#METABOLOMICS WORKBENCH sinkwarr_20250324_105430 DATATRACK_ID:5775 STUDY_ID:ST003845 ANALYSIS_ID:AN006319 PROJECT_ID:PR002403
VERSION             	1
CREATED_ON             	April 4, 2025, 9:52 pm
#PROJECT
PR:PROJECT_TITLE                 	Shift in the urinary metabolome associated with
PR:PROJECT_TITLE                 	2,3,7,8-tetrachlorodibenzo-p-dioxin activation of the hepatic aryl hydrocarbon
PR:PROJECT_TITLE                 	receptor
PR:PROJECT_SUMMARY               	Epidemiological evidence suggests an association between dioxin and dioxin-like
PR:PROJECT_SUMMARY               	compound (DLC) exposure and human liver disease. In rodents, the prototypical
PR:PROJECT_SUMMARY               	DLC, 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), has been shown to induce the
PR:PROJECT_SUMMARY               	progression of reversible hepatic steatosis to steatohepatitis with periportal
PR:PROJECT_SUMMARY               	fibrosis and biliary hyperplasia. Although the effects of TCDD toxicity are
PR:PROJECT_SUMMARY               	mediated by aryl hydrocarbon receptor (AHR) activation, the underlying
PR:PROJECT_SUMMARY               	mechanisms of TCDD-induced liver toxicity are not well understood. In the
PR:PROJECT_SUMMARY               	present study, male C57BL/6NCrl mice were gavaged every 4 days for 28 days with
PR:PROJECT_SUMMARY               	0.03 - 30 µg/kg TCDD or sesame oil vehicle and evaluated for liver
PR:PROJECT_SUMMARY               	histopathology and gene expression as well as complementary 1-dimensional proton
PR:PROJECT_SUMMARY               	magnetic resonance (1-D 1H NMR) urinary metabolic profiling. Urinary
PR:PROJECT_SUMMARY               	trimethylamine (TMA), trimethylamine N-oxide (TMAO), and 1-methylnicotinamide
PR:PROJECT_SUMMARY               	(1MN) levels were altered by TCDD at doses ≤ 3 µg/kg; other urinary
PR:PROJECT_SUMMARY               	metabolites, like glycolate, urocanate, and 3-hydroxyisovalerate, were only
PR:PROJECT_SUMMARY               	altered at doses that induced moderate to severe steatohepatitis. Hepatic
PR:PROJECT_SUMMARY               	differential gene expression of rate-limiting enzymes of choline, gloxylate, and
PR:PROJECT_SUMMARY               	amino acid metabolism coincided with the altered urinary metabolites. Published
PR:PROJECT_SUMMARY               	single-nuclear RNA-seq (snRNA-seq), AHR ChIP-seq, and AHR knockout gene
PR:PROJECT_SUMMARY               	expression datasets provided further support for hepatic
PR:INSTITUTE                     	Michigan State University
PR:DEPARTMENT                    	Biochemistry and Molecular Biology
PR:LAST_NAME                     	Sink
PR:FIRST_NAME                    	Warren
PR:ADDRESS                       	603 Wilson Rd, East Lansing, Michigan, 48824, USA
PR:EMAIL                         	sinkwarr@msu.edu
PR:PHONE                         	6162953496
PR:PROJECT_COMMENTS              	The urine samples were collected by the Zacharewski lab at Michigan State
PR:PROJECT_COMMENTS              	University. The samples were evaluated with 1-dimensional 1H NMR by Dr. Ali
PR:PROJECT_COMMENTS              	Yilmaz at Corewell Health Research Institute. The data upload was done by Warren
PR:PROJECT_COMMENTS              	Sink from the Zacharewski lab.
#STUDY
ST:STUDY_TITLE                   	Shift in the urinary metabolome associated with
ST:STUDY_TITLE                   	2,3,7,8-tetrachlorodibenzo-p-dioxin activation of the hepatic aryl hydrocarbon
ST:STUDY_TITLE                   	receptor
ST:STUDY_SUMMARY                 	Epidemiological evidence suggests an association between dioxin and dioxin-like
ST:STUDY_SUMMARY                 	compound (DLC) exposure and human liver disease. In rodents, the prototypical
ST:STUDY_SUMMARY                 	DLC, 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), has been shown to induce the
ST:STUDY_SUMMARY                 	progression of reversible hepatic steatosis to steatohepatitis with periportal
ST:STUDY_SUMMARY                 	fibrosis and biliary hyperplasia. Although the effects of TCDD toxicity are
ST:STUDY_SUMMARY                 	mediated by aryl hydrocarbon receptor (AHR) activation, the underlying
ST:STUDY_SUMMARY                 	mechanisms of TCDD-induced liver toxicity are not well understood. In the
ST:STUDY_SUMMARY                 	present study, male C57BL/6NCrl mice were gavaged every 4 days for 28 days with
ST:STUDY_SUMMARY                 	0.03 - 30 µg/kg TCDD or sesame oil vehicle and evaluated for liver
ST:STUDY_SUMMARY                 	histopathology and gene expression as well as complementary 1-dimensional proton
ST:STUDY_SUMMARY                 	magnetic resonance (1-D 1H NMR) urinary metabolic profiling. Urinary
ST:STUDY_SUMMARY                 	trimethylamine (TMA), trimethylamine N-oxide (TMAO), and 1-methylnicotinamide
ST:STUDY_SUMMARY                 	(1MN) levels were altered by TCDD at doses ≤ 3 µg/kg; other urinary
ST:STUDY_SUMMARY                 	metabolites, like glycolate, urocanate, and 3-hydroxyisovalerate, were only
ST:STUDY_SUMMARY                 	altered at doses that induced moderate to severe steatohepatitis. Hepatic
ST:STUDY_SUMMARY                 	differential gene expression of rate-limiting enzymes of choline, gloxylate, and
ST:STUDY_SUMMARY                 	amino acid metabolism coincided with the altered urinary metabolites. Published
ST:STUDY_SUMMARY                 	single-nuclear RNA-seq (snRNA-seq), AHR ChIP-seq, and AHR knockout gene
ST:STUDY_SUMMARY                 	expression datasets provided further support for hepatic cell-type and
ST:STUDY_SUMMARY                 	AHR-regulated dependency for the affected metabolic pathways.
ST:INSTITUTE                     	Michigan State University
ST:DEPARTMENT                    	Biochemistry and Molecular Biology
ST:LAST_NAME                     	Sink
ST:FIRST_NAME                    	Warren
ST:ADDRESS                       	603 Wilson Rd, East Lansing, Michigan, 48824, USA
ST:EMAIL                         	sinkwarr@msu.edu
ST:PHONE                         	6162953496
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C56BL/6NCrl
SU:AGE_OR_AGE_RANGE              	post-natal day 58
SU:WEIGHT_OR_WEIGHT_RANGE        	16 - 24 grams
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Charles River
#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           	56	2	Sample source:Urine | Dose:0 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=20
SUBJECT_SAMPLE_FACTORS           	3	6	Sample source:Urine | Dose:0 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=60
SUBJECT_SAMPLE_FACTORS           	2	14	Sample source:Urine | Dose:0 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=140
SUBJECT_SAMPLE_FACTORS           	29	22	Sample source:Urine | Dose:0 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=220
SUBJECT_SAMPLE_FACTORS           	30	40	Sample source:Urine | Dose:0 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=400
SUBJECT_SAMPLE_FACTORS           	36	8	Sample source:Urine | Dose:0.03 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=80
SUBJECT_SAMPLE_FACTORS           	62	12	Sample source:Urine | Dose:0.03 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=120
SUBJECT_SAMPLE_FACTORS           	34	16	Sample source:Urine | Dose:0.03 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=160
SUBJECT_SAMPLE_FACTORS           	35	26	Sample source:Urine | Dose:0.03 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=260
SUBJECT_SAMPLE_FACTORS           	63	34	Sample source:Urine | Dose:0.03 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=340
SUBJECT_SAMPLE_FACTORS           	37	3	Sample source:Urine | Dose:0.1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=30
SUBJECT_SAMPLE_FACTORS           	38	19	Sample source:Urine | Dose:0.1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=190
SUBJECT_SAMPLE_FACTORS           	39	29	Sample source:Urine | Dose:0.1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=290
SUBJECT_SAMPLE_FACTORS           	64	31	Sample source:Urine | Dose:0.1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=310
SUBJECT_SAMPLE_FACTORS           	66	38	Sample source:Urine | Dose:0.1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=380
SUBJECT_SAMPLE_FACTORS           	41	5	Sample source:Urine | Dose:0.3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=50
