#METABOLOMICS WORKBENCH michaelsa93_20160411_120055 DATATRACK_ID:579 STUDY_ID:ST000383 ANALYSIS_ID:AN000618 PROJECT_ID:PR000300
VERSION             	1
CREATED_ON             	April 22, 2016, 9:58 am
#PROJECT
PR:PROJECT_TITLE                 	Plasma Metabolomic Profiles Reflective of Glucose Homeostasis in Non-Diabetic
PR:PROJECT_TITLE                 	and Type 2 Diabetic Obese African-American Women
PR:PROJECT_SUMMARY               	Insulin resistance progressing to type 2 diabetes mellitus (T2DM) is marked by a
PR:PROJECT_SUMMARY               	broad perturbation of macronutrient intermediary metabolism. Understanding the
PR:PROJECT_SUMMARY               	biochemical networks that underlie metabolic homeostasis and how they associate
PR:PROJECT_SUMMARY               	with insulin action will help unravel diabetes etiology and should foster
PR:PROJECT_SUMMARY               	discovery of new biomarkers of disease risk and severity. We examined
PR:PROJECT_SUMMARY               	differences in plasma concentrations of >350 metabolites in fasted obese T2DM
PR:PROJECT_SUMMARY               	vs. obese non-diabetic African-American women, and utilized principal components
PR:PROJECT_SUMMARY               	analysis to identify 158 metabolite components that strongly correlated with
PR:PROJECT_SUMMARY               	fasting HbA1c over a broad range of the latter (r?=??0.631; p<0.0001). In
PR:PROJECT_SUMMARY               	addition to many unidentified small molecules, specific metabolites that were
PR:PROJECT_SUMMARY               	increased significantly in T2DM subjects included certain amino acids and their
PR:PROJECT_SUMMARY               	derivatives (i.e., leucine, 2-ketoisocaproate, valine, cystine, histidine),
PR:PROJECT_SUMMARY               	2-hydroxybutanoate, long-chain fatty acids, and carbohydrate derivatives.
PR:PROJECT_SUMMARY               	Leucine and valine concentrations rose with increasing HbA1c, and significantly
PR:PROJECT_SUMMARY               	correlated with plasma acetylcarnitine concentrations. It is hypothesized that
PR:PROJECT_SUMMARY               	this reflects a close link between abnormalities in glucose homeostasis, amino
PR:PROJECT_SUMMARY               	acid catabolism, and efficiency of fuel combustion in the tricarboxylic acid
PR:PROJECT_SUMMARY               	(TCA) cycle. It is speculated that a mechanism for potential TCA cycle
PR:PROJECT_SUMMARY               	inefficiency concurrent with insulin resistance is “anaplerotic stress”
PR:PROJECT_SUMMARY               	emanating from reduced amino acid-derived carbon flux to TCA cycle
PR:PROJECT_SUMMARY               	intermediates, which if coupled to perturbation in cataplerosis would lead to
PR:PROJECT_SUMMARY               	net reduction in TCA cycle capacity relative to fuel delivery.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	NIH U24DK097154
PR:PUBLICATIONS                  	Plasma Metabolomic Profiles Reflective of Glucose Homeostasis in Non-Diabetic
PR:PUBLICATIONS                  	and Type 2 Diabetic Obese African-American Women
#STUDY
ST:STUDY_TITLE                   	Plasma Metabolomic Profiles Reflective of Glucose Homeostasis in Non-Diabetic
ST:STUDY_TITLE                   	and Type 2 Diabetic Obese African-American Women
ST:STUDY_SUMMARY                 	Insulin resistance progressing to type 2 diabetes mellitus (T2DM) is marked by a
ST:STUDY_SUMMARY                 	broad perturbation of macronutrient intermediary metabolism. Understanding the
ST:STUDY_SUMMARY                 	biochemical networks that underlie metabolic homeostasis and how they associate
ST:STUDY_SUMMARY                 	with insulin action will help unravel diabetes etiology and should foster
ST:STUDY_SUMMARY                 	discovery of new biomarkers of disease risk and severity. We examined
ST:STUDY_SUMMARY                 	differences in plasma concentrations of >350 metabolites in fasted obese T2DM
ST:STUDY_SUMMARY                 	vs. obese non-diabetic African-American women, and utilized principal components
ST:STUDY_SUMMARY                 	analysis to identify 158 metabolite components that strongly correlated with
ST:STUDY_SUMMARY                 	fasting HbA1c over a broad range of the latter (r?=??0.631; p<0.0001). In
ST:STUDY_SUMMARY                 	addition to many unidentified small molecules, specific metabolites that were
ST:STUDY_SUMMARY                 	increased significantly in T2DM subjects included certain amino acids and their
ST:STUDY_SUMMARY                 	derivatives (i.e., leucine, 2-ketoisocaproate, valine, cystine, histidine),
ST:STUDY_SUMMARY                 	2-hydroxybutanoate, long-chain fatty acids, and carbohydrate derivatives.
ST:STUDY_SUMMARY                 	Leucine and valine concentrations rose with increasing HbA1c, and significantly
ST:STUDY_SUMMARY                 	correlated with plasma acetylcarnitine concentrations. It is hypothesized that
ST:STUDY_SUMMARY                 	this reflects a close link between abnormalities in glucose homeostasis, amino
ST:STUDY_SUMMARY                 	acid catabolism, and efficiency of fuel combustion in the tricarboxylic acid
ST:STUDY_SUMMARY                 	(TCA) cycle. It is speculated that a mechanism for potential TCA cycle
ST:STUDY_SUMMARY                 	inefficiency concurrent with insulin resistance is “anaplerotic stress”
ST:STUDY_SUMMARY                 	emanating from reduced amino acid-derived carbon flux to TCA cycle
ST:STUDY_SUMMARY                 	intermediates, which if coupled to perturbation in cataplerosis would lead to
ST:STUDY_SUMMARY                 	net reduction in TCA cycle capacity relative to fuel delivery.
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
ST:ADDRESS                       	CA 95616
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
ST:STUDY_COMMENTS                	G/g and g/a are polymorphisms in the promoter region of the UCP3 gene that leads
ST:STUDY_COMMENTS                	to the gene being enhanced and an increased chance of obesity in those with this
ST:STUDY_COMMENTS                	polymorphism.
ST:PUBLICATIONS                  	Plasma Metabolomic Profiles Reflective of Glucose Homeostasis in Non-Diabetic
ST:PUBLICATIONS                  	and Type 2 Diabetic Obese African-American Women
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENOTYPE_STRAIN               	g/g vs. g/a
SU:AGE_OR_AGE_RANGE              	19.3 - 87.1
SU:HUMAN_RACE                    	African American
SU:HUMAN_ETHNICITY               	African American
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	889378	090309bsesa82_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889382	090309bsesa108_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889386	090309bsesa83_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889390	090309bsesa85_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889394	090309bsesa70_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889398	090309bsesa86_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889403	090309bsesa68_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889407	090309bsesa110_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889411	090309bsesa66_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889415	090309bsesa89_2	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889419	090309bsesa69_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889423	090309bsesa109_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889428	090309bsesa105_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889432	090309bsesa107_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889436	090309bsesa111_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889440	090309bsesa71_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889444	090309bsesa57_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889448	090309bsesa81_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889453	090309bsesa74_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889457	090309bsesa91_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889461	090309bsesa103_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889465	090309bsesa76_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889469	090309bsesa93_2	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889473	090309bsesa102_1	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889478	090309bsesa72_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889482	090309bsesa112_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889486	090309bsesa97_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889490	090309bsesa73_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889494	090309bsesa90_2	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889498	090309bsesa63_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889502	090309bsesa94_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889506	090309bsesa87_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889510	090309bsesa62_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889514	090309bsesa79_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889518	090309bsesa80_2	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889522	090309bsesa58_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889526	090309bsesa104_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889530	090309bsesa101_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889534	090309bsesa64_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889538	090309bsesa84_1	Health Status:diabetic | UCP-3 Polymorphism:g/g	
SUBJECT_SAMPLE_FACTORS           	889542	090309bsesa65_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889546	090309bsesa77_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889550	090309bsesa60_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889554	090309bsesa96_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889558	090309bsesa99_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889562	090309bsesa106_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889566	090309bsesa59_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889570	090309bsesa67_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889574	090309bsesa95_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889578	090309bsesa100_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889582	090309bsesa61_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889586	090309bsesa88_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889590	090309bsesa98_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889594	090309bsesa75_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889598	090309bsesa92_2	Health Status:diabetic | UCP-3 Polymorphism:g/a	
SUBJECT_SAMPLE_FACTORS           	889602	090309bsesa78_1	Health Status:diabetic | UCP-3 Polymorphism:g/a	
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was collected by arm venipuncture between ?08:00–09:00 into EDTA-treated
CO:COLLECTION_SUMMARY            	collection tubes after an overnight fast (no food or drink since 20:00 the night
CO:COLLECTION_SUMMARY            	before). Plasma was frozen at ?20°C for 1–7 days before transport to ?80°C
CO:COLLECTION_SUMMARY            	freezers for longer-term storage.
