4.0319	3.0743	0.8137	0.3033	0.5507	0.4351	0.1002	2.3092	0.4765	0.1002	0.7620	0.9616	0.1002	2.5257	3.8260	4.3642	5.4435	3.6456	5.3898	0.9015	1.1131	1.1264	1.0000	0.5932	1.0952	0.1002	0.2209	0.3383	0.5582	1.1529	1.5781	5.2053	5.0435	4.1954	5.2576	5.4400	4.2915	1.1555	0.3076	1.2885	0.1273	0.8497	0.6881	0.1850	0.1945	0.1002	0.3108	1.3820	0.1150
hypoxanthine	3.9864	0.1278	0.6750	1.8983	0.2872	0.9399	0.1348	0.0177	0.0349	0.0263	0.7025	1.8565	6.3823	4.7856	3.6234	0.8762	0.6526	1.0182	0.3070	0.5610	0.3188	0.3569	0.8563	0.2816	0.0417	0.0943	0.1181	0.3457	1.2820	0.0801	2.2607	6.0376	3.9811	0.8597	0.4973	0.4783	4.8912	3.8375	4.2123	2.1583	2.2303	0.4880	0.9103	1.1326	1.0000	0.9778	0.3826	7.8056	2.3586	2.7477	1.0733	0.8457	0.6573	3.7985	3.6078	5.3224	1.6038	1.6504	2.5911	1.1710	1.5392	0.5384	6.9563	3.6627	1.7321	1.1543	5.0675	5.1687	0.4675	0.9310	0.3182
inositol 1-phosphate (I1P)	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0427	1.9546	1.9908	2.9189	1.9856	0.0383	0.0383	0.1105	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	1.2498	0.0383	0.6883	1.2616	0.8069	0.0746	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.0383	0.1042	0.0754	0.3154	4.2942	0.2270	2.5047	2.0634	1.2347	0.0811	0.0383	0.0383	0.1178	0.0383	0.0383	0.0383	0.0917	0.0383	0.0383	0.0383	0.0383	2.0457	5.1730	0.3410	1.1931	1.7421	1.8912	0.0383	0.0383	0.0942
isocitric lactone	0.0648	1.1509	2.1257	0.0409	7.4543	0.6010	2.2513	2.5201	5.0367	2.7430	1.0000	0.4377	0.7110	0.1638	0.0944	0.1740	0.4137	0.0197	21.6442	8.1754	14.8975	10.0848	3.6697	6.6485	7.0705	6.1874	1.9502	2.0044	4.0411	1.9437	2.5268	1.0899	1.2139	2.0350	0.6110	1.3208	0.0396	0.0803	0.0567	0.0295	0.0398	6.1998	3.4277	1.0237	3.2117	7.8024	1.6533	0.1782	5.2569	0.2163	1.4010	0.1027	0.1403	0.0883	0.0631	0.0579	0.0483	0.0606	0.0429	1.7183	0.5526	1.0538	0.5132	0.2286	3.9209	0.8082	0.1464	0.4035	0.3629	0.0354	0.0222
lactate	0.0949	0.0777	0.6174	0.2991	0.3367	0.4435	0.9821	0.5942	0.2572	0.8691	0.8605	1.7188	3.0943	2.4905	3.0035	0.7059	0.5578	0.6710	0.5709	0.5147	0.2909	0.4453	0.5179	0.3924	0.4920	0.5294	0.5949	1.0578	1.4274	0.7714	3.1032	5.0860	2.7526	0.9900	1.0000	0.5695	0.4907	0.4455	0.8200	0.9552	1.2938	1.8253	7.3255	2.9565	4.8193	3.6370	2.8642	3.6711	3.9139	3.8183	3.3347	4.4090	6.6294	0.4091	0.5304	0.2212	1.6294	1.7281	0.5452	4.1898	2.8038	3.3328	3.2945	4.6515	3.2295	3.5652	2.8956	3.2632	3.6884	2.1565	0.7264
linoleoyl ethanolamide	0.3731	0.1264	0.5515	0.5540	0.3900	0.4377	4.8257	0.8363	0.6100	3.9897	6.7594	2.3208	0.7921	1.0077	1.2472	0.9990	0.9951	1.3063	0.1264	0.3469	0.2084	0.6259	0.3319	0.3107	0.9356	3.7652	2.2304	2.9659	3.8681	2.4315	2.8627	0.8098	0.7970	1.8133	1.2478	1.3166	0.1994	0.3773	0.4118	0.7134	0.6085	8.2021	3.9761	4.0859	5.4200	6.6579	5.8970	0.4186	3.3456	1.9816	1.0934	0.5019	0.9373	0.5561	0.4501	0.4064	1.0010	1.1839	0.8515	4.6368	6.9252	4.4080	1.8690	2.4362	3.1582	3.9241	0.4169	0.8897	1.2625	0.5380	0.6205
lyxonate	0.1951	0.8065	3.1270	0.1312	2.8340	1.7151	0.7644	1.1228	1.5923	0.9306	0.4927	0.5121	1.5385	1.6271	1.2152	0.3531	0.6950	0.2104	7.7940	4.8269	6.7834	3.1352	2.8069	3.2826	1.6571	1.7436	0.8968	0.7029	2.0125	1.0000	1.4805	2.7776	2.4215	1.6571	0.4462	1.7853	0.0905	0.1212	0.0967	0.0614	0.0743	2.3071	1.5888	0.4571	1.3836	3.5886	1.1143	2.0619	3.2976	2.4098	1.0169	0.1264	0.1726	0.2115	0.1648	0.1685	0.2157	0.1200	0.0935	0.5386	0.2808	0.5225	0.9255	0.6820	1.5170	1.1006	1.7141	1.7015	0.1928	0.1356	0.0772