SUBJECT_SAMPLE_FACTORS           	40	11	Sample source:Urine | Dose:0.3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=110
SUBJECT_SAMPLE_FACTORS           	69	18	Sample source:Urine | Dose:0.3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=180
SUBJECT_SAMPLE_FACTORS           	67	21	Sample source:Urine | Dose:0.3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=210
SUBJECT_SAMPLE_FACTORS           	68	30	Sample source:Urine | Dose:0.3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=300
SUBJECT_SAMPLE_FACTORS           	44	7	Sample source:Urine | Dose:1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=70
SUBJECT_SAMPLE_FACTORS           	45	15	Sample source:Urine | Dose:1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=150
SUBJECT_SAMPLE_FACTORS           	18	23	Sample source:Urine | Dose:1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=230
SUBJECT_SAMPLE_FACTORS           	70	32	Sample source:Urine | Dose:1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=320
SUBJECT_SAMPLE_FACTORS           	71	37	Sample source:Urine | Dose:1 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=370
SUBJECT_SAMPLE_FACTORS           	19	1	Sample source:Urine | Dose:3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=10
SUBJECT_SAMPLE_FACTORS           	20	13	Sample source:Urine | Dose:3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=130
SUBJECT_SAMPLE_FACTORS           	46	20	Sample source:Urine | Dose:3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=200
SUBJECT_SAMPLE_FACTORS           	73	27	Sample source:Urine | Dose:3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=270
SUBJECT_SAMPLE_FACTORS           	74	36	Sample source:Urine | Dose:3 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=360
SUBJECT_SAMPLE_FACTORS           	49	4	Sample source:Urine | Dose:10 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=40
SUBJECT_SAMPLE_FACTORS           	76	9	Sample source:Urine | Dose:10 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=90
SUBJECT_SAMPLE_FACTORS           	50	17	Sample source:Urine | Dose:10 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=170
SUBJECT_SAMPLE_FACTORS           	77	24	Sample source:Urine | Dose:10 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=240
SUBJECT_SAMPLE_FACTORS           	22	33	Sample source:Urine | Dose:10 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=330
SUBJECT_SAMPLE_FACTORS           	79	10	Sample source:Urine | Dose:30 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=100
SUBJECT_SAMPLE_FACTORS           	52	25	Sample source:Urine | Dose:30 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=250
SUBJECT_SAMPLE_FACTORS           	54	28	Sample source:Urine | Dose:30 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=280
SUBJECT_SAMPLE_FACTORS           	53	35	Sample source:Urine | Dose:30 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=350
SUBJECT_SAMPLE_FACTORS           	80	39	Sample source:Urine | Dose:30 µg/kg TCDD	RAW_FILE_NAME(Raw file name)=390
#COLLECTION
CO:COLLECTION_SUMMARY            	TCDD elicits similar effects of steatohepatitis and hepatotoxicity in both sexes
CO:COLLECTION_SUMMARY            	of C57BL/6NCrl mice as previously reported. However, male C57BL/6NCrl mice
CO:COLLECTION_SUMMARY            	exhibit heightened sensitivity to TCDD-elicited liver toxicity compared to
CO:COLLECTION_SUMMARY            	female C57BL/6NCrl mice (i.e., the TCDD dose-response curve of female
CO:COLLECTION_SUMMARY            	C57BL/6NCrl liver toxicity is right-shifted). To observe the range of
CO:COLLECTION_SUMMARY            	histological, gene expression, and metabolic differences elicited by TCDD,
CO:COLLECTION_SUMMARY            	C57BL/6NCrl males were prioritized. Post-natal day (PND) 25 C57BL/6NCrl males
CO:COLLECTION_SUMMARY            	from Charles River Breeding Laboratories (Kingston, NY) were acclimatized for
CO:COLLECTION_SUMMARY            	five days prior to treatment. Mice were housed in Innovive Innocages (San Diego,
CO:COLLECTION_SUMMARY            	CA) containing ALPHA-dri bedding (Shepherd Specialty Papers, Chicago) at an
CO:COLLECTION_SUMMARY            	ambient temperature of 21° C with 30-40 % humidity and a 12 h/12 light/dark
CO:COLLECTION_SUMMARY            	cycle. All mice were fed the TEKLAD diet 8940 (Madison, WI) ad libitum. At PND
CO:COLLECTION_SUMMARY            	30, mice were orally gavaged with 0.1 ml sesame oil vehicle (Sigma-Aldrich, St.
CO:COLLECTION_SUMMARY            	Louis, MO) or 0.03, 0.1, 0.3, 1, 3, 10, or 30 µg/kg TCDD (AccuStandard, New
CO:COLLECTION_SUMMARY            	Haven, CT) every 4 days for 28 days from Zeitgeber (ZT) 0 – 3 for a total of 7
CO:COLLECTION_SUMMARY            	administered doses to induce steady-state levels of TCDD. Moreover, the doses
CO:COLLECTION_SUMMARY            	used in the current study were chosen to account for the relatively short study
CO:COLLECTION_SUMMARY            	duration as opposite to lifelong cumulative human exposure from diverse AhR
CO:COLLECTION_SUMMARY            	ligands, the bioaccumulative nature of halogenated AhR ligands, and different
CO:COLLECTION_SUMMARY            	half-lives of TCDD in humans (1−11 years) and mice (8−12 days). The same
CO:COLLECTION_SUMMARY            	dose range and treatment regimen has been used in previous studies where we
CO:COLLECTION_SUMMARY            	found that mouse hepatic tissue levels were comparable to serum levels following
CO:COLLECTION_SUMMARY            	the intentional poisoning of Viktor Yushchenko (1 – 30 μg/kg) and following
CO:COLLECTION_SUMMARY            	the accidental exposure from a 1976 chemical plant accident of Seveso women with
CO:COLLECTION_SUMMARY            	and without chloracne (0.03 – 0.3 μg/kg). On PND 55, urine and feces were
CO:COLLECTION_SUMMARY            	collected from individual mice from ZT 0 – 3, snap-frozen in liquid nitrogen,
CO:COLLECTION_SUMMARY            	and stored at -80° C. Three days later, PND 58 mice were euthanized by CO2.
CO:COLLECTION_SUMMARY            	Blood, liver, kidney, and epididymal adipose tissues were collected. Whole
CO:COLLECTION_SUMMARY            	livers were weighed, snap-frozen in liquid nitrogen, and stored at -80° C. Mice
CO:COLLECTION_SUMMARY            	were monitored every day for fluctuations in body weight and changes in chow
CO:COLLECTION_SUMMARY            	weight from ZT 0 – 3. Food consumption per day was calculated by dividing the
CO:COLLECTION_SUMMARY            	difference in chow weight from the previous day by the number of mice per cage.
CO:COLLECTION_SUMMARY            	This study was conducted in accordance with relevant guidelines and regulations.
CO:COLLECTION_SUMMARY            	All animal procedures were approved by the Michigan State University
CO:COLLECTION_SUMMARY            	Institutional Animal Care and Use Committee (IACUC; PROTO 202100219) and meet
CO:COLLECTION_SUMMARY            	the ARRIVE guidelines.
CO:SAMPLE_TYPE                   	Urine
#TREATMENT
TR:TREATMENT_SUMMARY             	TCDD elicits similar effects of steatohepatitis and hepatotoxicity in both sexes
TR:TREATMENT_SUMMARY             	of C57BL/6NCrl mice as previously reported. However, male C57BL/6NCrl mice
TR:TREATMENT_SUMMARY             	exhibit heightened sensitivity to TCDD-elicited liver toxicity compared to
TR:TREATMENT_SUMMARY             	female C57BL/6NCrl mice (i.e., the TCDD dose-response curve of female
TR:TREATMENT_SUMMARY             	C57BL/6NCrl liver toxicity is right-shifted). To observe the range of
TR:TREATMENT_SUMMARY             	histological, gene expression, and metabolic differences elicited by TCDD,
TR:TREATMENT_SUMMARY             	C57BL/6NCrl males were prioritized. Post-natal day (PND) 25 C57BL/6NCrl males
TR:TREATMENT_SUMMARY             	from Charles River Breeding Laboratories (Kingston, NY) were acclimatized for
TR:TREATMENT_SUMMARY             	five days prior to treatment. Mice were housed in Innovive Innocages (San Diego,
TR:TREATMENT_SUMMARY             	CA) containing ALPHA-dri bedding (Shepherd Specialty Papers, Chicago) at an
TR:TREATMENT_SUMMARY             	ambient temperature of 21° C with 30-40 % humidity and a 12 h/12 light/dark
TR:TREATMENT_SUMMARY             	cycle. All mice were fed the TEKLAD diet 8940 (Madison, WI) ad libitum. At PND
TR:TREATMENT_SUMMARY             	30, mice were orally gavaged with 0.1 ml sesame oil vehicle (Sigma-Aldrich, St.