CO:COLLECTION_PROTOCOL_FILENAME  	Plasma_Metabolomic_Profiles_of_Type_2_Diabetic_Obese_Women.pdf
CO:SAMPLE_TYPE                   	Blood
CO:COLLECTION_METHOD             	Venipuncture
CO:BLOOD_SERUM_OR_PLASMA         	Plasma
#TREATMENT
TR:TREATMENT_SUMMARY             	Volunteers were asked to avoid unusual activity and intentional exercise in the
TR:TREATMENT_SUMMARY             	3 days leading up to the study, and were instructed to continue to eat their
TR:TREATMENT_SUMMARY             	habitual diet without unusual deviations. Patients with T2DM did not take doses
TR:TREATMENT_SUMMARY             	of oral agents on the evening before and on the morning of study. Patients
TR:TREATMENT_SUMMARY             	treated with insulin could take regular or rapid acting insulin at dinner the
TR:TREATMENT_SUMMARY             	night before the study but were instructed to withhold any intermediate- or
TR:TREATMENT_SUMMARY             	long-acting insulin on the evening before, and to avoid insulin injections on
TR:TREATMENT_SUMMARY             	the morning of the study.
TR:TREATMENT_PROTOCOL_FILENAME   	Plasma_Metabolomic_Profiles_of_Type_2_Diabetic_Obese_Women.pdf
TR:HUMAN_FASTING                 	12-13 hours
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2.
SP:SAMPLEPREP_SUMMARY            	Gently rotate or aspirate the blood samples for about 10s to obtain a
SP:SAMPLEPREP_SUMMARY            	homogenised sample. 3. Aliquot 30?l of plasma sample to a 1.0 mL extraction
SP:SAMPLEPREP_SUMMARY            	solution. The extraction solution has to be prechilled using the ThermoElectron
SP:SAMPLEPREP_SUMMARY            	Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s
SP:SAMPLEPREP_SUMMARY            	and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If
SP:SAMPLEPREP_SUMMARY            	you are using more than one sample, keep the rest of the sample on ice (chilled
SP:SAMPLEPREP_SUMMARY            	at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf
SP:SAMPLEPREP_SUMMARY            	using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450?L portions of the
SP:SAMPLEPREP_SUMMARY            	supernatant. One for analysis and one for a backup sample. Store the backup
SP:SAMPLEPREP_SUMMARY            	aliquot in -20°C freezer. 7. Evaporate one 450?L aliquots of the sample in the
SP:SAMPLEPREP_SUMMARY            	Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried
SP:SAMPLEPREP_SUMMARY            	aliquot is then re-suspended with 450 ?L 50% acetonitrile (degassed as given
SP:SAMPLEPREP_SUMMARY            	above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf
SP:SAMPLEPREP_SUMMARY            	5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the
SP:SAMPLEPREP_SUMMARY            	supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12.
SP:SAMPLEPREP_SUMMARY            	Submit to derivatization.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	PR_SP_SOP_blood-GCTOF-11082012.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Restek Corporation Rtx-5Sil MS
CH:FLOW_RATE                     	1 ml/min
CH:COLUMN_TEMPERATURE            	50-330C
CH:METHODS_FILENAME              	GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
CH:COLUMN_PRESSURE               	7.7 PSI
CH:INJECTION_TEMPERATURE         	50 C ramped to 2580 C by 12C/s
CH:SAMPLE_INJECTION              	0.5 uL
CH:OVEN_TEMPERATURE              	50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min
CH:TRANSFERLINE_TEMPERATURE      	230C
CH:WASHING_BUFFER                	Ethyl Acetate
CH:SAMPLE_LOOP_SIZE              	30 m length x 0.25 mm internal diameter
CH:RANDOMIZATION_ORDER           	Excel generated
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus IV TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250 C
MS:IONIZATION_ENERGY             	70 eV
MS:MASS_ACCURACY                 	Nominal
MS:SOURCE_TEMPERATURE            	250 C
MS:SCAN_RANGE_MOVERZ             	85-500 Da
MS:SCANNING_CYCLE                	17 Hz
MS:SCANNING_RANGE                	85-500 Da
MS:SKIMMER_VOLTAGE               	1850 V
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
Samples	090309bsesa82_1	090309bsesa108_1	090309bsesa83_1	090309bsesa85_1	090309bsesa70_1	090309bsesa86_1	090309bsesa68_1	090309bsesa110_1	090309bsesa66_1	090309bsesa89_2	090309bsesa69_1	090309bsesa109_1	090309bsesa105_1	090309bsesa107_1	090309bsesa111_1	090309bsesa71_1	090309bsesa57_1	090309bsesa81_1	090309bsesa74_1	090309bsesa91_1	090309bsesa103_1	090309bsesa76_1	090309bsesa93_2	090309bsesa102_1	090309bsesa72_1	090309bsesa112_1	090309bsesa97_1	090309bsesa73_1	090309bsesa90_2	090309bsesa63_1	090309bsesa94_1	090309bsesa87_1	090309bsesa62_1	090309bsesa79_1	090309bsesa80_2	090309bsesa58_1	090309bsesa104_1	090309bsesa101_1	090309bsesa64_1	090309bsesa84_1	090309bsesa65_1	090309bsesa77_1	090309bsesa60_1	090309bsesa96_1	090309bsesa99_1	090309bsesa106_1	090309bsesa59_1	090309bsesa67_1	090309bsesa95_1	090309bsesa100_1	090309bsesa61_1	090309bsesa88_1	090309bsesa98_1	090309bsesa75_1	090309bsesa92_2	090309bsesa78_1
Factors	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	Health Status:non-diabetic | UCP-3 Polymorphism:g/g	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	Health Status:non-diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/g	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a	Health Status:diabetic | UCP-3 Polymorphism:g/a
xylose	4956	4925	5338	4935	4501	4688	4020	7262	4788	5304	2528	5817	4680	4353	4729	3345	3812	3935	3002	4189	6987	3996	4763	4866	7033	7246	5539	6165	5819	7660	6441	6994	4959	5468	7585	4233	5664	5199	3818	5641	3967	4635	3903	4049	5535	10619	5933	4121	7139	5322	5343	6156	6817	5881	6821	2413
valine	609022	340080	357663	414224	464009	430513	304001	328559	517456	281575	333208	306123	158946	339271	318633	430856	422647	521560	196105	365049	143982	396308	342023	227095	350496	242784	293813	409415	272863	487914	299921	328604	555962	380238	258966	683494	331843	216263	424682	324166	543246	400430	555441	388063	550819	225592	456314	407241	474688	327000	527806	210464	270751	369605	375341	255947