maleate	0.7199	0.7765	2.3408	0.5487	1.8008	1.1708	1.2238	1.8311	2.9811	2.4847	1.0662	0.7123	1.0000	0.9224	0.6360	1.1984	0.7074	0.7371	3.7941	4.1336	1.4466	1.6795	1.5126	0.8098	2.8584	3.2719	0.9655	0.5466	2.4519	1.2202	0.8727	1.4189	0.9293	1.1024	1.7891	0.6398	0.5065	0.4624	0.3620	0.7925	0.5061	5.4874	2.4002	1.0790	1.7661	3.3540	1.2742	0.6753	2.0247	0.6348	2.7378	1.3129	0.9107	0.3961	0.5380	0.4358	0.6995	0.5375	0.5484	2.0246	0.8024	1.6404	0.8569	0.7113	2.8005	0.9848	0.6257	1.0499	1.3663	0.6695	0.6566
malonate	0.2271	1.8188	2.7595	0.1651	3.3530	1.3750	2.0294	1.8070	3.9720	2.8110	0.9943	0.3728	0.8468	0.1393	0.1339	0.8778	1.0000	0.1539	6.1144	5.2243	5.0232	3.7218	3.1183	2.6395	4.0417	3.0771	1.6729	1.9573	2.5515	1.2993	1.1168	0.9563	0.5505	1.5948	1.4569	1.0837	0.2384	0.3315	0.2770	0.1998	0.1961	4.3751	3.2453	1.4139	2.9077	4.1846	1.5160	0.2106	2.2158	0.2985	2.9057	0.4818	0.6117	0.3336	0.2388	0.2679	0.2643	0.1937	0.2274	1.6632	0.7862	1.6289	0.6039	0.4197	3.0365	0.6895	0.1308	0.4117	0.9815	0.2750	0.1474
mannitol/sorbitol	0.5136	2.0394	3.7015	0.0820	6.4030	3.8770	1.9006	3.8758	5.8216	3.3404	1.8728	0.3480	0.6413	0.3440	0.1401	1.0610	1.2772	0.1394	8.6422	7.2244	7.5412	6.7630	4.8671	5.9620	6.4091	5.9645	2.8204	2.6511	2.3646	2.9520	1.7652	1.5540	1.2854	2.8690	0.9394	3.0103	0.2283	0.1175	0.2734	0.0476	0.0547	5.0419	2.3884	0.6982	1.7935	4.5501	1.0000	0.2108	2.7633	0.1846	2.3271	0.3288	0.4880	0.1355	0.1682	0.2974	0.0327	0.0292	0.0564	0.9225	0.2796	0.5772	0.4145	0.2775	2.5332	0.6023	0.1031	0.3066	0.7040	0.1641	0.1407
mannonate*	0.0939	2.1878	6.4686	0.0566	6.0156	4.4270	1.4107	3.2730	5.5544	3.1473	2.2068	0.3694	0.6413	0.4800	0.2031	1.1271	1.0773	0.0504	12.5219	10.9976	9.4150	6.4657	10.0485	5.0547	4.7959	5.4681	2.3004	2.3763	2.1198	2.3977	1.4337	0.8690	1.1870	2.5683	0.6810	2.6546	0.0799	0.0966	0.1659	0.0397	0.0706	5.0527	2.5590	0.9227	1.4792	4.5589	0.7959	0.0397	1.8278	0.1836	2.0713	0.1359	0.1924	0.2686	0.6371	0.0885	0.0778	0.0612	0.0569	1.1752	0.5821	0.9096	0.4562	0.3434	1.9180	0.3374	0.2206	0.2501	0.3701	0.0502	0.0619
mannose	0.9450	0.3928	0.6808	0.6269	0.8505	2.0868	0.1351	0.1351	0.1351	0.2188	0.4216	0.8245	1.4616	0.9723	1.0420	1.5682	1.3172	0.3587	1.2407	0.8427	1.6813	1.4191	1.0763	2.4532	0.1351	0.1351	0.1351	0.2983	0.5850	0.1351	0.7185	1.8469	1.1577	0.6835	0.4802	2.6464	2.2400	2.7782	3.9430	0.7996	1.7215	0.1351	0.4110	0.1351	0.5382	0.7073	0.7450	1.7890	1.0277	0.7103	0.8305	0.1351	0.1351	2.4960	2.9345	3.2562	1.4205	1.0756	1.1468	0.1858	0.2535	0.1351	1.6587	1.3203	0.5422	0.5673	1.4771	1.5036	0.3636	0.1351	0.1351
methylmalonate (MMA)	0.3187	0.2964	0.4410	0.1513	0.9687	0.1513	0.1513	1.2998	0.8843	1.5617	0.5708	0.1513	2.5406	0.1513	1.2206	0.1513	0.4381	0.1513	1.1006	1.0313	1.2589	0.6327	0.6380	0.8367	1.1620	0.7327	0.8569	1.8357	1.3357	2.2590	2.5596	6.6517	2.6826	0.4779	0.6540	0.5163	0.1513	0.1513	0.4179	0.3086	0.1513	0.1513	0.1513	0.1513	0.1513	0.1513	0.1513	1.9100	2.9016	1.5385	0.6858	0.1513	0.1513	0.4013	0.1513	0.3845	0.1513	0.1513	0.1513	2.5042	0.1513	0.1513	1.4286	1.7183	0.1513	2.6405	2.9254	1.5469	0.8636	0.1513	0.9220
methylsuccinate	6.6751	0.5422	2.6759	4.6684	1.3104	1.2022	0.7213	0.5852	1.0888	0.3082	0.4735	0.7125	0.4666	0.4459	0.4667	1.8578	1.3578	2.4182	2.7079	1.1914	1.8040	1.2222	0.7006	0.7755	1.0070	0.6887	0.6081	0.3563	0.3699	0.5779	0.5085	1.1536	0.3082	2.6091	2.9572	1.0000	14.5450	15.2591	12.5022	8.4876	7.2663	0.8352	0.5193	0.5793	0.3082	0.6283	0.4979	0.6322	0.8288	0.4840	10.2444	8.6262	7.5395	12.5501	9.8604	10.5437	7.7008	5.8931	6.5013	0.6040	0.6686	0.8183	0.7737	0.7572	0.5778	0.5546	0.8119	0.4367	5.9347	12.1834	1.3446