TR:TREATMENT_SUMMARY             	Louis, MO) or 0.03, 0.1, 0.3, 1, 3, 10, or 30 µg/kg TCDD (AccuStandard, New
TR:TREATMENT_SUMMARY             	Haven, CT) every 4 days for 28 days from Zeitgeber (ZT) 0 – 3 for a total of 7
TR:TREATMENT_SUMMARY             	administered doses to induce steady-state levels of TCDD. Moreover, the doses
TR:TREATMENT_SUMMARY             	used in the current study were chosen to account for the relatively short study
TR:TREATMENT_SUMMARY             	duration as opposite to lifelong cumulative human exposure from diverse AhR
TR:TREATMENT_SUMMARY             	ligands, the bioaccumulative nature of halogenated AhR ligands, and different
TR:TREATMENT_SUMMARY             	half-lives of TCDD in humans (1−11 years) and mice (8−12 days).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Urine samples (500 µl) in a 1.5 mL Eppendorf tube were centrifuged at 12,000 g
SP:SAMPLEPREP_SUMMARY            	for 10 minutes at 4° C to remove debris. The supernatant (300 µL) was
SP:SAMPLEPREP_SUMMARY            	transferred to a clean 1.5 mL Eppendorf tube containing 35 μL of D2O and 15 μL
SP:SAMPLEPREP_SUMMARY            	of buffer (11.667 mM DSS [disodium-2,2-dimethyl-2-silapentane-5-sulphonate], 730
SP:SAMPLEPREP_SUMMARY            	mM imidazole, and 0.47 % NaN3 in H2O). Samples (350 μL) were then transferred
SP:SAMPLEPREP_SUMMARY            	to a standard 3 mm thin-walled glass NMR tube for 1H NMR spectral analysis. All
SP:SAMPLEPREP_SUMMARY            	1H NMR spectra were randomly collected on a Bruker Ascend HD 600 MHz
SP:SAMPLEPREP_SUMMARY            	spectrometer equipped with a 5 mm TCI cryoprobe and acquired at 25° C using the
SP:SAMPLEPREP_SUMMARY            	modified version of the first transient of the Bruker noesy-presaturation pulse
SP:SAMPLEPREP_SUMMARY            	sequence providing a high degree of quantitative accuracy. Spectra were
SP:SAMPLEPREP_SUMMARY            	collected with 128 transients and 16 steady-state scans using a 5-second
SP:SAMPLEPREP_SUMMARY            	acquisition time and a 5.1-second recycle delay. Prior to spectral analysis, all
SP:SAMPLEPREP_SUMMARY            	FIDs were zero-filled to 128K data points, and line broadened by 0.5 Hz. The
SP:SAMPLEPREP_SUMMARY            	methyl singlet produced by a known quantity of DSS (1000 μM) was used as an
SP:SAMPLEPREP_SUMMARY            	internal standard for chemical shift referencing (set to 0 ppm) and for
SP:SAMPLEPREP_SUMMARY            	quantification. All 1H NMR spectra were processed and analyzed using Chenomx NMR
SP:SAMPLEPREP_SUMMARY            	Suite Professional software package version 8.3 (Chenomx Inc., Edmonton, CA).
SP:SAMPLEPREP_SUMMARY            	Prior to statistical analysis, all NMR spectra were manually inspected for
SP:SAMPLEPREP_SUMMARY            	technical faults. Analysis identified 107 unique metabolites in the mouse urine
SP:SAMPLEPREP_SUMMARY            	samples.
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	600 HHz Avance III HD
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	600 MHz
NM:NMR_PROBE                     	TCI- croprobe
NM:NMR_SOLVENT                   	Water- D2O (90/10)
NM:NMR_TUBE_SIZE                 	3.00 mm
NM:SHIMMING_METHOD               	Topshim 3d
NM:PULSE_SEQUENCE                	1dnoesy
NM:WATER_SUPPRESSION             	presat
NM:RECEIVER_GAIN                 	80.6
NM:NUMBER_OF_SCANS               	128
NM:ACQUISITION_TIME              	5.3 sec
NM:SPECTRAL_WIDTH                	20.8
NM:LINE_BROADENING               	no
NM:APODIZATION                   	Exponential
NM:BASELINE_CORRECTION_METHOD    	BXR-spline
NM:CHEMICAL_SHIFT_REF_STD        	0.0 ppm (DSS)
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	micromolar
NMR_METABOLITE_DATA_START
Samples	2	6	14	22	40	8	12	16	26	34	3	19	29	31	38	5	11	18	21	30	7	15	23	32	37	1	13	20	27	36	4	9	17	24	33	10	25	28	35	39
Factors	Sample source:Urine | Dose:0 µg/kg TCDD	Sample source:Urine | Dose:0 µg/kg TCDD	Sample source:Urine | Dose:0 µg/kg TCDD	Sample source:Urine | Dose:0 µg/kg TCDD	Sample source:Urine | Dose:0 µg/kg TCDD	Sample source:Urine | Dose:0.03 µg/kg TCDD	Sample source:Urine | Dose:0.03 µg/kg TCDD	Sample source:Urine | Dose:0.03 µg/kg TCDD	Sample source:Urine | Dose:0.03 µg/kg TCDD	Sample source:Urine | Dose:0.03 µg/kg TCDD	Sample source:Urine | Dose:0.1 µg/kg TCDD	Sample source:Urine | Dose:0.1 µg/kg TCDD	Sample source:Urine | Dose:0.1 µg/kg TCDD	Sample source:Urine | Dose:0.1 µg/kg TCDD	Sample source:Urine | Dose:0.1 µg/kg TCDD	Sample source:Urine | Dose:0.3 µg/kg TCDD	Sample source:Urine | Dose:0.3 µg/kg TCDD	Sample source:Urine | Dose:0.3 µg/kg TCDD	Sample source:Urine | Dose:0.3 µg/kg TCDD	Sample source:Urine | Dose:0.3 µg/kg TCDD	Sample source:Urine | Dose:1 µg/kg TCDD	Sample source:Urine | Dose:1 µg/kg TCDD	Sample source:Urine | Dose:1 µg/kg TCDD	Sample source:Urine | Dose:1 µg/kg TCDD	Sample source:Urine | Dose:1 µg/kg TCDD	Sample source:Urine | Dose:3 µg/kg TCDD	Sample source:Urine | Dose:3 µg/kg TCDD	Sample source:Urine | Dose:3 µg/kg TCDD	Sample source:Urine | Dose:3 µg/kg TCDD	Sample source:Urine | Dose:3 µg/kg TCDD	Sample source:Urine | Dose:10 µg/kg TCDD	Sample source:Urine | Dose:10 µg/kg TCDD	Sample source:Urine | Dose:10 µg/kg TCDD	Sample source:Urine | Dose:10 µg/kg TCDD	Sample source:Urine | Dose:10 µg/kg TCDD	Sample source:Urine | Dose:30 µg/kg TCDD	Sample source:Urine | Dose:30 µg/kg TCDD	Sample source:Urine | Dose:30 µg/kg TCDD	Sample source:Urine | Dose:30 µg/kg TCDD	Sample source:Urine | Dose:30 µg/kg TCDD
Creatine	635.5	1899.8	440.8	996.3	935.4	198	1642.7	457	915	951.3	631	2377.1	1145.2	1491.1	1160.9	1632.9	409.7	434.1	1292	1675.6	536.6	1098.6	722	354.6	857.6	548	1228.3	474.5	978.4	261.7	908.3	525.9	340.7	744.1	348.5	536.3	268.7	269.3	359.1	1291.5