uridine	1153	832	617	797	1111	880	1798	546	2136	1027	1754	845	870	865	1086	938	628	946	774	677	855	1205	690	666	1425	796	928	1172	1018	1190	999	1214	1312	793	1914	727	1045	896	1623	971	1493	1339	1035	809	1000	970	1215	1135	983	813	1074	830	1289	834	1586	641
uric acid	109989	117281	120497	74974	160254	134241	56087	124442	130733	141909	153135	63715	130168	167839	145014	198088	170179	166226	53446	266879	44890	64819	168302	106074	190391	179160	65836	179765	139859	98607	119435	94139	144362	153907	52304	180532	174489	161342	152180	141825	166434	205015	176542	36064	192927	118226	279503	179694	154183	171628	198835	102851	209293	234470	156221	61351
urea	663698	569848	659779	745955	695389	735761	830191	578738	686350	676176	1265815	669804	629647	725140	683185	971902	1283249	746095	666048	873335	802333	898450	672432	194913	916948	728587	169115	704033	702259	571354	695905	699811	410431	619520	1128876	815878	121900	173743	603072	675753	607425	2578890	832308	597060	743533	663615	323632	1033750	789830	759023	630461	490186	165326	772036	324768	444691
tyrosine	138358	181405	217624	154009	201650	166120	147153	117495	194113	210101	154228	125425	179881	228509	223131	158072	202604	269123	122797	305374	108843	199458	186466	155217	104758	181972	193308	172436	142617	197337	132784	172052	143656	226082	127808	233151	164134	126998	196811	187764	195817	158574	132521	147010	105907	168766	192824	175114	128510	171096	237048	147741	135190	236057	215069	101815
tryptophan	151130	128476	203393	186768	160550	161660	188807	119343	216129	194416	108322	143125	157475	181519	183012	177553	204587	172169	99709	185241	104844	203794	141552	164659	161612	171792	146976	180634	128903	168377	109656	110472	185852	163844	121941	212410	145599	103093	197845	119555	243372	158311	123381	148952	131554	125985	196866	172298	112793	68977	254651	120317	118712	214933	145485	83785
tocopherol gamma	10592	7324	5827	11181	12544	14904	9924	7733	10196	12591	7080	6978	6307	15051	7281	14511	10729	2283	4808	10264	5453	1531	7184	7213	3319	12265	6519	9398	6973	9833	7292	3833	10358	9007	5947	3732	9620	14072	10695	7656	14630	12754	12338	8912	22669	6599	30309	2202	12342	6603	10215	2887	13877	9867	6127	6223
tocopherol beta NIST	664	912	1073	780	1285	1236	1362	1044	847	733	862	1111	975	1414	945	1510	417	892	1051	1469	1380	914	875	1029	829	1338	533	546	525	1335	879	1095	1569	634	4993	975	1144	1417	1056	971	1332	931	1003	605	1066	833	1985	925	1215	1081	665	523	880	436	1291	781
tocopherol alpha	29783	11066	12992	26836	10778	19278	26013	16011	18940	16322	17747	11414	15575	25450	15225	36574	17293	67541	5257	14590	7836	19163	18509	20303	30177	13286	18825	21343	17415	16151	13081	21622	19598	24011	13984	34030	23300	24056	22133	16543	18948	21287	22930	10392	25633	13836	12973	34888	16429	15022	30330	8384	11479	22557	13741	17478
threonine	75236	79931	116866	88051	77677	85051	85983	59462	128186	98128	82027	67714	115562	126200	92407	79073	141422	91673	90760	118054	58939	126666	74442	111882	91334	50171	123565	102103	78184	168964	113779	101215	113245	131536	80032	128157	76554	59272	88108	97585	116571	103404	124305	192853	63564	83437	118572	152014	75216	82966	117610	59998	59279	114256	134026	81033
threonic acid	3367	2102	3790	4626	4870	1254	10140	3257	9551	6062	4891	8079	4563	3127	11307	4673	13156	4496	3407	3445	6338	6153	3576	7137	4253	1409	4391	3247	8015	2577	2451	10225	3685	3922	4593	3601	2986	12020	3429	9766	6569	3618	3424	13804	1879	5555	3612	5445	3392	2976	8493	6682	3178	4700	9025	4757
taurine	5779	3678	5676	8266	6958	5275	6450	2285	3179	2843	5527	2462	1407	3088	3034	8605	7155	8869	2494	2872	2133	5754	2835	2457	2874	971	3149	3702	3184	7531	2130	6835	5536	5271	1062	4302	4716	7434	4491	13292	5993	7508	4016	9196	6013	1675	8049	8923	4188	6573	7394	2467	4009	32865	4316	5231
sucrose	564	1016	551	574	1201	706	565	1130	844	552	2273	457	392	540	1193	4893	590	1227	416	576	498	496	700	927	17821	3375	344	862	254	948	319	576	434	1911	1259	290	443	428	418	2834	1621	395	497	1428	493	5515	8452	1992	788	4593	130	607	632	419	777	273
succinic acid	3619	6086	3356	2137	3306	5010	4944	3975	2373	9350	3318	8609	7666	6489	5220	6070	5293	3188	3439	3715	11353	5935	6290	4628	3596	5252	5992	2732	8958	3406	2941	3364	3209	4867	16342	2331	5705	3164	3394	5299	2687	4267	2494	2691	3900	8557	2672	4551	4175	5690	5062	1765	3994	5116	11984	2317
stearic acid	887025	819253	701233	527959	796903	735799	910891	827836	820456	712951	720656	452012	614540	700227	630608	636750	632187	500123	505369	774704	465160	522011	454482	741680	641255	557505	476302	816586	534238	732262	749310	1001432	745307	708293	649759	660865	506723	620735	751336	965176	841537	750450	609607	513138	995860	1276793	645215	604254	728648	564548	742820	736508	564864	693588	716815	561406
shikimic acid	2002	1519	8159	2247	4821	1940	3118	4054	6664	3306	4861	3065	1576	1091	8515	23265	3642	1621	7452	2110	3477	3367	1324	2210	115244	1444	1494	2333	2654	3207	9375	1699	2954	1726	25223	2823	1118	2249	2270	1918	5658	2281	2423	1617	1264	30850	1945	2408	1676	1485	2022	2562	1036	1876	10484	1368
serine	115324	103758	123073	111862	154424	108704	143886	88406	144154	95802	84899	86508	74459	71737	141970	121311	128963	90514	52892	94044	51725	93104	68256	100478	75960	54678	72403	133535	68348	135680	114211	98455	196150	88828	83650	122582	94690	58730	108621	111567	167175	162860	150346	140835	113438	150880	112528	101540	121639	81600	109660	46313	63207	115177	118060	95663
pyrophosphate	12538	7926	14686	14580	18657	11641	15755	7076	19135	9849	14565	9098	11074	11617	12167	16768	20401	15856	10371	12130	10008	17005	10543	12703	11848	9262	11446	11895	8266	16428	9085	15522	18433	12107	6391	17963	8319	10935	17630	11776	18625	13157	15295	10145	11161	8708	20409	15200	10042	10038	17332	9273	10411	15479	12350	8412
pyrazine 2,5-dihydroxy NIST	741	719	624	707	753	633	918	591	705	781	684	863	711	861	898	774	902	787	537	1327	884	848	771	819	558	808	922	787	845	600	1122	803	754	888	1412	466	728	832	659	627	786	628	689	885	639	1306	826	633	1120	836	625	679	907	710	1170	409
putrescine	1951	1778	2693	2405	2910	3693	4661	7971	1661	13241	3513	3741	3426	25300	2589	16475	3149	1535	1392	2655	4359	1905	2565	3338	22888	2834	1918	2745	2443	1996	2443	1727	2219	6244	3021	1581	2296	2836	1617	2610	1639	4687	1132	2170	2295	7862	1652	9941	4750	4863	1445	2496	2369	2476	7844	1503