mevalonate	7.3893	1.0000	5.7288	5.5194	3.3127	4.2306	0.3679	1.2931	0.8844	1.9264	0.6382	1.1574	0.9957	0.3609	0.7401	0.9317	1.0579	1.3518	4.4707	6.1824	4.2151	2.1125	4.6594	2.8317	1.0895	0.3959	0.5071	0.7454	0.4099	1.5872	0.7773	0.5639	0.9457	1.8606	0.5707	1.9312	3.8682	4.4605	5.3455	4.2098	4.9498	0.3452	0.6387	0.5652	0.6334	0.4476	0.5653	0.7844	0.5154	0.6777	1.8077	0.7604	1.6329	5.4713	4.0977	4.4992	4.2551	4.2289	5.2704	0.6131	0.3045	0.7052	0.3181	1.0090	0.8572	0.6627	0.8195	0.8559	0.3639	1.4501	0.1683
myo-inositol	0.1195	0.2072	1.2327	0.6320	0.7719	1.6172	0.8383	0.5745	0.1553	1.0024	1.0000	3.0452	3.4336	3.0654	4.1482	0.6914	1.0082	0.7986	0.4408	1.2160	0.5643	0.5711	2.0874	1.1539	0.1929	0.5634	0.6586	1.0324	1.9940	0.5130	2.3914	3.9390	3.2255	0.7097	0.4737	1.3086	0.0975	0.1051	0.1021	0.3880	0.4744	0.9665	1.3245	2.2741	1.2823	1.6068	1.8492	3.3139	2.7611	2.9781	0.7505	0.4888	0.3630	0.1499	0.1561	0.1558	0.6403	1.2571	0.9133	1.5756	1.6627	1.0679	2.6181	2.3443	1.5996	2.5443	2.8484	3.4621	0.7145	0.2739	0.9894
N-acetylalanine	0.3492	0.5589	1.0000	0.1744	1.1256	0.5966	0.7998	0.3938	0.2809	1.2339	1.0604	2.3747	3.3116	3.2565	2.8331	0.0854	0.2322	0.0602	3.5382	1.8279	1.7167	1.7407	1.2587	0.9385	0.5454	0.5266	0.4133	1.2064	2.2457	0.7223	2.6087	2.4683	2.6809	0.3821	0.0488	0.4143	0.4015	0.2704	0.3492	0.1667	0.1581	1.3414	1.9036	1.6927	1.6048	1.8166	2.2528	2.7207	2.2001	2.9732	0.1087	0.0634	0.0780	0.2845	0.3411	0.4628	0.1646	0.1766	0.1777	1.9545	2.0951	1.2626	2.9640	2.8289	2.2719	1.9669	2.7440	2.9408	0.0693	0.0898	0.0177
N-acetyl-glucosamine 1-phosphate	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.9394	0.0595	0.8819	0.0595	0.0595	0.1118	1.0135	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	0.0595	1.1160	0.0595	0.4095	0.0595	0.0595	0.0595	0.0595	0.1066	0.0595	0.1150	1.0000	2.2247	1.8943	0.5762	1.2235	0.5076	1.5739	1.8772	1.1457	0.0789	0.6728	0.0595	0.5041	1.9873	0.9352	8.7455	6.4625	0.0595	2.2794	2.5551	2.5924	0.2387	0.0595	0.2025	1.3052	2.0162	2.3466	0.8207	0.0595	0.0595	0.7604	3.4395	0.4499
N-acetylglutamine	2.3269	0.2836	1.2748	0.8272	1.0000	0.9418	0.5470	0.5856	0.2648	1.1179	0.4481	1.2744	0.7285	0.8276	0.6768	0.1462	0.4113	0.3235	2.2255	2.5599	1.5249	1.0655	1.7362	1.0309	0.4090	0.5068	0.3282	0.4015	0.8581	1.1461	0.9864	0.7252	0.9491	0.4219	0.4487	0.7912	2.4645	2.4209	2.2458	0.9559	1.8185	1.3354	1.8837	1.2363	1.6760	0.8030	1.2921	0.6294	1.3588	1.1634	0.3400	0.7546	0.4801	2.2330	3.2128	3.0949	1.1504	1.5931	1.3551	2.5178	1.5394	2.1758	0.7248	1.4727	1.4442	2.4506	1.0562	0.8551	0.4341	0.9428	0.2091
N-acetylglycine	0.2422	0.8418	0.7195	0.1449	1.8734	0.4973	0.9012	0.9895	1.1615	0.9141	1.0234	1.1479	2.3256	1.8059	1.8688	0.0438	0.3649	0.0438	3.2334	2.7142	2.3588	1.7779	1.8965	1.1994	1.1701	1.1966	0.9892	1.1989	1.1077	0.9095	1.4119	2.2947	1.7467	0.4286	0.0438	0.7955	0.7088	0.5366	0.7506	0.4332	0.4849	1.2229	1.0908	1.4137	0.7575	0.7921	1.1190	2.2408	0.8848	1.5841	0.1631	0.2015	0.2211	0.4070	0.5270	0.5607	0.2188	0.3625	0.3107	1.5684	1.9269	1.0105	1.9320	1.6203	1.0147	0.9197	2.1826	1.9657	0.0713	0.2360	0.0438