Ethanol	1535.4	4259	267.6	373.7	699	435.9	210.9	732.3	721.6	455.7	546.1	2582.2	1010	796.4	1024.6	818	369.9	283.4	486.5	849.9	2293.8	2253.4	715.8	5334.5	614.4	591.7	2086.8	406.7	1988.1	490	468.2	999.5	2237.2	663.8	275.1	2642.1	1214.4	18347.2	229.4	407.6
Glycolate	209	4740	216	295.3	222.6	228	1078	381.4	570.1	560.3	420.2	4253.9	838.1	1029.9	1980.7	689.2	363.7	314.8	748.3	465.6	485.9	656.7	483.7	584.2	541.7	553.4	645.5	570.9	1073.2	664.9	2004.6	2119.1	1239.5	2919	1146.7	2238.3	2607.5	2085.5	2003.3	5391
D-Glucose	732.3	1178.4	663.2	1229.8	1011.4	671.2	1817.1	950.1	1272.3	1043.1	916.1	2767.2	1384	2011	2514.5	1157.7	770.6	1011.9	1185.6	842.1	942.5	1212.9	1408	754.8	1269.3	1023.7	1292.5	892.3	1560.8	1178.8	682.6	1021.8	423.9	1580	776.5	627.8	871	364.5	606.4	2119.7
Glycine	194.6	344.7	4.4	187.8	223.1	89.2	311.6	149	226.1	155.5	166.7	102.7	416.4	253.1	103.1	171.7	208.4	135.9	197.4	192.2	155.3	215.6	118	199	288.7	118.5	214.5	121.2	184.6	128.8	111.2	195.8	172.2	292.8	100.4	125	83	102.5	77.6	307.1
Guanidoacetate	673.2	1267	582.3	606.7	692.3	463.9	953.7	425.1	735.6	551.4	673.6	1511.7	1315.8	1086.6	871.8	848.4	428.4	478.9	854	719.9	528.7	787.1	905	654.8	885	747.2	863.8	556	524.1	442	415.1	575.9	349.1	934.8	533.1	373.2	385.2	281.1	456.8	890.5
Glycerol	237.3	932.1	199.9	356.8	267.7	228.8	379.1	193.3	304.5	189	146.5	994.6	646.9	549.7	1045.5	457.2	172.3	250.7	626	394.1	116	167	384	197.6	306.1	280.8	431.4	288.7	275.7	337.7	150.1	442.8	96	684.5	191.9	123.2	246.1	75.1	242.4	1038.4
Fumaric acid	554.6	590.8	291.1	353.6	749.4	307.3	497.3	344	471.9	294.3	347.9	609	314.7	497.2	353.2	573.1	323.1	382.1	371	318.2	408.7	399.4	356.5	1739.9	380.6	354.2	509.8	326.6	427.7	290.7	244.6	201	262.8	469.9	535.5	281.7	203.1	232.6	160.7	423.8
D-Galactose	372.4	666.7	163.6	216.3	300.2	190.5	761.7	339.2	522.6	232.3	140	1378.4	921.5	370.3	813.3	366.7	179.8	290.9	562.1	717.4	282.2	402.4	653.2	53.7	475.8	256.8	462.4	163.5	338.9	225.5	146.9	345.8	183	436	274.7	107.5	178.6	149.2	236.5	261.3
L-Glutamic acid	1104	3661.2	547.2	606.8	1605.4	460.7	2394.7	1052.6	1552.3	1788.1	774.2	4321.9	1234.1	1835.9	1719.7	1214.8	663.7	1059.6	1183.4	2700.1	1164.8	1058.4	1247.5	1559.5	1074	816.8	1521.8	444	1490.9	908.1	926	1121.8	743.6	1290.8	1251.6	1019.3	1903.6	770.7	1569.4	3291.9
Hypoxanthine	0.9	4.7	0.8	1	1.6	0.7	2.9	0.8	1.2	0.8	0.7	2.6	1.6	1.7	306.2	1.1	0.6	0.8	1.5	4.6	0.8	0.8	1	1	0.8	0.9	1.3	0.6	0.8	0.6	1.5	0.7	0.5	3.5	0.8	0.6	2.5	0.5	3.6	7.2
Tyrosine	100.9	290.2	91.6	147.9	137.3	79.8	224.9	211.3	201.5	128.7	151.6	295.8	227	257.6	183.7	197.4	110.4	117.5	164.7	314.8	115.5	164.6	177.1	164.9	142.6	131.3	165.5	113	138.7	102.5	210.9	153.5	116.7	148.7	170.8	159.9	144	88.2	157.6	334.5
L-Phenylalanine	720.2	1564.1	390.9	554.6	879.8	483.1	928.3	584.6	710.9	687.8	520	11240.4	897.2	955.5	855.1	859	416	646	716.2	1416.2	464.8	614.6	967.2	461	689.6	525.3	855.4	644.5	728.3	457.7	630.3	514.7	426.9	735	460.2	451.6	509.4	486.4	271.7	1356.8
L-Alanine	32.1	95.2	20	30.7	29.5	17.6	48.8	29.9	29.2	26.5	30.3	56.1	42.6	57.5	60.7	27.3	14.7	29	45.1	50.7	23.1	33.8	23.8	31.1	25.7	23.3	31.6	16.3	30.7	21.1	17.4	26.2	25.5	25.8	16.5	15.4	25.1	9.8	17.4	29.7
Methylamine	527.1	1792.6	610.2	843.6	738.6	509.7	1128.6	959.6	1136.1	775.8	927.1	2704.9	1244.3	1385.9	1135.8	1300	797.5	688.9	926.9	1285.6	846.5	922.8	730.1	713.5	855.3	844.3	792.8	645.5	700.5	590.6	520.6	582.6	370	646.5	381.9	301.9	270.5	244.6	440.8	616.4
L-Threonine	308	372.3	139.7	171.5	256.8	144	413.7	228.1	295.7	148.9	205.5	370.6	328.5	331.8	285.7	235.8	146.9	221	278.1	540	173.8	185.9	239	184.4	213.2	166.8	190.7	185.7	282.3	190	137.3	154.9	117.1	209.4	159.1	101.5	203.5	67.4	185.5	199.7
L-Asparagine	35.39448362	158.083335	24.72695301	58.10285948	58.69120187	23.2163727	81.02657179	50.46487176	80.48358221	62.28172218	45.65482799	167.6253029	118.6030667	124.053796	85.08161359	71.55710765	23.55862708	24.18237339	80.53766192	71.25099437	14.3185344	76.54478959	70.43442379	39.60495796	73.39413852	40.50104726	73.2182211	28.98897318	55.80965252	43.86583166	47.19913329	39.10693359	29.22180116	74.60514657	28.61106942	41.9432407	28.8736289	39.14747105	30.63073201	70.12742833
Isoleucine	134.6	500.8	45.2	128.9	178.4	42.7	320.8	156.9	265.9	82.1	89.6	645.8	393	358.1	428.9	181.4	72	77.5	64.9	440.8	51	159.2	205.4	99	97.3	65	216.6	41.7	214.1	49.7	78.9	99.5	27	173.8	76.8	26.9	172.8	29.6	42.5	301
L-Fucose	252.3	289.3	150.4	155.8	212.8	166	314.6	173	246.5	167.9	183.4	606.9	306.4	351.2	347.7	105.2	137	108.3	172	328.4	227.7	203.5	140.2	142.4	208.6	161.6	271.6	133.2	155.3	134.6	81.7	162.6	76.2	230.3	190.6	123.6	93.8	167.9	196.1	323.2
L-Histidine	6630.4	39546.5	7394.8	15337.9	10107.8	10220.4	22437.2	16706.1	23095.5	17550.8	20463.5	8384.4	22615	20598.4	3418.4	22863.1	10291.9	5356.7	13721.3	23546.7	20994.3	20429.3	27317.7	13443.8	14679.5	22374.4	27240.9	19771.4	18884.9	14036.3	13813.3	17086.1	8126.5	18700.3	7942.4	11174.4	8008.9	5051.1	6808.9	309.9
L-Lysine	602.5	1001.4	356.8	423	641.1	283.6	953.7	804.3	806.5	559.3	688.6	1249.5	1008.3	968	757.6	785.9	575.1	581	696.3	742.5	668.7	546.1	675.4	461.8	645.5	569.8	847.7	612.9	724.1	583.1	442	404.1	258.4	536	374.9	317.1	159.1	237.7	226.9	287.2
L-Serine	98.10237308	84.41410476	88.81110372	74.34919786	91.6765793	98.15729642	98.11734455	77.12149936	59.56818056	63.83716478	84.05865467	317.332997	147.5806049	107.3220462	98.84700136	86.15824044	50.9815299	60.68507194	54.36816867	106.3708189	92.17831002	118.447603	115.3526731	129.4124733	116.9053089	140.2175419	137.9944067	60.40683388	73.37276516	87.83164109	103.9900126	119.3193551	73.98197615	175.7403291	115.6475697	77.03119526	101.2517137	59.30879026	135.7556069	253.6463218
L-Lactic acid	283	489.8	210.2	217.9	385	233.2	1735.8	310.5	332.5	369.4	406.6	426.8	337.7	463.6	650.4	330.4	202.8	241.6	624.9	517.7	243.3	306.8	272.3	400.8	375.3	244.5	535.9	235.1	2059.8	512.8	205.1	202.5	273.7	269.9	224.4	126.5	377.3	203.5	228.9	479.9