pseudo uridine	3489	4688	6075	4891	11120	6754	6518	4175	6538	5581	10079	6328	6137	7966	8250	9811	12193	8346	3916	9032	4843	8862	7570	8895	7068	8145	5239	6988	6187	5658	5269	5406	7680	8054	3676	9324	5813	12385	8604	11290	7250	9682	6326	6612	8044	6731	8224	7731	12694	9163	7115	4855	11080	11252	12423	3236
proline	188930	142379	167400	84441	246505	188634	163323	31572	200702	105096	112797	94050	28514	107186	124497	188053	246372	239812	75433	67796	32763	177320	91077	77110	130743	46983	119507	188239	38103	147348	61417	129164	354339	131621	71362	295384	106099	72967	314320	134475	245094	285841	243231	194323	236967	52755	250227	100172	266360	106579	222635	73737	76248	150758	118325	101565
phosphoric acid	1345570	1280358	1282996	1195604	1418598	932026	1526226	1517675	1678079	845343	1188852	1517666	1235905	1516426	1918632	1439923	1778597	1354866	681454	1298067	1032305	1210845	1149909	1017589	1504954	1653359	949434	1513446	1225470	1822006	1289047	1086871	1952693	1237709	1111172	1435691	1121260	1263918	1492908	1110188	1508501	997340	1579010	1293878	1399508	1300029	2196027	1579013	1526028	1058861	1693561	970753	1284665	1527808	1406740	706133
phosphoethanolamine	951	1807	2845	1277	988	795	2353	2192	1971	2056	2081	2966	916	1850	2088	1788	1826	2088	1345	1093	1017	1766	2185	1979	2301	1647	1531	2166	1929	2021	3707	2908	2222	1422	4935	2259	2891	4137	1880	2894	477	1146	1419	2402	2397	2276	1513	2122	1158	2078	2509	3794	2629	3209	2859	671
phenylalanine	57541	46816	76377	66660	75682	72561	70627	48512	83315	53459	49877	56469	43636	56180	62099	56733	84993	66380	30423	93016	31768	67263	56596	42701	57460	44492	59379	81992	48253	79910	58979	60160	70952	59781	42498	90508	51526	42066	75982	67370	74555	69113	68685	58591	68863	53006	75915	67094	68478	56678	92414	49535	44998	85053	67640	35618
pelargonic acid	56480	53293	79222	71867	46369	70875	62857	80942	79213	69869	57891	119153	78489	56454	54892	76821	75692	64458	47036	94636	109518	73341	60928	63979	65445	65234	38272	75627	36781	85077	60635	90007	70247	56486	172462	58199	55942	36065	52069	62462	59694	52466	44199	91374	56411	72998	40578	66055	108853	68422	66108	67960	39819	64764	98802	57849
palmitoleic acid	3088	6068	12923	6988	19575	17725	11123	9287	15560	10714	9093	5793	3395	6676	20935	2622	7632	7505	2888	6030	3993	5569	6131	2050	8853	5482	15653	13110	7510	2466	11125	13609	19507	14441	10409	4819	6233	21272	9134	25275	10235	2277	10424	11729	30060	29892	8776	9577	11907	5439	8650	9061	7222	6254	3901	18375
palmitic acid butyl ester NIST	1246	720	1416	1189		1161		902		2487		1548	361	686	725			1070		1331	510		3626	625		564	1042		1172		444	1606			4229		1454	1555		1489				964	881	4037			766	1328		1133	1023		955	
palmitic acid	133613	80436	93949	66626	97407	104838	103987	102297	114275	100836	77624	52128	62429	76900	119175	72227	80112	69414	52741	91022	52412	72969	64757	88061	89948	66296	77351	112587	71326	86514	103602	100557	129257	117214	114443	70513	62155	148817	92685	147857	103388	94383	90114	82559	150800	296727	85104	71458	99279	54165	98307	61125	60632	85187	85222	103518
oxalic acid	2378972	3312600	1748379	2471741	766511	2132060	1294192	3346389	816292	2544358	2096778	3391977	3622606	2703475	2120131	1851259	298037	2192441	1957796	1944131	4774864	2537716	2580635	4057769	1785556	2744028	3710379	1152413	3859089	927264	2994474	1210342	355822	2225267	2341905	403561	3560695	2742708	1028277	1877473	1305177	607468	466164	2146024	1347893	2628972	422223	1320148	629837	3190636	631197	3084443	3053218	1528233	1461842	5703268
ornithine	8756	5053	9236	3762	11425	3849	3213	3009	20540	3222	4731	7478	3542	2695	9500	9390	16531	4302	2622	5894	2639	4193	4427	2531	2560	3002	4283	7231	3788	6856	5368	5863	11975	6568	9798	19132	3040	1888	7979	5345	18959	13732	11711	11314	7663	2382	20357	2337	17298	2971	11543	3135	1908	2330	7555	5425
oleic acid	45798	8347	21017	10125	28310	36779	27108	22995	32356	16960	11013	9128	3879	8591	18253	6982	11575	11911	4236	9206	6721	7829	8861	8002	13846	5764	29547	29140	11869	18164	25438	22819	51487	32660	18548	4683	11286	66262	16038	52130	24480	27983	23555	23246	52247	22317	11833	18113	25268	7147	15048	14109	12549	8513	13380	44349
N-methylalanine	54229	35280	32592	33908	37742	61995	53023	49399	105418	108996	18583	46603	58669	58477	47614	45103	28751	60015	25226	61214	45680	32273	106577	52675	39452	90461	58195	48564	2843	64769	40271	65277	84490	47111	120201	60610	40836	69316	40931	51483	52437	42162	110752	46430	80484	45126	58708	41095	41027	32872	81215	29744	34504	48761	157060	37355
myristic acid	6537	5369	7144	4494	7976	6677	6636	6099	7744	7408	5898	4206	4326	5220	12762	5624	5504	4885	4160	6441	4455	5327	4183	4815	9350	4605	4644	7619	4948	7367	6056	6513	7199	7152	11159	5401	3618	6939	7751	10022	7412	6542	5650	5634	8299	21566	7258	5233	6022	3776	6925	4065	4536	5291	5761	5738
monopalmitin-1-glyceride	4127	1705	2522	2573	2728	1630	882	1904	3791	2403	3923	1259	1182	1579	9959	1584	1774	2158	800	1367	1571	1627	6199	1697	1806	1517	1821	2597	917	1455	1230	2322	3295	2424	2402	1834	1013	5708	1597	1694	1614	1897	1126	1130	1879	3971	3702	1529	2436	2903	1646	871	2437	1954	1459	2824
methionine	15764	13991	22211	20167	25329	20285	20614	6869	24770		17589	14332	9346	17823	17741	21078	21557	16361	9986	23814	7906	18712		13790	20774		19640	25343		20894	17734	17552	20357	18626	17973	26701	13505	11574	17688	23065	25551	25620	21979	21976	15393	15306	21634	16238	18780	16201	24688	11303	9516	19438		15411
mannitol	24818	17474	2285	19274	1539	3224	34225	16139	22597	2228	5666	16244	12739	13170	11184	14131	10967	96441	6780	14016	7946	10274	16423	10623	19016	18665	19625	3211	17766	1525	467	22793	9452	18592	11982	12738	19498	3906	15656	18573	23129	19860	2987	798	29478	15763	15577	1981	196186	3263	15486	2307	2811	8113	21017	1172
maltose	3577	3641	1449	2202	397	813	9025	392	3243	1622	1372	747	815	1362	1382	576	1335	951	864	1154	844	848	1758	1077	3214	2170	1889	2041	2986	3433	2256	791	5170	486	2293	2215	628	1687	1110	869	1211	650	2315	1525	7094	617	1975	2170	792	1554	3548	7074	1505	34350	694	442
lysine	158517	138098	200128	157829	154675	117322	103743	113785	145045	192127	140322	183420	227819	192937	207994	156193	75292	170670	100304	198735	126609	213330	187310	188070	192624	120696	180313	171896	151882	100846	141186	168326	87069	159014	28412	52757	139198	173713	81868	141857	141982	177167	85506	166453	163570	118362	58206	138333	160979	133079	98501	124218	133676	166165	252939	102511