N-carbamoylaspartate	0.8008	0.2187	0.9046	0.3891	0.2187	1.4151	0.2187	0.2187	0.2187	0.2187	0.2187	0.2187	0.6073	0.2187	0.2187	0.2880	0.3225	0.2187	0.2187	0.4808	0.2187	0.2187	1.0398	0.2187	0.2187	0.2187	0.2187	0.2187	0.2187	0.2187	0.2187	0.3864	0.3338	0.2187	0.2187	0.2187	3.9458	17.9713	4.6784	0.7704	1.4361	2.5110	3.6089	2.6313	0.9961	3.2674	4.6453	1.1341	0.2187	0.3918	0.2187	0.7479	0.5667	4.7760	11.3890	6.0072	0.2362	2.0797	2.7657	1.7935	0.9585	2.8590	0.5707	4.2579	2.1230	0.4851	0.4652	1.0039	0.4543	0.6532	0.2187
N-formylanthranilic acid	1.8509	0.5204	1.1485	1.2965	0.8270	1.3051	0.8020	0.6314	0.6619	0.5962	0.7032	0.9488	0.7020	0.7300	0.8345	0.8784	0.6803	3.9928	1.2684	1.0400	0.8559	1.1297	1.0175	1.1117	0.8096	0.4050	0.6952	0.9817	0.4924	0.8967	0.4050	0.6666	0.7607	1.0893	1.0845	0.9453	3.8451	2.7843	1.9050	2.2184	2.9670	0.9573	1.1187	0.6132	0.7827	0.4050	1.0967	0.8498	0.4170	0.8392	1.9000	2.2274	2.4960	2.6947	4.0319	2.5367	2.9570	2.6916	3.3161	1.1742	0.6642	1.2484	1.1072	0.9995	0.9518	0.6141	0.9942	1.0000	2.3502	6.5144	1.5353
N-glycolylneuraminate	0.5606	2.0850	4.5500	1.0819	4.8826	3.6713	1.3037	3.3974	0.5914	2.3299	1.0299	1.0312	0.4708	0.5622	0.8117	0.1916	1.2264	6.3954	10.6580	6.1585	6.6338	7.3821	5.0985	5.5048	2.2475	1.1350	2.8839	2.0265	0.6255	4.2013	1.3826	0.7954	1.5252	2.2592	0.1916	2.7534	0.6010	0.4018	0.2840	0.1916	0.9388	0.6735	0.1916	0.3757	0.1916	0.3405	0.6376	0.6337	0.3560	0.3863	0.1916	0.9701	1.4402	0.5986	0.7786	0.7630	1.9647	1.4412	0.7942	0.4246	0.3105	0.1916	0.7352	0.3391	0.1916	0.1916	0.6622	0.6476	0.1916	3.2862	0.7667
orotate	0.3256	0.5763	0.4589	0.2943	1.9899	0.6923	1.4759	1.9984	1.4492	2.0337	0.8672	1.6417	1.0107	0.5691	0.7122	0.3350	0.7578	0.4852	7.0495	3.1646	3.5484	4.2033	2.6248	2.1921	3.0598	2.2234	1.5210	1.9981	1.2213	2.3031	1.3560	0.8100	1.0567	1.5168	0.5644	0.9569	2.3423	2.7566	3.5888	1.8807	1.0030	0.7497	0.4442	0.6158	1.0533	0.3211	0.7406	0.8718	0.5499	0.8776	0.6025	0.4857	0.7690	2.8589	5.5376	4.8445	1.4726	1.0000	0.9765	1.2547	0.8409	4.1847	0.4732	0.8698	0.3187	0.2512	0.5958	0.5233	0.1049	1.0970	0.0859
orotidine	0.0504	0.2716	0.6994	0.1430	1.1714	0.4366	0.9320	2.3441	1.1602	2.0747	1.1963	1.2316	2.1415	1.0000	1.3165	0.0953	0.3904	0.2286	0.7434	0.7377	2.1502	0.3528	0.6259	1.0046	1.0171	1.8209	1.4316	0.9200	1.2791	1.6374	0.7680	1.2991	1.7526	0.0504	0.1749	0.5730	0.0504	0.0504	0.0504	0.0504	0.0504	1.5896	0.9906	2.0028	0.5989	1.1890	1.1933	1.2039	1.1880	0.9786	0.0763	0.2375	0.1108	0.0504	0.0682	0.0504	0.0504	0.1766	0.0504	1.7027	1.5202	1.5805	1.3190	1.3069	0.9618	0.9673	1.3231	1.4069	0.3246	0.1353	0.2242
pantoate	0.4941	0.9756	5.4878	0.8648	3.5020	3.9571	0.1344	0.5079	0.1312	1.5867	0.1312	0.6714	0.2032	0.1312	0.1312	1.2300	1.8550	2.1650	6.8377	14.5786	18.3221	3.4594	10.8271	14.5006	0.2863	0.1549	0.1312	0.3558	1.2081	2.2036	0.6912	0.7197	1.6660	2.2188	1.3851	7.1464	0.3806	0.6404	0.5825	0.6777	0.6276	2.3713	1.8034	0.6733	1.3086	2.3100	0.8769	0.1312	1.6017	0.1312	3.1816	1.2570	1.3853	0.7569	0.5082	0.5515	0.8111	0.7770	0.4565	1.3982	0.1312	0.7521	0.1312	0.2615	1.8354	0.5097	0.1312	0.1312	0.8870	1.0244	0.1312
pentose acid*	1.6188	2.2796	6.5025	1.5432	6.7667	4.6667	1.6675	3.1489	3.8881	2.8461	1.0128	0.4722	0.5266	0.1821	0.1879	0.5397	1.2016	0.4231	11.8515	9.7553	9.5358	6.3656	6.5233	5.1399	4.5681	4.1906	1.9364	1.8615	1.6222	2.2870	1.1887	0.5215	1.0149	2.2086	0.6751	2.4481	0.0338	0.0469	0.0402	0.0184	0.0320	3.9528	1.9401	0.6296	1.4477	3.9211	0.7782	0.0945	2.0982	0.1070	2.0577	0.1328	0.1909	0.0543	0.0389	0.0330	0.0363	0.0210	0.0274	1.0000	0.3961	0.5729	0.3515	0.1172	1.7914	0.2979	0.0327	0.1424	0.3319	0.0419	0.0232