Aspartate	425.2	1557.7	369.8	600.2	290.3	402.8	624.7	691.9	509.4	598.1	766.1	7993.2	1099.6	1014.5	786	708.6	556	439	336.9	1016.8	643.4	618.4	695	320.1	614.3	442.1	534.9	398.2	533.6	284.9	234.4	249.5	234.8	681.2	340.8	321.6	340.1	208.7	411.6	692.9
L-Cystine	218.1	386.8	173.5	310.7	227	229.8	412	125.1	421	253.5	518.2	383.8	344.3	532.7	438.7	365.1	234.5	159.1	197.1	457.7	376.5	255.4	265	171	302.8	352	395.5	209.6	189.4	317.5	280	146.6	118.4	285.8	205.2	176	319.3	161.9	361.5	357.2
Methylmalonic acid	125.1	171.4	150.8	222	91	122.8	194.2	177.2	187.1	219.9	94.6	211.3	185.2	91.7	149.3	124.3	99.4	148.3	136.4	72	181.7	141.1	181.4	68.6	218.8	108.6	376.1	123.3	195.7	133.3	80.8	61.4	53.8	124.3	81.9	39.9	117.7	0	122.3	96.7
Phenylacetate	18.9	34.8	11.5	22.4	19.7	13.7	19.8	16.1	25.4	21.8	27.5	0	36.8	37.6	174.7	20.1	9.5	25.7	26.3	19.2	15.7	24.8	38	17.3	24.8	19.7	24.3	18.6	23.4	15.3	12.1	20	13.2	25.4	19.6	13.7	26.3	20.8	21.9	23.7
Myo-inositol	240.9	944.3	158.8	233	240.6	213.3	309.9	301.3	300.5	206	210.7	2108.1	1011.3	496.3	674.3	208.5	211.7	189.4	296.8	790.9	163.1	273.3	515.2	225	379.1	216.7	183.4	174	147.6	295.9	254.3	344.5	114.2	546.4	159.9	211.1	304.4	140.9	273.9	342.7
Pyruvic acid	298.3	541.5	137.3	129.4	282.7	126.8	824.4	169.8	376.7	380.5	227.1	617.7	368.3	491.6	553.7	182.9	134.5	333	349.6	958.4	177.2	379.6	240.5	387.1	184.2	163.8	221.4	168.9	390	193.4	351.8	697.2	213.5	439.1	316.3	383.2	1106.2	298.5	1197	2328.7
Sorbitol	185.8	1215.9	171.6	251.9	289.5	249.2	495.3	332.9	430.3	361.2	380.5	2172	986	708	576.9	392.7	223.1	259.8	692.4	871.7	194.7	485.3	617	172.3	439.4	276.7	407.7	238	514.2	307.4	237.2	244.2	140.3	349.1	187	163.8	230.4	140.5	308.1	545
Taurine	5582.5	12121.9	204.7	252.4	4019.7	176.8	8338.3	1023.5	3682.8	737.9	311.2	21926.1	4665.7	7444.8	5977.4	4822	67.3	1035.4	4325.8	4820.5	306.8	2747.7	1248.3	1730.7	1236.2	531	2760.9	189.8	1130.5	945.1	3723.7	11161.2	1044.2	10130.2	1895.2	1892.6	2947	301.8	226.6	14162.7
Succinate	2813.8	6703.4	1882	2871.9	3387.1	2445	5139.6	2827.5	4523.4	2754.6	3358.1	8701.8	5192.2	6172.8	4733.9	4735.8	3116.7	3136.7	5541.8	4755.4	3809.5	4707.3	4411.6	2703.8	4828.6	3906.6	4990.9	3997.5	3743.5	3692.8	1537.5	2091.5	2073.5	3515.4	2941	982	1313.3	1086.4	992.5	1808.4
Pyroglutamic acid	612.9	823.3	366.5	390.5	489.9	440	845.9	351.6	577.8	352.2	590	1488.3	677.8	925.3	792.4	649.9	375.9	491.4	565.5	505.4	421.8	336.3	594.2	465.7	532.5	519.1	576.5	426.9	440	341.7	206.1	339.5	203.7	643.6	434.4	278	416.9	240.6	429.1	1349.7
Sarcosine	222.5	663.2	164.3	282.6	346.9	257.4	718	295.4	283.2	351.6	378	699.4	816.2	713.1	1038.1	671.6	124	180.9	238	821.2	298.2	245.1	302.8	530.7	362.4	193.5	258.6	249.2	423.6	235.2	162.9	216.9	626.7	339.4	50.4	117.3	163.8	85.6	221.1	912.1
Urea	170516.3	578804.9	40738.1	84484.4	258043.7	49805.5	402223.8	101705.8	180982.5	117452.6	116432.7	812049	347816.5	444263.3	540830.8	257898	73583.7	112842.6	238832.1	445821.4	77765.5	141414	112247.8	132174.4	149119.1	83062.9	167493.5	81318.5	184331.9	142437.7	191402.4	234386.7	88507.4	360722.8	138736.7	110569.4	166001.4	51231.2	168782.9	353899.7
Uracil	25.1	398.7	184.2	210.1	238.2	199	0	278.7	253.2	157.2	61.9	544.1	316.1	218.7	327	202	191.8	153.5	297.8	243.2	121.4	12.7	307.2	122.6	152.3	169.9	220.9	161.8	107.1	142.9	53.5	0	40.2	57	83	140.7	116.6	90.9	164	618.9
3-Hydroxybutyric acid	291.4	513.6	232.8	352.8	344.4	216.8	407.7	538	418.5	346.5	374.9	743.1	401.8	424.4	536.7	346.2	335.7	296.9	198.1	369.5	314.4	397.5	319.3	299.9	272.8	213.2	394.3	242.3	302.1	251.1	174.2	170.4	118.4	303.2	146.6	236.3	130.8	342.7	135.2	184.8
3-Methylhistidine	808.6	2515.1	449	466.3	1033.2	358.2	1218.7	468.1	797	344.5	560.4	1250.4	453.8	1192.2	816.1	519.1	341.1	732.5	699.8	2003	677.7	426.3	0	624.8	363.2	409.5	256.1	470.9	404.7	608.7	354.9	571	327	1462.3	554.9	470.8	596.5	211.4	272.2	665.4
L-Arginine	273.5	867.8	213.4	532.4	390.5	184.6	650.4	300.5	588.7	250.6	351.4	1524.2	965.4	744.8	690.1	541.1	102.6	268.7	538.3	554.4	0	322	115.1	341.9	496.7	254.8	616.3	129	295.6	264.2	241.3	446.4	367.7	560.7	279	171.8	264.4	190.7	359.5	638.5
L-Cysteine	0	1616.1	964.5	1508.3	356	1004.1	820.5	676.1	978.5	1256.1	1344.6	889.5	1592.9	1095.3	883	511.3	824.2	626	691.3	1331.8	936.2	681.7	806.7	597.1	856.2	1091.2	596	410.3	757.4	690.4	485.5	659.6	437.3	1012.8	996	490.3	327.3	366.8	530.5	981.7
Gluconic acid	789.6	1111.6	300.9	367.3	714.9	315	1264.1	643.1	603.1	371.4	670.3	1568.8	1011.9	1318.1	1044	774.8	448.1	549.6	952.2	905.7	545.4	607.8	869.7	382.7	698.9	376.3	513.8	486.5	616.8	488.6	284.5	506.1	255	814.1	338.7	200.7	385.3	217.1	483.7	693.9
L-Glutamine	590.5	2231.7	0	705.3	709.6	420.4	1420.9	562.2	757.3	1150.7	663.2	1455.2	1366.9	1239.7	1049.1	548.2	301.7	215.2	884.7	0	444.3	590.5	345.7	0	509.4	174.3	601.9	46.8	678.5	73.1	348	561.6	227.8	499.9	0	275	390.3	50.2	289.7	669.6
L-Leucine	209.1	369.7	114.8	212.9	181.2	120.5	238.7	157.7	221.6	117.1	167.9	497.7	425.2	353	270.8	148.3	112	163	329.8	279	176.6	214.2	160.9	129.9	197	230.4	268.4	205.8	212.4	132.4	120.2	188.3	133.9	285	143	62.7	185.5	77.7	103.1	268.9
Malonate	120.8	1774.3	99	50.9	1275.8	40.5	1611.6	37.6	95.3	19	26.7	1423.9	1301	1492.8	1668.7	102.8	17.3	0	200.5	1469.4	41.2	38.4	0	7	58.4	24.9	25.8	52.7	197.7	46.2	771.1	913.9	626	1466.4	90.2	234	1285	0	1311.7	2016.6
Methionine	81.7	271.5	48.9	31.9	57.4	32.3	160	64.9	119	28.4	50.6	51.1	128.6	103.9	102.7	60	28.6	39.7	86.3	114	26.9	11.3	8.2	46.6	54.5	33.6	48.2	33.6	42.3	42.3	48.7	77.7	41.6	69.4	35.1	33.1	0	23.3	17.3	0
Hippuric acid	641.1	3029.3	940.3	1115.8	1460.6	654.3	1475.3	1437.5	1545.7	1291.4	1456.6	3522.2	1777.3	2305.8	1612.5	1677.8	1033.1	906.3	1365.9	1452.4	1063.7	1358.9	1406.3	855.8	1397.5	934	1388.2	1028.6	969.2	903.7	724	713.9	486.9	985.8	565.8	608.3	677.5	484.4	1001.7	1205.6