linoleic acid	14366	3151	7071	5170	7138	11695	10274	6224	10529	9483	4464	3834	4725	5712	8368	7784	7293	6277	3799	6747	8451	6186	6183	7916	5340	4478	7390	11530	5239	6878	8681	11609	16087	11698	9157	3922	5355	19695	7715	20464	13475	9816	7845	10067	14247	8463	9986	6429	6925	2969	7895	4338	6197	6329	5327	15302
lignoceric acid	4915	3486	3771	4996	4356	3122	3152	3538	4684	5921	3983	3820	3554	3889	4181	4288	5455	4596	2935	4703	3867	3627	3136	3079	4672	3507	2249	2870	3741	3825	3554	3821	3975	3424	16350	3303	3045	2686	4454	2982	4349	3722	3752	3577	3238	38247	4735	3141	4551	3900	3287	2799	3179	4274	5110	1909
levoglucosan	1177	3120	1538	1418	4605	1737	2574	1126	1316	2947	1332	1883	1904	3125	1623	2685	2564	2222	2098	2710	1707	3543	710	573	2527	1838	2116	1227	2140	1705	1451	1536	1591	1914	3377	7180	1170	9986	1417	2360	4163	1868	1990	1534	1352	2216	1440	1510	6513	2832	1507	1909	2103	1284	1679	756
leucine	267344	149971	156139	158508	224349	219692	143757	120336	260037	105783	123432	110472	39651	121051	129767	145780	130254	201854	55212	117565	49367	138230	135821	58694	121286	53821	120941	170255	92089	194231	145872	139053	268641	137157	89590	252160	1	84620	167605	181103	264554	215108	268628	158259	303462	86416	163112	120274	249840	110392	208583	87702	78460	120675	165806	129863
lauric acid	9311	11033	10717	6919	13638	12062	13019	16306	10430	19785	8952	10509	10387	10278	42482	11187	14192	8419	10349	13672	13208	11081	13062	9410	18689	13338	7543	13898	14687	14145	11990	12368	11683	9584	31746	10761	7654	7680	13282	12930	11385	9504	10479	9494	10690	29619	19837	9502	10804	7146	12743	9754	7131	9154	16465	6814
lathosterol NIST	536	647	724	637	659	493	498	360	603		415	504	503	773	462	715	838	718	526	684	492	709		511	944		526	602		867	330	668	730	1525	2162	673	522	603	778	448	568	358	866	276	352	249	945	500	501	682	665	623	378	643		436
lactic acid	289492	304819	332726	261582	463090	216811	330681	261987	318292	347101	511564	292212	385561	277671	487491	390945	812279	474265	4651903	222273	407280	278575	175707	420364	533053	6866	390517	527829	249577	370509	276063	455669	107023	289105	441838	542092	314946	432529	450158	456316	250783	150087	384526	373893	314620	321462	494476	314622	285796	188177	314110	512399	541006	451998	296210	253868
kynurenine	585	603	1070	863	1169	720	481	475	1039	721	839	1290	446	474	751	597	1801	732	330	1525	292	924	782	694	750	1008	548	953	718	496	462	582	906	1190	1288	1620	924	662	787	1048	1204	1125	1006	638	765	671	735	780	1132	418	1154	900	902	1788	1514	225
isothreonic acid	6214	5222	5070	5598	8210	5238	5668	5024	4985	5349	7251	4790	4705	5022	6987	7242	7931	7459	3684	6404	4671	8734	4368	7201	6106	6556	5101	6919	5538	5427	4878	6316	6034	5704	4163	7920	5872	7046	6385	7981	7163	5295	6664	5616	7741	4658	5685	7036	7902	6489	8829	6113	6574	7961	7719	3741
isonicotinic acid	1877	1002	1887	1671	1624	1123	1575	1010	1214	3757	1125	952	647	1403	1092	6859	3645	1899	1049	2624	753	1445	1210	728	6908	868	915	1468	1804	1818	1589	3300	1601	2439	6952	2361	698	658	1040	1498	1639	4708	1687	1158	693	6170	2569	3117	1461	778	2018	2158	785	1213	1816	2186
isoleucine	183259	193274	148279	160055	181097	154512	92464	222162	149764	90807	148766	183227	175012	202368	182996	107661	100336	171550	80396	104096	238763	108931	84838	166230	103485	47193	174906	126595	75796	135519	186543	141252	184059	136973	242703	142155	191007	168587	130330	157044	183167	133188	181338	156036	182164	82032	95351	111347	187206	164550	122420	60427	173657	114657	113139	73396
inulobiose 2	1898	1347	2086	1358	3878	1670	2013	1111	1523	1727	2280	1115	709	1130	1257	1375	1825	1039	603	1179	589	789	785	823	1171	1476	1170	1089	1249	1651	748	1240	2021	1846	1193	1246	1360	1157	1296	1184	1406	1163	1879	1699	2793	1075	1375	1124	2769	1344	1178	1212	2563	1065	1211	692
inositol myo-	21296	23357	31941	25372	36109	29911	31736	26777	34653	25534	55830	34450	28703	43991	35824	42258	49497	61927	19693	36016	24861	56426	41718	45896	34377	31664	35052	34076	38958	32760	23110	48980	35999	42949	25675	42276	40046	34402	55365	52476	52007	43826	43784	33811	48989	29793	40730	34976	62413	39768	44501	25195	52132	71403	69247	19668
indole-3-lactate	1335	2198	3032	1432	1885	4398	2215	1593	3127	2402	2139	2448	2143	3430	3271	2162	2737	3281	1597	3089	1981	4071	2221	3459	4645	2122	2885	2337	2698	2000	1737	1244	1628	1905	1703	3545	2517	2045	1927	1698	3241	2431	1797	3321	2134	2327	7440	2287	2038	1095	7025	1568	3624	3859	2536	981
indole-3-acetate	1320	2356	6755	8722	2045	1175	11143	3090	7444	4393	2898	1761	3976	5590	3439	3755	3724	4402	3413	9363	1876	6383	3111	4094	3113	5523	2160	2554	8780	3115	2860	4628	4242	1147	4309	10978	4022	2109	3877	5185	4545	4410	10688	3846	3649	3713	5810	7110	15428	3365	3468	1419	2627	2027	5539	1660
histidine	66113	53771	60934	83652	55388	53159	58838	35226	74013	60566	48994	57321	48714	54386	46712	49987	39378	50897	31599	44788	27735	48317	50533	46586	44793	54465	49208	55154	58060	67771	60412	44248	56008	55203	32176	60543	53855	45624	66684	47331	84527	54268	54503	49043	60711	31972	43651	66046	55188	44581	54120	62944	46713	38553	109825	27054
heptadecanoic acid	19566	15079	16491	12668	16024	20417	19827	17166	18357	18129	12710	11395	10799	11471	14369	11419	14061	11174	8294	13594	9105	12823	9994	12458	14265	12787	12748	19151	11912	16535	16420	19118	22193	18129	17594	14651	13055	23432	17858	22540	15136	16099	20439	13069	22754	80302	13133	15359	17584	11098	16286	13544	16110	13996	15779	16876
glycolic acid	4985	6679	8308	8183	9113	7097	7747	8569	11697	11912	7740	9516	8277	7849	8559	9036	15902	7204	5164	8207	8537	9457	4780	13968	8925	12221	10980	8478	7267	9529	8961	7259	11144	5374	45097	9025	8904	7350	6057	6748	9975	5594	8149	5541	7633	54695	10072	9150	4142	11385	12466	5677	5615	11143	12479	5300
glycine	144856	283016	293464	247133	240060	271282	214453	184472	80583	395775	182648	258671	416415	321004	303031	206838	88085	222930	124783	451198	384925	416168	391666	585848	141965	365998	279191	228665	243431	163640	298449	210389	88952	205284	55339	59428	271208	337960	120805	499128	229039	323457	107646	356288	210238	375472	63622	208153	306956	359995	85168	169106	235519	362565	453627	147190