phenylpyruvate	0.9104	0.1770	0.1770	0.5624	0.2443	0.6660	1.6381	1.4577	0.5910	2.2302	1.8909	0.9569	0.2794	0.4991	0.3110	1.2655	0.7564	0.9801	0.2942	0.1770	0.2071	0.2931	0.5678	0.4343	0.8882	0.8292	1.5592	2.5620	0.7609	2.5860	0.8153	0.1770	0.7409	1.0561	0.9066	1.0733	11.9826	2.4346	3.9913	4.0029	3.3740	3.6800	3.3272	3.5657	4.0863	1.2759	3.7531	0.2390	0.7216	0.5180	0.6420	0.9680	1.3649	1.3942	2.4306	2.5248	1.1058	2.3804	1.0199	3.0195	2.8247	2.5792	0.6776	1.2642	1.8281	1.3797	0.4061	0.2445	0.4674	0.5864	0.2119
pimelate (C7-DC)	1.8873	0.4040	1.3859	2.3838	0.4040	1.4410	0.4040	0.4040	0.4040	0.4040	0.4273	0.6018	0.8695	0.5133	0.8652	0.5036	0.4040	0.6368	1.0623	1.6541	0.6907	0.4909	1.0667	0.9395	0.4040	0.4040	0.4040	0.4040	1.0971	0.4040	1.0631	1.0349	0.7508	0.4040	0.4040	0.4040	1.1418	1.1554	1.1856	1.3341	1.0017	0.4040	0.4040	0.4040	0.4040	0.4040	0.9266	0.8247	0.4040	0.6177	0.7581	0.9983	1.2225	1.3946	0.9479	2.4797	1.0843	1.0752	1.3561	0.4040	0.4040	0.4040	0.5820	0.4771	0.4040	0.4040	0.9103	1.0923	0.4040	0.5171	0.4040
pyruvate	2.5524	1.6984	5.1019	2.2734	3.6853	3.4351	0.7957	3.1453	2.8628	1.1511	0.4790	0.2840	0.2766	0.2544	0.2298	0.5856	0.8754	0.6854	6.4741	6.8671	6.5002	4.1146	3.3574	4.5058	4.4083	1.3300	2.0665	0.8596	0.2745	2.4726	0.7368	0.0870	1.2374	1.4425	0.1003	2.8151	2.4085	3.8016	2.9090	2.4399	2.6390	0.9582	1.2996	0.9455	0.7896	0.7177	0.5562	0.1683	0.4194	0.2341	0.3232	0.9083	0.6923	3.0289	3.3082	2.3515	1.8691	2.8821	2.8676	0.9166	0.6342	1.1914	0.1868	0.9021	0.5728	0.2257	0.2252	0.0928	0.2426	1.0000	0.1338
quinate	0.1236	2.4144	3.5597	0.1150	7.9392	2.3942	1.9373	3.2989	5.6815	3.6167	1.0000	0.4446	0.7492	0.2955	0.1082	0.4954	1.3010	0.1420	7.0114	8.8175	10.7458	2.8764	5.4723	6.2430	5.3432	6.8731	3.6045	1.5571	3.3566	3.5059	0.7014	0.8487	1.2841	0.9593	0.9147	2.8334	0.7348	0.6569	0.5447	0.5179	0.5762	8.3071	2.8145	1.2790	2.6981	4.9026	1.3281	0.2061	2.4359	0.2484	2.2388	0.4371	0.5414	0.4752	1.1607	0.4014	0.7856	0.3745	0.5204	1.8415	0.5638	1.7247	0.6029	0.5839	3.2724	0.5103	0.0821	0.2344	0.4589	0.4286	0.0689
ribitol	0.1980	0.8477	3.7073	0.2924	2.6926	3.2753	0.9178	1.2159	0.9529	1.0769	0.6721	0.6949	1.0313	1.0691	0.8235	0.8551	0.7896	0.2802	5.3235	4.9804	4.8320	2.8173	3.4750	3.2691	1.5785	1.1699	0.7531	0.8580	1.1009	1.1468	1.3905	1.2243	1.2231	1.3948	0.5619	1.8208	0.2035	0.2131	0.3071	0.0520	0.1383	2.5923	1.5121	1.0047	1.6510	2.8897	0.7899	1.6705	1.7482	0.7120	1.4731	0.1893	0.2823	0.2182	0.1985	0.5097	0.2027	0.0944	0.1577	1.0665	0.7143	1.0000	1.1440	0.7702	1.8847	0.8725	1.0463	1.0853	0.3467	0.1089	0.0756
ribonate	0.3963	2.7782	5.1307	0.2072	7.6817	3.2091	1.6232	4.0833	4.5856	3.3145	0.9928	0.4422	0.9858	0.3578	0.4124	0.3970	1.3737	0.1148	14.7353	9.2909	11.9741	6.7393	5.6201	6.3232	5.1547	5.6349	2.4814	2.0908	2.6718	3.0403	1.5252	1.0329	1.6233	2.4235	1.0000	2.8614	0.2361	0.2189	0.2097	0.1550	0.1436	4.5340	2.5867	0.9206	1.9075	5.0377	1.1550	0.6474	2.6795	0.4774	2.3383	0.1960	0.2974	0.2268	0.2237	0.2735	0.2065	0.1422	0.1689	1.2912	0.6165	0.9604	0.6593	0.3678	2.4992	0.5111	0.5087	0.6050	0.4198	0.1296	0.0967
ribose	5.3452	0.2384	1.8959	2.0400	0.8529	1.8681	0.6555	0.4512	0.2343	0.7273	0.9004	2.3992	7.1656	5.8517	8.5297	0.8865	0.4513	0.7891	0.6746	0.0267	1.7764	0.4142	0.9173	1.2056	0.2532	0.2586	0.5565	0.7313	1.5702	0.7103	4.9803	7.7660	6.2908	0.3035	0.0588	1.0000	5.9868	3.2066	3.5574	2.0866	1.9206	0.5118	0.4655	1.0967	0.8444	0.6708	1.1533	8.1940	4.6678	7.4721	0.2587	0.2014	0.1273	2.1881	0.0267	6.0917	0.9070	0.8333	1.8851	0.6837	1.2792	0.3409	2.5860	2.1966	1.4262	4.4324	8.7297	8.6681	0.0565	0.5123	0.0267