Isovaleric acid	231.5	249.8	99.2	152.2	187.6	136.4	271.4	305.3	305.8	135.8	139.7	321.6	206.2	204.8	196.4	212.8	146.2	184.9	228.9	358.4	161.5	165.9	273.3	160.9	216.6	184.9	178.6	210	152.2	146.9	71.9	76	73.7	227.1	96.7	51.6	146.2	51.7	113	258.2
Valine	53.4	98.2	40.8	68.5	55.1	13.2	134.2	61.1	78.4	59.3	31.6	52.2	0	54.9	121.6	35.4	48.8	56.5	48	73.7	49.9	58.1	68.2	38.5	54.1	32.5	76.8	30.3	0	46.4	27.4	35.5	28.6	43.8	22.9	28.2	38.4	19.7	27.7	18.2
Tryptophan	433.3	576.8	353.9	499.4	214.7	401.7	367.2	577	575	546.4	500.7	1261.3	385.3	487.7	498.3	671.1	326	502.2	289.1	381.5	393.5	687.8	647.7	260.2	547.5	370.7	508	385.1	326.8	295.2	218.7	207.2	381.4	176	345	192.4	177	289.6	195.9	432.5
Phosphorylcholine	21.2	0	62.1	114.1	28.1	111.1	55.9	35.1	3.1	55.9	46.4	11.9	37.3	23.3	40.5	49.7	45.4	25.7	35.7	41.3	41.3	89.2	7.3	11.7	35.7	50.8	0	0	31	24.8	22.2	33.6	37.9	26.3	19	24	15.6	6	9.6	0
Acetone	59.6	83.3	22.6	40.5	61.4	41.6	76	48.1	55	47.6	36.1	85.6	56.7	78.6	50.3	59.4	29.5	37.8	45.1	88.9	42.1	38.6	18.2	79.1	44.8	37.3	47.7	37.8	45.9	41.5	30.6	26.6	27.8	56.2	50.9	45.7	50	28.3	31.9	80
Caffeine	35	77.3	36.6	37.3	22.1	32.6	94.8	71.9	74	31.9	22.1	63.4	59.1	49.8	55.4	39.7	26.9	33.2	31.8	74.3	31.5	32.8	24.6	64.8	33.3	29	30.2	22	27.8	20.9	37.6	35.1	23.4	59.1	22.4	19.4	23.3	15.9	14.2	20.6
Methanol	1266.3	1337.7	1353	150.8	2678.2	2780.2	2051.5	493	1092.8	1639.4	3142.1	418.1	2046.9	2072.7	628.1	2096.8	3028.3	1155.3	2049.2	680.9	1419.7	1660.6	1034.6	782.2	1407.8	1017.8	2706.9	2728	3156.8	1065.3	1467.4	2266	2226.3	2130.8	1621.4	1514.3	1179.1	3507.5	2213	446.1
Propylene glycol	6.9	22.9	6.5	8.2	9.4	6	16.2	11.3	8.1	7.3	10.3	10.4	15.9	6	15.7	7	6.6	10.8	14.5	15	8.7	7.4	12	6.5	7.5	6.6	11.2	8.9	10.3	7.7	7.4	8.2	6.6	10.7	8.1	5.4	7.9	5.3	9.7	15.6
5-Aminopentanoate	574.2	692.2	250.5	295.9	612.1	214.6	819.9	524.9	616.3	390.5	415	869.5	672	809	605.4	467.6	324.9	414	502.9	732.5	439.8	381.5	533.1	443.7	500.7	385.2	512	405.9	483.8	442.9	224.4	290.7	216	438.7	344.9	145.5	380.5	129	316.5	427.3
Dimethyl sulfone	367.1	800.6	316.4	301	367.2	185.8	400.1	324.6	429.6	233.2	370.4	987.4	317.9	523.5	348.9	332.6	283.7	181	439.7	348.3	213.2	350.6	312.5	211.2	299.2	458.4	456.7	194.2	262.4	229.5	133.2	183.9	145.4	253	181.6	207.9	176.2	182.4	134.1	434.6
p-Cresol sulfate	32.8	87.9	16	30.5	40.6	21.1	66.9	50.9	42.1	56.4	41.9	58.4	57.2	106.1	76.6	50.1	20.2	49.5	49.1	96.4	31.9	43.8	64.5	47	43.7	33.7	36.3	44.1	51.6	35.6	40	51.5	28.1	55.9	42.5	34	29.9	19.8	37.6	82
1-Methylnicotinamide	40.1	62.4	32.3	32.3	23.1	24.2	34.5	20.9	10.4	44.9	3.7	86.6	22	48.2	36.2	5.3	3.6	20.4	47.7	18.6	20.5	25	24.1	2	13.7	5.5	21.6	7.6	10.9	5.5	8.8	6.5	4.6	16.7	3.1	3.1	2.1	0.8	1.7	7.6
2-Hydroxyisovalerate	17.4	62.8	20.2	28.2	32.9	17.5	65	23.7	53.3	21.7	19.1	74.2	61.4	56.5	52.6	35.6	15	17.1	38.2	74.1	24.9	37.8	37.8	13.3	37.1	35.9	43.6	27.9	48.3	29.3	31.9	51	29.2	57.4	35.2	31.5	53.3	28.9	43.5	87.9
2-Hydroxyvalerate	396.5	595.4	231.9	328.2	451.5	232.7	622.4	512.1	596.8	281.5	307.4	547.2	436.7	465.1	447.8	429.3	327.3	342.7	564.5	549.1	360.7	388.4	429.7	357.7	461.7	374.4	389.3	337.8	378.5	328.1	122.1	164.8	202.8	381.2	187.5	95.1	164.1	82.5	180.6	190.6
3-Aminoisobutyrate	852.2	1852.9	259.1	191	344.5	225.8	152.3	396.5	337	212.3	359.8	805.2	416.3	414.3	562.1	474.8	323.2	218	279.6	419.9	549.4	1075	341.7	72.1	329.2	288.9	1317.9	148.2	978.3	218.1	246.7	572.8	1158.6	326.2	172.5	1314.9	543.3	105.2	111	127
3-Hydroxyisovalerate	16.7	21.9	16.8	14.7	19.8	14.5	22.7	22.7	29	12.9	14.1	63	47.4	37.1	42.5	19.6	9.1	58.6	23	116	71.2	32	17.4	28.5	18.2	18.5	17	22.4	27.5	24.7	37.3	52.3	18	41.9	15.7	69.7	31.7	20.6	63.1	75.9
3-Indoxylsulfate	112.7	91.7	197.1	314	209.7	140.5	52.3	47.7	72.7	76.2	89	235.9	65.6	95.4	150.2	126.4	44.6	92.5	45.9	339.2	84.1	236.8	54.6	27.6	268.9	136.5	107.5	54.7	134.6	60.2	136.8	35.8	115.8	47.3	78	85.5	47.8	106.8	82.9	237
4-Aminobutyrate	129.5	223.5	92.8	130.8	121.6	86.9	99	150.4	136.2	67.6	238	271.9	204	170.1	181.4	130.7	98.7	88.7	195.1	189.4	203.6	113.6	145.5	136	102.7	213.7	163.1	121.8	114.5	98.3	96.3	88.3	68.1	135.4	58.4	40.7	60	38.7	47.1	145
Acetamide	42.8	41.6	41.2	42.5	53	34.9	44.3	49.7	16.6	41.6	43.5	98	88.2	93.5	59.4	62.8	39.9	32.8	56.3	82.9	33.7	44.6	49.7	62.3	60	31.8	69.5	20.1	62.8	34.4	25.6	29.6	27.4	27.7	24.7	13.8	16.8	72.2	24.3	44.6
Acetate	269	755.5	235.8	518.1	259.3	276.7	540.6	259.9	587	331	409.3	931.1	828.8	657.4	566.6	482.4	240.3	291.2	644.7	594.6	340.3	413.8	405.9	300.2	442.2	354.6	553.5	473.4	729	438.2	249.3	418.4	497.4	327.3	281	199.1	254.6	272.2	388.4	400.5
Acetoacetate	53.4	211.4	51.8	117.9	86.1	72.2	181.3	60.3	50.6	80.8	57.3	285.6	194.1	140.7	459.9	149.4	45.8	53	98.9	202.3	73.2	84.9	99.1	76.4	104	95.7	96.2	51.6	72.6	76.6	49.8	81.1	18	125	45.4	53.9	60.2	29	63.8	171
Adenine	13.9	48.1	6.5	35	11.5	10.2	58.5	21.2	40.7	43.8	35.2	71.4	14.2	15.4	179.6	39.3	7.8	16.4	34.4	18.8	24.1	33.6	24.5	16.2	16.4	14.6	26.7	22.3	32.8	7.4	17.1	10	9.8	4.8	9	29.8	18.6	7.2	8.5	20.8
Adenosine	15.2	17	12.6	13.9	20.3	20.1	25.2	14.8	16.2	10.7	13.5	36	13.7	16.8	20.9	9.2	9.7	9.8	11.3	18.6	12.2	13.7	14.1	7.8	11.8	14.8	16.5	11.6	14.3	8.4	13.7	15.7	5	25.8	11.8	14.4	14.9	9	14.5	42.1
Adipate	34.9	180.7	26.2	19.1	71.5	17.1	42.7	35.1	101.2	49.9	54.8	40.9	108.3	36.8	114.7	20.9	33.1	27.9	64.5	124.3	42.9	23.3	9.9	25.2	40.1	44	61.5	41.8	58.7	44.3	18.3	52.6	18.7	35.8	57.9	27.3	102.3	39.8	18.4	68.8
ADP	26	42.8	5.3	9.9	29.9	11.9	34.8	11	23.4	22.6	6.9	48.2	34.4	32.3	33.1	28.4	3.4	9.1	21.5	30.5	11.4	4.8	8.7	18.3	6.3	8.5	10.3	5.6	20.4	16.4	16.8	21.3	16.1	33	18.1	18.4	6.5	4.2	8.7	15.3
AMP	2.4	9.3	4.3	5.2	5.5	1.8	9.3	7.4	7.4	4.2	8.1	17.4	7.6	9.2	9.3	9.9	4.5	4.8	9.2	7.5	6.1	5.4	6.2	3.3	5.6	4.1	8.8	4.8	7.7	6.3	3.1	4	4.2	4.1	4.9	1.4	3.1	4.6	5.5	6.6
Anserine	163.6	126.3	138.9	180.7	118.4	67.6	91.5	188.6	144.3	76.5	127.4	448.9	180.4	265.5	217.3	185.4	87.2	102.4	242.2	147.8	110.2	142.9	145.4	49.6	139.8	163.8	68.4	80.6	122.9	73.6	74	189.1	61.1	246	61.4	49.4	43.2	16.9	54.4	88