glycerol-beta-phosphate	501	480	579	690	734	871	804	510	687	873	574	648	1842	657	788	1038	795	984	589	428	656	925	604	1316	574	827	577	853	712	808	802	801	393	572	2402	584	603	743	705	705	586	573	765	1176	386	1247	1020	1142	730	519	733	428	549	1409	1022	512
glycerol-alpha-phosphate	7523	10030	9910	13085	10524	16084	19799	12086	10233	14132	14827	14402	24055	18636	18979	29880	38721	22118	11096	22288	14471	25958	22535	38305	14343	26434	10709	24462	12262	15468	13212	16997	17599	15830	16182	19008	18476	30037	17076	15262	16602	13351	17506	23041	15179	12335	31953	20619	17874	12889	28315	7889	10408	38645	8610	17518
glycerol	115056	94926	145275	122214	179571	162882	125543	148721	143484	138344	146912	111365	115342	96314	250753	136396	259490	162380	96367	179769	118678	184147	98515	128207	158020	107664	163637	168923	123173	104810	117612	129287	184004	155125	484496	86047	85855	325359	169343	229476	179365	120433	128722	151191	222916	120653	139072	92812	143178	113785	178065	77841	130294	143904	98957	137003
glyceric acid	18703	15148	18639	27622	17596	12600	23920	19551	24468	24205	16762	20195	16578	21560	24227	40866	32717	30612	14822	19698	23289	37371	24190	22067	36996	15027	16777	26006	26845	20266	10502	25477	16785	29837	20106	22450	20840	21569	25366	27859	23997	16434	27342	28943	14548	17543	28506	32238	17215	20695	45806	25610	15123	35063	23906	14654
glutamine	427845	434370	526432	527817	426207	466491	411290	278159	668103	574704	567611	558159	631907	479048	515658	577008	645328	507707	429345	506633	364209	586841	608555	637199	454033	605794	472935	636142	518831	659477	462234	401561	505768	675249	301967	709252	511751	481907	702563	587839	521383	607425	570122	545305	365523	316842	458136	691534	421123	518349	602916	328976	461067	382853	930854	357184
glutamic acid	50761	31735	61440	41363	52430	24523	31311	27472	24098	22557	61646	23568	42257	36829	33252	82738	40159	53643	17835	25373	22682	24303	17420	18677	45621	45713	38787	42115	34680	50306	14511	29354	41297	38976	20674	44542	25679	31046	30105	30294	51744	41639	28982	22436	38835	28963	34366	50367	20184	27531	37460	54323	38937	72275	26040	14471
glucuronic acid	2586	1451	1821	1775	4412	1481	2633	1004	2765	1194	7773	1707	1300	1584	1375	1753	2805	2218	947	1708	1017	1977	2022	1912	2035	2576	1861	1530	2910	3384	1365	2467	2593	2867	1965	2405	2213	9106	2303	2963	2624	2345	2089	6696	2636	2193	2215	5318	2880	5566	1407	1711	3996	2608	3797	1048
glucose	1227718	1435819	1745880	1765961	2204497	1652178	2022011	1370661	1946425	1576607	1487404	1386558	913741	1201267	1014609	1198312	1756284	1168748	698138	1317001	635854	849265	1186350	750819	1453912	1604567	1402404	1548713	1427382	2080706	1461862	2652298	2152955	1502785	2071663	1762717	1539402	1460008	1716844	1383706	1704912	1507669	1851648	1565260	768967	1200680	1916713	1827356	1761139	1510052	1913687	2746732	1643233	1318799	1517477	974850
gluconic acid	5186	4605	8519	3696	8854	5081	9049	4404	7046	4336	4406	4437	2363	1493	2702	2845	3671	2376	1336	3126	1410	3468	2863	3191	4238	4756	3780	5624	3904	5325	4822	5435	7000	4024	4338	4519	4191	4846	4978	4852	5003	5538	6273	6668	7726	4412	4896	5483	9165	4586	3948	4070	5663	4216	5990	3077
fumaric acid	2436	2025	2687	2901	3549	3165	2977	2533	3536	9693	2778	2594	3404	2885	3056	3875	3311	2846	3426	3695	3765	4822	3754	3180	4142	3189	2759	3961	5448	3218	3026	1986	3745	2643	9747	2517	2807	2756	3214	2982	3268	2086	2732	2965	2208	7070	3391	2245	3309	2563	3024	2009	2302	4231	5551	1604
fructose	392774	465333	529658	470991	572347	692781	801704	494023	492035	529599	410134	393062	210083	256882	169690	261775	473544	234929	131175	416623	106726	193376	410758	195074	474261	651054	432271	572137	359718	644208	464651	561018	769540	499379	303342	454758	589449	486345	462320	494916	315842	508478	657036	689762	594368	344714	525656	686024	715465	478558	621399	405608	476679	451003	284971	354618
ethanolamine	383703	446341	546797	516263	509847	496566	283908	430198	186713	466103	276559	500903	534078	526092	560164	323237	137333	518674	337486	609933	579771	659885	461703	509108	345064	519821	412573	421986	438718	243087	444148	399102	156489	366649	107491	89917	498800	501297	182894	439967	215578	384018	144831	460900	434912	384198	135543	333157	544143	493944	212292	373902	494571	432814	522188	277785
erythritol	3349	8570	4052	2173	6321	4047	3811	2925	2614	4032	4588	2279	1962	3220	4960	4054	5381	4830	1881	3014	2111	3650	4252	4022	3258	2824	2506	3682	3030	2538	4950	2894	4668	3550	3210	4609	3462	4934	4871	4272	4060	3844	4541	3426	7039	2661	3845	3320	6428	5482	3080	641	5355	5078	1265	1299
cystine	35220	27455	41804	25898	55905	60094	35543	19046	41601	32652	39613	42573	37228	16413	23390	35391	56809	37434	14750	31898	11983	31639	36540	32931	34536	34290	25496	38592	36480	48953	32198	18154	59962	37952	20688	45838	37757	37624	49190	40520	47571	47872	47978	42854	50686	14991	41092	40788	53796	39183	42293	2686	41322	50139	38130	19008
cysteine-glycine	1595	949	921	943	3127	709	2499	782	1891		1274	1098	701	1044	767	834	3095	1085	982	1104	1124	1162		948	960		926	1688		1415	868	1350	1930	1387	1317	1304	925	1475	1305	1100	2056	1161	1921	647	1800	838	1558	1416	1329	848	1414	753	1329	1247		714
cysteine	39475	27548	18977	26093	23541	21910	26903	10153	23091	19011	18218	23917	7882	26065	15538	28667	34498	34461	11215	19657	6448	16024	16982	12636	22160	17060	14069	28613	18701	31417	23508	25666	36519	25861	12302	38019	19532	14125	31919	17458	24711	23187	24910	23299	31109	7997	36712	16142	25701	30221	24497	10196	25317	18359	19379	12099
creatinine	31912	16554	47025	37186	46603	27694	58317	10505	54109	21511	33943	23945	21213	31606	47091	63425	77116	48223	27920	54467	17736	63874	22831	27705	61984	20705	21938	34044	16644	55601	48513	55597	53494	37863	44121	67044	21707	20864	56607	43597	69556	58557	55219	44340	45759	21199	86865	43209	93564	23211	61054	35500	25263	63266	32079	19929
conduritol-beta-epoxide	241	378	775	467	939	441	742	300	998	560	2525	1253	417	1586	1065	3989	1724	3503	724	1072	661	2517	5323	4524	1717	957	698	1942	1638	574	477	2962	589	2313	1543	1171	2025	3742	3507	6301	3332	1376	1401	1473	1066	1586	3751	750	2200	2402	4291	1038	1262	4696	4393	942