ribulose/xylulose	0.7134	1.3462	15.3414	0.2917	4.9950	12.2046	0.4654	1.7166	0.4772	1.3384	2.1162	0.4971	0.6975	0.6316	0.3454	3.4590	2.3400	0.3704	9.2384	15.5201	10.2071	4.3907	9.7578	7.1670	0.8608	0.1361	1.1045	0.9784	0.1361	2.4005	0.9331	1.2505	1.8340	1.8772	0.1361	4.0513	1.1962	1.0623	1.3660	0.7573	0.8353	0.7231	0.9151	0.6752	0.7529	0.7931	0.7487	0.9125	0.5789	0.6498	0.1361	0.1361	0.3723	1.8212	1.4164	1.7839	1.5661	1.0818	0.7831	0.9792	0.5219	0.1361	1.0208	0.1361	0.4879	1.0498	0.6711	0.6658	0.1361	0.1361	0.1361
salicylate	2.3164	0.6365	1.2485	1.2120	0.9061	1.2512	0.8858	1.0492	0.9509	0.9976	0.7252	1.1037	0.8100	0.7043	0.8879	1.4700	0.5115	4.1341	1.1010	0.7470	0.5943	0.3927	0.6428	0.4494	0.6375	0.5025	0.5329	0.2933	0.5551	0.4848	0.3579	0.6990	0.8193	13.2942	3.7019	2.9809	1.7897	2.2366	2.2427	1.0014	1.2166	1.2619	1.4048	1.3154	0.8003	1.0000	0.9276	0.6771	1.2947	0.8522	19.7114	1.1815	2.6111	3.2847	1.6410	1.8182	1.7248	1.2100	0.7430	1.8490	0.4668	0.8674	1.2033	0.5327	0.8905	1.1977	0.8749	0.7450	2.8085	1.1766	1.0740
sedoheptulose	2.5887	0.1651	1.2483	1.0942	0.7840	1.3574	0.1940	0.3679	0.1534	0.2247	0.6769	1.0185	1.4414	0.9426	1.1633	0.5637	0.5488	0.3430	0.4223	0.5991	0.9815	0.2905	0.7260	0.5878	0.0641	0.1121	0.2637	0.5870	0.5086	0.3272	1.0469	1.7076	1.3461	0.2531	0.0365	1.3032	4.8430	4.9158	7.0644	1.3745	2.0290	0.4621	1.3164	1.7385	0.9041	0.5589	1.1099	1.7806	0.9425	1.1992	0.0482	0.4374	0.4316	6.2170	4.4457	5.8169	1.3822	1.5906	1.5806	1.2490	1.1667	1.1514	1.8279	1.6226	0.7575	1.1134	1.5102	1.5301	0.0705	0.2571	0.0365
stachyose	0.0570	1.6652	5.4295	0.0363	5.0809	4.5275	2.2559	2.9437	4.8586	2.7496	1.8322	0.2693	0.5179	0.3301	0.0252	1.7123	1.4912	0.9394	7.0277	4.8295	6.4552	5.3537	4.0821	4.7165	5.2061	4.6311	2.3221	2.3080	1.9033	2.7738	1.5810	0.4854	1.3392	4.5333	1.0000	3.1433	0.0847	0.0821	0.0649	0.1022	0.0683	3.8140	1.2953	0.2634	1.6872	4.1371	1.5135	0.0698	2.9437	0.1361	2.4090	0.3581	0.9649	0.1164	0.0784	0.0630	0.3361	0.1635	0.0743	0.0874	0.0270	0.1957	0.1526	0.0604	1.8636	0.5273	0.0211	0.1707	0.8346	0.6025	0.0217
suberate (C8-DC)	6.1696	0.3365	4.7153	4.5574	1.1038	2.6969	1.0992	0.8042	1.1301	1.2121	0.6746	1.2764	0.7183	0.3652	1.0000	0.4261	0.4607	1.2580	2.3618	2.4091	1.9743	1.5631	1.6472	0.9027	0.8499	0.9245	0.6841	0.5494	0.9795	0.9227	0.4754	0.5108	1.1474	0.5124	0.6251	0.5653	3.9787	3.6243	3.3455	3.4615	2.8849	1.1220	1.3872	1.0115	0.9164	0.6838	0.9847	0.5143	0.3061	0.7260	0.6020	1.2443	1.3729	3.9209	3.0777	4.9608	2.5833	2.3164	4.5006	1.0759	0.7141	2.1618	0.5385	0.9075	0.9362	0.7019	0.4321	0.5163	0.7680	1.3375	0.2985
succinate	3.0595	0.0934	0.4447	1.0000	0.1953	0.3181	1.1439	0.6763	0.1705	1.2108	0.9526	1.9790	0.4035	0.8880	1.0385	0.5872	0.6938	0.8744	0.3265	0.2201	0.1847	0.3118	0.2602	0.2181	0.5172	0.3639	0.5657	1.4433	1.9636	0.9632	2.8745	0.3351	1.2368	0.6113	0.3911	0.4433	0.8192	1.3751	1.3663	0.7863	1.0824	2.6931	3.6783	4.1693	3.2800	2.8797	3.2972	0.0569	1.8210	0.5822	1.3393	3.5409	5.1662	0.8058	1.1037	1.0908	1.6547	2.0996	0.5531	1.7548	2.7154	2.7973	0.1732	1.5079	2.5618	2.3477	0.1036	0.3899	2.1592	2.2603	1.0102