ATP	16.3	34.2	8.5	7	32.8	12.6	21.8	5.8	24	10	19	51.7	35.4	24.4	43	23.4	9.7	11	11.9	19.8	10.9	20.8	10.8	15.4	9.4	19.2	8.3	4.7	28.2	30	15.4	11	6.2	10.6	19.5	5.3	13.2	14.3	13.9	33.7
Butyrate	178.6	440.3	139.6	184.7	191.8	141.8	384.9	205.3	209.6	159.6	167.6	465.2	284.4	337.7	306.1	218.7	127.4	176	227.3	380.1	180	221.2	251.9	160.6	200.7	215.6	258.7	187.1	271.3	166.9	183.5	251.7	165	325.1	212.3	174.7	264.6	148	288	556.3
Cadaverine	79	117.4	45.9	51.1	46.2	62.2	109.6	66.5	158.7	59.4	138.8	77.2	53.1	83.5	113	56.3	100.5	130.7	42.4	60.9	93.2	30.9	22.1	35.9	54.9	90.2	135.9	40.5	19.6	45.7	71.6	51.9	36.7	78.3	49.4	32.3	69.5	33	24.4	30.4
Carnitine	67.4	26.2	177.8	93.1	60.1	50.4	163.8	54.4	84.8	86.7	125	26.5	144.4	188.8	143.6	136.6	82	74.2	98.7	113.6	79.8	184.9	107.7	35.4	92.9	128.5	80.3	69.9	95.4	74.4	74.8	111.7	82.1	150.8	82.7	34.6	19.4	15.1	23.6	62.9
Choline	38.3	159.3	49.8	78.1	56.3	37.2	101.3	61.2	83.8	60.2	49.7	185.8	95.2	111.6	90.1	69.8	39	51.3	76	92.2	46.1	56.4	59.7	173.9	61.4	43	57.3	37.3	39.9	30.1	24.9	34.7	24	52.6	23.6	15.6	17.6	11.6	21.1	38
cis-Aconitate	1562.5	1919.3	1452.7	1427.7	1078	1310.9	2252.7	1457.9	1652.9	1152	1502.4	2968.7	1758.4	2502.3	2015.5	1359.5	1161.1	1441.9	1783.7	1662.6	1511.8	1421.9	1368.1	1639.9	1548.1	1413.3	1781.3	1301.8	1324.3	1171.3	976.9	1289.1	953	1901.3	1156.3	1031.6	1544.2	1245.3	1533.3	2176.5
Citrate	23144.6	41952.7	21925.1	19229.3	23398.8	19304.9	27448.6	19536	25623.5	14486.5	21149.9	50450.4	23227.8	33969.3	26861.3	21506.6	13345.3	15228.5	204788.5	10723.9	13191.3	22851.9	21359.3	15503.4	8398.7	20150.4	25917.8	19346.4	20934.3	16097.5	16283	16168.5	9753.8	27273.4	18191.2	18333.2	14324.2	11647.4	19871.7	36188.8
Creatinine	1175.8	5321.2	945.1	898.7	1012.4	807.7	2081.2	1280.2	1063.8	858.4	1306.3	5600.8	1673.6	1232.2	2202	1186.1	770.7	812.4	1466.4	2500.8	1014.9	963.6	667.4	706.3	944.2	1165.6	449.5	938	1266.5	1033.9	882.1	1947.1	690.1	1988.4	934	744.9	1057.9	558.7	816.1	1653.9
Cytosine	33.6	26.4	31.8	39.5	36.3	51.2	52.6	36.9	33.2	33.8	28	32.8	34.1	49.7	45.7	45.4	49.4	36.9	35.9	101	35.8	28	33	25.9	37.3	33.7	28.8	31.7	24.8	37.2	19.3	21.4	38.2	26	55.3	18	42.5	32.1	30.8	40.4
Dimethylamine	628.5	2317.5	699.7	980.6	1042.1	592.2	1589	1653.2	1462.5	1021.3	1285.3	3550.4	1808.1	2293.7	1824.8	1755	1185.2	998.9	1659.3	1909.2	1135.8	1416.5	1262.7	467.3	1240.6	679.4	858.5	754.3	906	818.7	409.9	439.2	491.3	553.2	356.9	1430.7	1236.8	251.3	434.2	3094.4
Ethanolamine	365.1	544.6	143.8	137.8	179.7	240.4	146.6	55.3	407.4	198.7	291.7	307.9	448.6	453	425.8	202.6	188.1	233.7	305.3	302.2	89.6	193.5	77.3	258.8	208.5	339.7	147.1	159.1	298.9	112.2	148.9	321.2	244.6	491.8	186.4	79.8	80.4	47.9	73.3	432.5
Formate	72.7	566.8	130.4	172.4	172.5	115.6	242.3	151.9	333.6	224.3	173.4	915.8	428	501.6	329.8	190.5	131.5	137.9	453	294.3	126.5	218.2	215.9	153.6	291.7	166	199.4	226.3	276.8	237.3	204.9	258.8	172.6	275.9	174.9	252.3	166.6	327.7	693.5	258.4
Glucose	94.3	489.7	107.4	189.8	75.5	97.8	184.6	104.9	261.8	159.4	180.1	679.1	373.8	529.7	368.5	224	212.5	181.8	44.1	711.3	138.9	221.9	193.9	51.1	277.9	182.7	246.1	165.9	216.3	37	186.2	63.3	152.4	147.4	134.7	180.2	211.3	142.9	274.9	374.1
Glucuronate	63.8	290.8	71.9	146.4	111	56.8	165	151.4	148.1	147.3	125.4	355.7	315.6	288	304.4	184.7	83.6	106	160.1	196.9	90.8	111	149.1	92.3	161.1	124.6	185.7	117.4	141.9	138.1	92.6	92.1	57.4	84.2	87.4	61.5	159.2	84.5	154.9	257.6
Glutarate	44.7	186	51.9	103.5	138.1	60	79	143.4	182.6	156	48.9	297.6	216.5	159.1	207.6	102.3	88	98.4	188.3	254.5	78.4	57	92.6	160.8	159.2	65.4	184.1	102.8	161.5	127	35.4	81.2	80.2	133	81.1	52.5	141.3	66.3	99.9	152.1
Guanosine	44.8	28.9	13.4	12.4	11.8	15.9	22.7	12.6	32	16.5	14.7	56.6	45.7	32.5	35.5	86.9	11.6	10.8	80	24.8	14.4	14.2	11.8	37.9	25.6	10.3	20.7	14.5	71.8	22.3	68.4	22.7	23.1	28	59.8	39.7	52.2	15.5	66	24.3
Histamine	48.4	108.4	59.3	91.2	47.9	90	49.7	41	87.6	57.9	35.5	79	115	86.2	238	73	19.9	109.7	85.7	42.1	86.3	81.1	67.1	65.1	53.5	116.1	131	111	29.9	33	51.7	35.3	16.9	47.6	40.7	125	37.7	36.5	50.4	35.6
Imidazole	87917.4	93591.2	92243.4	93083.6	69953.2	87198.6	87747.1	85771.6	91490.1	84314.2	90253.5	104591	87161.8	59686.1	85948.7	96620.2	85517.7	84113.3	67712	79150.5	101930	89534.8	85158.1	80033.2	91799	87579.9	93527.6	90325.4	80644.6	69188.5	96655	90452.2	104596.7	90781	82066.2	90063.8	92814.8	84656	91260.1	98260.8
Indole-3-lactate	62.3	144.2	58.1	54.5	69.1	25.9	140.3	56	78.3	97	22.2	138.4	111.5	91.4	132.8	130.4	15.2	74.6	78.1	124.2	58	146.5	93.7	105	175.2	141.6	103.3	58.3	61.9	111.6	81.7	82.4	150.4	102	36.1	35.9	95.8	179	82.6	106.2
Inosine	7.7	7.2	5.1	11.9	45.7	16.6	24.2	13.2	24.6	11	10.1	38.2	24.5	39.7	30.9	7.1	13.2	11.7	14	25.9	5.5	10.8	7.9	16.8	19.4	9.3	11.9	13	20.2	10.2	3.2	7.1	15.6	24.8	14.6	7.7	19.9	9.6	31.1	54.9
Isobutyrate	80.4	178.8	60.6	74.9	75.4	59.4	151.4	78	90	68.8	73.8	185.5	114.6	134.5	124.7	82.7	54	71.3	97.3	141.2	74.5	91.3	100.9	58.3	85.8	72.2	111.8	82.2	109.2	73.5	77.6	104.6	68.9	115.8	87.5	66.5	114.8	60.5	107.5	205.9
Isocitrate	354.4	2060.5	375.3	185.6	943.2	161.6	762.8	331.1	527.9	445.6	759.6	1126	563.1	1490.4	1653.6	566.8	416.1	211.5	422.9	387.5	411.3	364.2	270.2	555.3	414.1	228.7	1155.1	108.6	237.4	397.6	853.8	585.9	270.3	1548.8	695.1	129	894	397.5	585.9	685.7
Mandelate	62	283.7	22.6	29.8	45.7	40.1	30.9	38.8	54.2	22.3	83.4	107.1	45.3	38.9	93	174	55.4	35.1	53.3	51.3	37	97.6	58.2	26.7	34	44	63.5	59.4	74.3	40.9	95.3	87	19.3	37.7	32.5	36	59.7	48	47.7	36.7
Mannitol	82.8	320.3	97.4	128.7	53	80.7	59.2	111	93.7	55.6	65.8	551.8	213.9	279.1	248.9	241.4	143.4	93.6	126.6	122.9	94.9	100.7	103.1	101.8	85.1	64.1	91.3	126.1	95.8	110.7	119.1	144.9	119.3	163.7	78	137.7	128.6	94.9	112.8	244.5