citrulline	5738	6923	11594	5354	9637	6317	6525	4015	10392	7719	8260	9462	7124	6873	13172	7391	6272	8668	5444	17499	5752	12265	10525	8465	6302	8665	8433	9775	8538	7190	13641	10452	6688	9138	10307	5968	6282	6053	7105	10507	11386	9564	5820	17284	7861	6030	6820	8381	18468	6014	4193	7438	6556	8361	11791	6917
citric acid	102175	110620	181752	163740	270651	201361	174862	135396	233653	198396	168169	131236	140859	147479	187570	141702	253202	146874	119948	172641	153337	228374	142260	278869	211650	180450	192172	189121	174481	195548	155916	171487	268326	179306	145745	192993	176641	172768	280184	192801	124151	147473	221605	144357	144688	151989	160267	153368	223993	192471	227944	120448	154535	234920	195123	116165
cholesterol	695359	572670	654687	913272	708901	709820	739349	571872	726636	654246	724340	504724	628265	764290	752080	928501	772860	842252	457047	599981	681746	792374	1855549	498066	610587	642995	632373	668712	625143	788657	611254	780114	807895	772421	628197	769763	724055	819732	704844	622801	869882	649659	746302	450276	816846	505890	1189398	502210	654580	580720	936641	618804	673278	805128	723508	576038
benzylalcohol	14323	13527	16961	17577	17227	14352	17777	12586	16829	15445	15573	14423	13807	15300	17034	19510	24128	18044	15201	18837	17872	24778	13224	15409	16642	22882	13779	18491	13560	18797	14965	12515	18208	14333	21707	17110	13852	13870	16869	12227	18726	15118	15890	14301	12814	12673	21770	18472	14719	15554	21700	13802	14443	16908	14792	10502
benzoic acid	28796	26538	28733	32743	34527	30954	28958	28270	27279	34199	26639	28144	35281	29803	35570	40735	38355	28724	28506	45082	47587	55093	28815	40544	61471	32874	25892	34967	39280	45545	33541	31962	29519	33198	67598	29872	31738	27072	36673	33709	30862	25209	30583	24757	27908	44519	36682	38305	35338	40751	40621	26516	40763	36851	32574	22290
behenic acid	42774	10453	6623	8607	6148	7225	6394	9535	5270		7634	11110	11727	9499	9564	6270	5717	6638	5952	9526	12336	7329		10490	8201		8251	6341		6497	9242	8465	6260	6432	24597	4765	9902	8342	6203	6409	6885	5394	4297	7489	7117	29147	6081	5305	7770	9214	5623	7616	10066	6027		3480
aspartic acid	8528	4425	9263	6028	7019	3735	6695	4761	5181	3704	5862	3734	3296	3786	4689	17432	7675	8732	3398	3820	2518	4332	2764	2716	14140	3579	3409	6048	3692	5983	4120	5149	5930	4432	5044	6584	3283	3148	3694	4844	6705	9834	4441	6525	5484	19465	5957	6810	4429	3676	6523	4212	3303	6917	5460	4169
asparagine	20365	20615	29536	29575	21513	26776	25218	20089	30691	30183	20372	25407	31426	21311	19656	33944	26648	19763	18367	25368	23779	23647	25017	22802	57485	18894	28391	33819	27713	26299	23890	20526	24323	31055	27961	30057	24917	19060	24674	31503	24469	26395	26406	31128	17418	24937	23182	25733	20830	52381	25163	17702	17131	18319	85759	19472
arginine + ornithine	58660	62849	137167	44834	74395	42044	46713	37728	53745	72510	99960	102656	108250	76083	102142	94192	47369	97277	52001	102419	74046	93486	99064	94661	41334	66565	96214	65043	108470	44456	89795	85748	50161	97077	24386	26767	75691	55725	50188	136666	100706	87865	33952	104369	55759	102274	38549	84673	104027	91128	38028	55366	82151	91420	179028	66973
arachidonic acid	11679	12924	20525	25591	18394	20574	17760	23339	27474	26084	22820	17851	28858	28269	36018	43525	58084	32276	14378	36384	18360	45515	29486	50326	29840	24021	19014	48512	20376	27065	24820	26509	32556	27001	13693	28096	25684	34722	30686	20053	24350	22198	29288	22978	33112	22918	46865	30633	36109	16162	50802	19567	12075	47738	17372	24348
arachidic acid	50062	12711	15755	13723	19637	8771	17279	11123	10645	15987	20008	10769	11375	9771	4696	16798	16995	13699	14107	10258	11420	12512	2819	10234	69025	11212	10792	16146	1297	17582	2256	14709	15706	15633	25638	3504	10617	10309	8481	11046	4458	12476	12578	9573	16503	54922	15853	14082	12392	13346	14261	9948	13777	13116	11844	9509
alpha mannosylglycerate	72302	122110	141107	120463	128663	247091	262342	156321	112057	166951	109255	110801	126582	172256	80413	176141	264728	96170	109340	193256	52794	74025	85097	126317	136568	106171	105976	62090	88383	208458	129633	173929	234399	155093	44529	183072	54754	151843	140436	60806	72938	156199	222025	277208	175440	80549	244785	238603	253869	127497	125302	82318	117558	96657	205325	123278
alpha ketoglutaric acid	1557	1268	1523	1499	1850	645	1796	1046	1815	1028	2464	1319	1147	2053	2487	2852	2509	2204	1266	1111	1216	1501	596	1399	5410	1164	1542	967	1321	1111	995	1320	1206	1051	1892	1306	832	1137	1700	972	1796	1286	796	769	1183	2976	1255	1876	699	1095	802	1295	1283	404	1711	596
alanine	403485	155931	348940	183690	274863	262693	255018	277741	380943	547973	602188	170976	458204	263587	311649	614608	312593	220255	396810	359383	352579	627185	226175	324664	529677	380900	518614	541005	310688	302138	201521	280996	421039	362165	566887	1244514	381582	510053	1067538	219731	564015	229092	1024238	255329	423750	443110	773432	508579	387425	298845	535465	233427	576109	507444	609990	234940
adipic acid	2480	2558	2606	2375	3041	1810	3314	3038	2996	4934	3741	2521	1982	3034	2836	3532	4140	1894	1787	2158	3210	2508	2733	1950	2877	2663	2071	3060	3703	3600	1974	2535	2083	3378	7053	2630	1789	1451	2107	2356	2472	2745	1732	1641	1920	23568	3431	3590	1797	2296	2843	2350	1961	2215	6744	2177
aconitic acid	452	522	913	891	2227	744	1510	570	1907	1123	1361	775	692	900	1380	819	1967	1067	822	955	297	845	612	1020	974	752	1223	980	682	1113	785	1133	2221	949	1812	1720	607	1258	2065	1480	1125	1060	1576	740	884	892	1321	911	907	802	1230	923	940	1410	851	690
4-hydroxyproline	8338	9198	8634	11274	10569	13498	15323	1865	13220	4250	10952	13823	15143	10739	10713	13311	40453	20889	7433	9529	16251	17458	15958	9397	16628	9791	39928	16582	5172	15195	3664	9370	46940	12160	14595	18910	29252	13830	8805	22852	17924	18022	34282	27364	11083	16402	29339	19040	34585	20663	14896	11025	10671	24743	12641	10981
3-hydroxybutanoic acid	118595	17109	17032	22587	51570	115696	58472	22080	39094	8883	19867	56261	3343	10520	14402	7042	5402	22741	8848	12999	8818	12273	8591	13134	22869	7329	27021	27000	23527	12715	67720	19769	63425	59768	16015	7545	11032	26990	29141	95573	49924	50607	30752	264714	325798	16149	23090	15768	32500	14189	6140	42146	51140	7064	12250	48335