succinoyltaurine	2.7909	0.3818	4.8399	2.5038	1.8982	2.7486	0.9065	1.3926	1.2889	1.5110	1.1987	0.5918	0.1885	0.1630	0.2378	0.2788	0.3150	0.4724	4.1202	4.4630	4.0987	1.8507	2.6208	1.7308	1.3627	1.1373	0.9870	0.5885	0.4595	1.5231	0.3739	0.0714	0.5506	0.4481	0.0647	0.9138	1.8940	3.0647	2.5653	2.0288	2.0283	1.5737	1.7662	1.4705	1.0000	0.9376	0.8131	0.0974	0.2929	0.2188	0.1732	0.3875	0.5014	2.7010	2.0332	1.6232	1.7126	1.9179	1.9638	1.1230	0.6031	1.3306	0.1822	1.0333	0.7935	0.1995	0.2301	0.0781	0.1005	0.5520	0.0343
sucrose	0.7470	0.3778	4.9513	0.5394	1.9614	10.4905	1.0781	1.2117	2.4787	0.8931	0.8980	0.1851	0.0994	0.1110	0.0994	58.9293	17.9578	3.8916	3.1388	2.5308	2.6048	2.4952	3.6817	2.0759	2.5674	1.9194	1.0248	0.8787	0.7304	0.9220	0.6498	0.9529	0.2655	106.5096	137.1212	21.8028	0.6015	0.4596	0.5329	0.3058	0.3042	12.0709	2.0387	0.9752	1.8426	1.9757	1.3549	0.0994	1.4071	0.1226	258.7263	2.0157	1.7883	0.6371	0.5518	0.6521	0.3785	0.2585	0.3325	0.7654	0.4610	0.6109	0.3097	0.2099	1.3388	0.4030	0.0994	0.1903	44.8114	1.5737	3.0572
threonate	0.2150	0.3673	1.7088	0.2743	1.2300	0.8056	0.8617	1.5235	0.7242	1.0331	0.4671	1.4664	3.2969	4.0273	3.2835	1.0390	0.6628	0.9526	2.9212	1.8533	2.4336	1.4537	1.1891	1.1957	0.9368	1.4338	0.9977	0.6888	1.4541	1.0614	1.7165	5.3720	2.2350	0.8360	0.8505	0.8519	0.0762	0.1319	0.1246	0.1053	0.1279	1.2986	1.1327	0.8280	1.7579	2.6022	0.8318	4.0338	4.1448	2.8538	0.8219	1.1452	0.4182	0.2774	0.2693	0.2435	0.3901	0.4291	0.2658	0.6315	0.8883	1.0000	1.3377	1.2320	1.8411	2.1475	2.3876	3.2610	0.9343	0.4649	0.3714
uridine 3^-monophosphate (3^-UMP)	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	1.0675	0.3486	0.8702	0.4457	0.9272	0.1916	8.2766	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	0.1916	1.0000	0.1916	0.4941	0.1916	0.3747	1.3403	3.8443	0.3895	0.1916	0.1916	0.1916	2.6797	0.1916	0.1916	0.5769	0.8736	6.6144	11.5774	2.9067	0.2774	0.5094	0.3927	2.0198	0.1916	3.5807	1.4643	3.7115	0.1916	0.2723	0.9353	4.1625	0.1916	0.1916	0.1916	0.1916	2.5046	3.4886	1.3318	0.6783	0.5571	1.7191	1.0544	0.5725
vitamin D3 sulfate	0.7139	0.3233	0.9860	0.6497	1.1099	0.9020	2.2674	1.8530	0.6739	1.0673	1.3570	1.7966	1.3996	1.9829	1.4706	0.7105	0.8350	0.9663	0.7791	1.0157	1.1951	0.6567	1.0140	0.7549	0.6556	1.5002	0.9609	0.7612	1.7035	0.9125	0.8894	1.3706	1.1992	0.3233	0.3680	0.7687	0.7062	0.5435	1.0165	0.8077	1.3171	1.4716	1.5194	4.9424	1.0790	1.3799	1.5280	1.9555	0.8880	1.5421	0.3564	0.9659	1.2585	0.4633	0.4944	0.5684	0.6184	0.8153	0.6252	1.4932	3.9640	1.4765	1.7750	1.9337	1.3153	0.9257	1.6340	1.2288	0.5779	0.6764	0.4902
xylose	0.8425	0.0799	0.0799	0.5324	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.2893	0.0799	0.0799	0.0799	2.2230	0.0799	0.9113	4.6083	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	1.0571	0.0799	0.0799	1.2059	1.5671	2.5784	1.0000	1.4736	0.1247	0.0799	0.2727	0.1238	0.1706	0.0799	0.0799	0.0799	0.1600	0.0799	0.4444	1.3943	1.7943	1.9818	1.9548	3.8445	0.7643	1.2998	0.0799	0.0799	0.0799	0.0799	0.0799	0.0799	0.0831	0.0799	0.0799	0.0799	0.0799	0.0799
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
2,3-dihydroxy-2-methylbutyrate	301941								
2,3-dihydroxyisovalerate	677		C04039						
25-hydroxycholesterol sulfate	11705729								
2,6-dihydroxybenzoic acid	9338								
2-aminoadipate	92136		C00956						
2-hydroxy-4-(methylthio)butanoic acid	11427								
2-hydroxyadipate	193530		C02360						
2-hydroxyarachidate*	5225199								
2-hydroxybehenate	193484								
2-hydroxybutyrate/2-hydroxyisobutyrate			C21297,C05984						
2-hydroxylignocerate*	102430		C17873						