Methylguanidine	20	352.3	62.5	101.8	113.1	39.5	162.2	115.4	151.3	128.2	102.1	299.7	221.3	267	160	185.5	88.7	97.2	143.6	182.1	64	151.2	152.1	84.5	156	142	185.8	95	119.8	106.5	91	89.4	50.4	134.6	78.6	73	87.6	63.4	93	129.5
Methylmalonate	35.2	80.2	23.7	36	46.6	15.1	61.5	26.5	52.3	33	26.9	86.4	49.4	70.3	56.1	49.8	17.8	27	37.6	87.3	28.3	47.4	34.6	21.9	36.8	50.4	53.1	19	40	26.6	18.5	22.9	26.7	37.8	46.1	41.2	25.4	24.8	24.5	89.1
Methylsuccinate	61.1	134.7	47.8	40.7	56.5	182.5	153.6	74.3	56.5	47	51	164.5	68.6	81.6	92.1	47.8	35.5	43.2	75.6	90.5	47.8	76.7	44.9	65	48.8	42	88.5	45.5	162.9	55.1	78.5	111.2	57.9	73.9	58.5	64.7	176.9	118.3	194.8	330.4
N,N-Dimethylglycine	93.2	394.2	57.3	98.2	77.1	57.3	277.2	118.1	194.9	129	98.6	394.6	250.3	268.3	234.1	152.9	68.1	82.4	214.1	227.9	80.7	110.2	73.5	111.3	107.2	68.6	84.2	53.6	104.3	85	74.1	83.6	55.1	70	61.9	54.4	43.6	38.7	30.4	54
O-Acetylcarnitine	23.2	45	14.3	28.9	32.6	13.4	50	22.4	37.6	34.4	43.1	130.2	48.1	58.3	49.2	38.7	27.1	22.9	53.8	54.8	25.2	37.7	32.7	16	35.1	26.3	29.7	25.3	35.6	23.2	20.9	30.2	15.4	35.5	22.6	15.9	22.5	10.4	19.5	35.2
Pyridoxine	11	117.2	25	30.5	46.3	16	9.5	23.6	24.2	26.7	10	143.9	44.4	69.5	87.7	21.6	25.4	28.1	25.7	31.7	31.1	27.5	28	23	14.3	31.6	34.6	27	20.8	26.3	12.5	19.1	11	15.1	17.3	13.2	14.3	6.6	20.6	25.5
Pyruvate	257.1	506.4	117.9	155.7	350.8	98.7	621.3	157.7	278.7	320.7	172	208.5	260.4	416.9	489.2	192	103.6	271.8	258.9	798	133.2	310.3	212.6	294.6	174.3	164.6	225.8	144.9	318.4	186.9	275.2	520.3	187.1	363.5	291.2	354.7	885.5	230.2	991.7	2124.1
Thymine	78.1	78.2	33.2	41.3	70.5	36.7	69.8	56.3	71.2	38.1	43.3	65.6	52.3	55.8	61.9	46.2	36.5	54.3	45.1	74.2	37.1	54.6	57.7	36.4	54.6	37.4	70	42.6	63.2	46.5	16.4	43.2	20.3	48.9	48.5	18.5	32.1	23.1	22	47
trans-Aconitate	243.4	1457.5	210.5	403.3	267.7	141.4	727.7	242.9	579.2	423.2	345.4	1982	831.1	1033.5	679.7	730.9	308.4	188.6	651.5	645	259.4	361.2	201.9	227.6	448.3	453.5	450.9	165.3	440.8	322	402.5	431.9	155.2	584.9	186.7	264.3	186.5	115.6	97.6	401.5
Trigonelline	170.2	722.8	203.1	289.6	237.1	130.7	446.6	231.6	336.2	308.5	282.9	1034.9	559.6	657.6	510.1	451.1	243.4	183.8	406	411.8	260.5	316.6	225.6	210.8	322	287	326.7	211.5	252.1	261.3	268.7	249.7	132.6	355.5	160	150.7	93.4	99.8	77.7	248.6
Trimethylamine	65.9	127.2	160.2	223.2	288	125.5	111.9	102.1	84.9	61.2	273.9	245	148.7	406.9	103.8	95.5	61.2	222.9	19.4	62.5	55.9	65.8	110.1	111	54.5	10.9	14.2	56.6	97.3	15.1	3.6	4.9	4.7	106	5.2	5.6	43	22.6	6.6	12.3
Trimethylamine N-oxide	616.6	2322.3	885	927.8	1162.6	692.4	1456.3	993.7	1524.9	1186.4	1480.4	3608.4	1760	2244.9	1514.3	2046.8	1315.8	1027.8	1818.2	1523.5	1821.4	2070.8	2231.8	2098.3	2099.9	3829	5527.1	5237.9	3988	4950.4	3177.3	2693.1	2479.6	3180.6	2001.4	2017.2	1230.1	1165.7	1073.2	2484.8
Tyramine	203.1	773.3	207	276.7	322.8	146.1	510.6	390.4	388.3	166.4	234.4	505.5	497.1	594.1	524.2	451	226.6	241.7	301.9	479.3	249.3	280	212.9	473	272	275	366.1	240	363.3	203.9	651.3	669.5	308.6	695.1	427.6	420.1	394.7	277.2	459.3	1064.7
Urocanate	23.6	61.8	21.7	23	31.9	12.8	37.5	20.9	23	35.9	29.3	79.6	45.6	48.8	59.2	39.5	20.9	22.2	29.8	35.7	26.5	28.1	21.7	35.3	54.6	29.1	29.6	21.9	29.5	38.5	45.1	44.7	32	115.7	33.1	55.9	62	27.8	89.7	87.5
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID	KEGG ID
Creatine	586	C00300
Ethanol	702	C00469
Glycolate	757	C03547
D-Glucose	5739	C00031
Glycine	750	C00037
Guanidoacetate	763	C00581
Glycerol	753	C00116
Fumaric acid	444972	C00122
D-Galactose	6036	C00124
L-Glutamic acid	33032	C00025
Hypoxanthine	135398638	C00262
Tyrosine	6057	C00082
L-Phenylalanine	 6140  	C00079
L-Alanine	5950	C00041
Methylamine	6329	C00218
L-Threonine	6288	C00188
L-Asparagine	6267	C00152
Isoleucine	6306	C00407
L-Fucose	17106	C01019
L-Histidine	6274	C00135
L-Lysine	5962	C00047
L-Serine	5951	C00065
L-Lactic acid	107689  	C00186
Aspartate	5960	C00049
L-Cystine	67678	C00491
Methylmalonic acid	487	C02170
Phenylacetate	4409936
Myo-inositol	892
Pyruvic acid	1060  	C00022
Sorbitol	5780	C00794
Taurine	1123	C00245
Succinate	1110	C00042
Pyroglutamic acid	7405	C01879
Sarcosine	1088	C00213
Urea	1176	C00086
Uracil	1174	C00106
3-Hydroxybutyric acid	441
3-Methylhistidine	64969	C01152
L-Arginine	6322	C00062
L-Cysteine	5862	C00097
Gluconic acid	10690	C00257
L-Glutamine	5961	C00064
L-Leucine	6106	C00123
Malonate	867	C02028
Methionine	6137	C00073
Hippuric acid	464	C01586
Isovaleric acid	10430	C08262
Valine	6287	C00183
Tryptophan	6305	C00078
Phosphorylcholine	135437
Acetone	180	C00207
Caffeine	2519	C07481
Methanol	887	C00132
Propylene glycol	1030	C00583
5-Aminopentanoate	138	C00431
Dimethyl sulfone	6213	C11142
p-Cresol sulfate	4615423
1-Methylnicotinamide	457	C02918
2-Hydroxyisovalerate	99823
2-Hydroxyvalerate	98009
3-Aminoisobutyrate	64956	C05145
3-Hydroxyisovalerate	69362	C20827
3-Indoxylsulfate	10258
4-Aminobutyrate	119	C00334
Acetamide	178	C06244
Acetate	176	C00033
Acetoacetate	96	C00164
Adenine	190	C00147
Adenosine	60961	C00212
Adipate	196	C06104
ADP	6022	C00008
AMP	6083	C00020
Anserine	112072	C01262
ATP	5957	C00002
Butyrate	264	C00246
Cadaverine	273	C01672
Carnitine	288
Choline	305	C00114
cis-Aconitate	643757	C00417
Citrate	311	C00158
Creatinine	588	C00791
Cytosine	597	C00380
Dimethylamine	674	C00543
Ethanolamine	700	C00189
Formate	284	C00058
Glucose	5793	C00031
Glucuronate	94715	C00191
Glutarate	743	C00489
Guanosine	135398635	C00387
Histamine	774	C00388
Imidazole	795	C01589
Indole-3-lactate	92904	C02043
Inosine	135398641	C00294
Isobutyrate	6590	C02632
Isocitrate	1198	C00311
Mandelate	1292
Mannitol	6251	C00392
Methylguanidine	10111	C02294
Methylmalonate	487	C02170
Methylsuccinate	10349
N,N-Dimethylglycine	673	C01026
O-Acetylcarnitine	7045767
Pyridoxine	1054	C00314
Pyruvate	1060  	C00022
Thymine	1135	C00178
trans-Aconitate	444212	C00417
Trigonelline	5570	C01004
Trimethylamine	1146	C00565
Trimethylamine N-oxide	1145	C01104
Tyramine	5610	C00483
Urocanate	736715	C00785
METABOLITES_END
#END