2-hydroxynervonate*	5312783								
2-isopropylmalate	77		C02504						
2-keto-3-deoxy-gluconate	161227		C00204						
2-O-methylascorbic acid	54726398								
2R,3R-dihydroxybutyrate	13120901								
2S,3R-dihydroxybutyrate	10964471								
3,4-dihydroxybutyrate	150929								
3,5-dihydroxyphenylpropionate	161525								
3-hydroxy-3-methylglutarate			C03761						
3-hydroxyadipate	151913								
3-hydroxybutyrate (BHBA)			C03197,C01089						
3-hydroxyisobutyrate	11966314		C01188,C06001						
3-hydroxysuberate	22328017								
3-sulfo-alanine	72886		C00506						
4-acetamidobutanoate	18189		C02946						
4-hydroxycinnamate	637542		C00811						
6-oxopiperidine-2-carboxylate	3014237								
allantoic acid	203		C00499						
allantoin			C02348,C01551,C02350						
alpha-hydroxyisovalerate	99823								
alpha-ketoglutarate	51		C00026						
arabinose	66308		C00216						
arabitol/xylitol			C00379,C00542,C01904						
arabonate/xylonate			C00502,C05411						
ascorbic acid 2-sulfate	54676864								
ascorbic acid 3-sulfate*	11425365								
beta-hydroxyisovalerate	69362								
caffeic acid sulfate	21668705								
chiro-inositol	0		C19891						
cholesterol sulfate	65076		C18043						
citraconate/glutaconate			C02226,C02214						
dihydroorotate	648		C00337						
erythronate*	2781043								
ethylmalonate	11756								
fructose	2723872		C00095						
fucose			C01019,C01018						
fumarate	444972		C00122						
galactarate (mucic acid)	3037582		C00879						
galactonate			C00880,C15930						
galactosylglycerol	16048618		C05401						
gamma-glutamylvaline	7015683								
glucarate (saccharate)	33037		C00818						
gluconate			C00257						
glucose	5793		C00031						
glucose 6-phosphate	5958		C00092						
glucuronate			C16245						
glutarate (C5-DC)			C00489						
glycerate			C00258						
gulonate*	152304		C00800						
hydantoin-5-propionate	782		C05565						
hypoxanthine			C00262						
inositol 1-phosphate (I1P)	440194		C01177						
isocitric lactone	98259								
lactate	612		C00186						
linoleoyl ethanolamide	5283446								
lyxonate	0								
maleate	444266		C01384						
malonate	867		C00383						
mannitol/sorbitol			C00392,C00794						
mannonate*	3246006								
mannose			C00159,C02209,C00936						
methylmalonate (MMA)	487		C02170						
methylsuccinate	10349								
mevalonate	449		C02104						
myo-inositol	892		C00137						
N-acetylalanine	88064		C02847						
N-acetyl-glucosamine 1-phosphate	440364		C04256						
N-acetylglutamine	182230		C02716						
N-acetylglycine	10972								
N-carbamoylaspartate	93072		C00438						
N-formylanthranilic acid	101399		C05653						
N-glycolylneuraminate	123802		C03410						
orotate	967		C00295						
orotidine	92751								
pantoate	5289105		C00522						
pentose acid*	7991		C00803						
phenylpyruvate	997		C00166						
pimelate (C7-DC)	385		C02656						
pyruvate	1060		C00022						
quinate	6508		C00296						
ribitol	6912		C00379,C01904,C00474,C00532						
ribonate	5460677		C01685						
ribose	5779		C00121						
ribulose/xylulose									
salicylate	338		C00805						
sedoheptulose	5459879		C02076						
stachyose	439531		C01613						
suberate (C8-DC)	10457		C08278						
succinate	1110		C00042						
succinoyltaurine	0								
sucrose	5988		C00089						
threonate			C01620						
uridine 3'-monophosphate (3'-UMP)	101543		C01368						
vitamin D3 sulfate	71752977								
xylose	135191		C00181						
METABOLITES_END
#END