3,6-anhydrogalactose	3157	2745	3217	2740	3245	4448	4637	3408	2892	3517	2069	2045	1644	1611	1333	1919	2513	1532	962	2173	869	1705	2330	1331	2392	3883	2090	3279	2380	3358	2317	2389	4735	3230	2293	2816	3152	2412	2359	2625	2200	2666	3535	3807	3285	1933	2639	4022	3937	2383	3188	1801	2210	2684	1823	1922
2-phenylpropanol NIST	36108	34292	41325	47859	51783	34173	40222	30207	42447	40366	40800	35016	38876	38686	46808	49549	56195	39144	40240	44780	42013	53539	30442	40310	39024	40081	32162	44545	31513	48903	40383	44015	51176	38374	39703	44915	34897	35012	37356	35433	43889	36493	39759	35470	36332	27375	50271	46127	42304	33874	50636	30728	35473	42011	35200	25020
2-oxogluconic acid NIST	1111	349	388	1028	624	884	726	1352	658	1390	937	1260	370	544	534	940	1617	539	783	745	1018	299	853	450	1155	1326	849	872	1185	1315	1286	353	822	1041	2307	296	919	649	867	762	456	968	725	1389	905	2843	647	186	1038	888	906	1018	1112	741	1407	253
2-ketoisocaproic acid	8397	5361	7285	8844	5168	7011	7329	8337	9880	6564	3586	5760	3520	6088	4720	4818	4031	8400	3205	6308	2895	5654	4740	3332	11159	4707	6336	10660	5687	7051	4218	6103	8502	4540	3792	7150	5212	3605	6342	4628	6584	5878	6483	3029	9852	6205	5472	6316	4906	3599	6502	4991	5829	4026	3850	2319
2-hydroxyvaleric acid	5567	6842	5205	6049		5697		6801		6577		7245	7663	6798	4634			8122		7299	6049		5619	4717		4574	4656		6280		5233	11690			13045		6139	9597		6348				4829	9254	5224			6690	5707		5214	5208		7966	
2-hydroxybutanoic acid	153532	136311	153017	117141	119568	130293	170490	185378	303067		51669	105758	69383	74319	42927	70804	112017	208171	35792	57751	254856	53800		126339	191113		169986	178924		166516	155728	107259	214854	112702	106457	144848	147823	88136	126169	171106	82420	99249	235362	62828	379303	110055	117407	92411	153800	145579	171513	135959	142664	134217		63108
2-deoxyerythritol NIST	7432	8820	10221	8237	10059	15533	13236	11870	6921	10508	9679	7177	6813	7156	7066	8204	13733	8984	3860	10210	6344	7773	10979	8114	10470	15373	7639	14464	9290	10984	7927	12177	13436	11877	11953	10406	10722	11927	10039	12061	9096	10323	13968	15537	10131	9098	10737	14021	14395	11674	12074	6790	10861	14758	12255	6648
2-aminoadipic acid	544	449	631	721	443	401	450	434	181	193	663	371	456	671	215	725	532	819	290	589	319	500	718	528	681	403	514	698	442	523	362	646	498	740	909	696	569	509	433	776	551	391	579	339	319	521	623	644	552	589	837	665	574	433	410	249
1-monostearin	2529	1957	2836	3100	2803	2338	1418	2288	2933	2364	3918	1588	1840	1948	3757	2618	2546	2226	1238	1980	2136	2334	5138	2534	2110	2162	1959	3614	1578	2059	1448	1666	3349	1945	3006	2253	1804	3211	1981	1443	2511	2299	1544	1587	1815	2755	3223	1859	2580	3843	2611	1512	2739	2874	1883	2593
1-monoolein	28051	2300	2303	6428	3261	8978	2361	3821	20594	13426	3936	4001	3041	5563	48709	7595	7469	8602	3620	5777	6355	5142	4945	5571	4270	5257	5750	5399	3008	7814	3880	15190	10195	10485	5911	5215	3661	46898	5710	13628	5840	7597	6766	3551	8806	13060	24357	10738	6767	2461	7380	2216	3722	4283	5351	16946
1-hexadecanol	1324	1681	1296	1409	3296	1183	2555	3339	2314	1440	2255	2443	1194	1871	2485	3912	3872	895	2303	2512	1484	3138	1350	1571	11441	2244	996	2526	1338	2563	1801	1509	2452	1287	6027	3183	1194	1414	2006	1158	2441	1128	2197	1591	1409	3779	3182	2234	2070	1348	2896	1539	1396	2317	1527	839
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
xylose	542808	103	6027	C00181
valine	313224	144	6287	C00183
uridine	856953	258	6029	C00299
uric acid	731185	441	1175	C00366
urea	331223	171	1176	C00086
tyrosine	671085	218	6057	C00082
tryptophan	779834	202	6305	C00078
tocopherol gamma	1026222	223	92729	C02483
tocopherol beta NIST	1022809	222	8989	C14152
tocopherol alpha	1067178	237	14985	C02477
threonine	409403	117	6288	C00188
threonic acid	497167	292	439535	C01620
taurine	557250	326	1123	C00245
sucrose	913309	271	5988	C00089
succinic acid	370518	247	1110	C00042
stearic acid	787358	117	5281	C01530
shikimic acid	607609	204	8742	C00493
serine	394650	204	5951	C00065
pyrophosphate	548254	451	1023	C00013
pyrazine 2,5-dihydroxy NIST	396061	241	15532987	n/a
putrescine	588249	174	1045	C00134
pseudo uridine	813829	217	15047	C02067
proline	364232	142	145742	C00148
phosphoric acid	344674	299	1004	C00009
phosphoethanolamine	604454	100	1015	C00346
phenylalanine	538016	218	6140	C00079
pelargonic acid	399163	117	8158	C01601
palmitoleic acid	706298	129	445638	C08362
palmitic acid butyl ester NIST	768467	129	8090
palmitic acid	711066	313	985	C00249
oxalic acid	259625	147	971	C00209
ornithine	527822	142	6262	C00077
oleic acid	778858	339	445639	C01712
N-methylalanine	286258	130	5288725	C02721
myristic acid	634543	285	11005	C06424
monopalmitin-1-glyceride	901207	371	14900	n/a
methionine	483425	176	6137	C00073
mannitol	665209	103	6251	C00392
maltose	946608	361	6255	C01971
lysine	663816	156	5962	C00047
linoleic acid	777102	337	5280450	C01595
lignoceric acid	977850	117	11197	C08320
levoglucosan	569799	204	2724705	n/a
leucine	345953	158	6106	C00123
lauric acid	547810	117	3893	C02679
lathosterol NIST	1095135	255	65728	C01189
lactic acid	215380	191	61503	C00256
kynurenine	769271	218	161166	C00328
isothreonic acid	489846	292	151152	n/a
isonicotinic acid	367074	180	5922	C07446
isoleucine	356931	158	6306	C00407
inulobiose 2	930708	204	439552	C01711
inositol myo-	729867	305	892	C00137
indole-3-lactate	764543	202	92904	C02043
indole-3-acetate	685195	202	802	C00954
histidine	663393	154	6274	C00135
heptadecanoic acid	750645	117	10465	n/a
glycolic acid	229810	177	757	C00160
glycine	364262	174	750	C00037
glycerol-beta-phosphate	574994	211	2526	C02979
glycerol-alpha-phosphate	588999	299	754	C00093
glycerol	343749	205	753	C00116
glyceric acid	373972	189	439194	C00258
glutamine	600452	156	5961	C00064
glutamic acid	527101	246	33032	C00025
glucuronic acid	666743	333	94715	C00191
glucose	657634	160	5793	C00031
gluconic acid	693140	333	604	C00257
fumaric acid	390708	245	444972	C00122
fructose	642325	307	5984	C00095
ethanolamine	342787	174	700	C00189
erythritol	471274	205	222285	C00503
cystine	804143	218	67678	C00491
cysteine-glycine	715639	220	439498	C01419
cysteine	499495	220	594	C00097
creatinine	502434	115	588	C00791
conduritol-beta-epoxide	704220	318	119054	n/a
citrulline	620728	157	9750	C00327
citric acid	617288	273	311	C00158
cholesterol	1077630	129	5997	C00187
benzylalcohol	281322	165	244	C00556
benzoic acid	338043	179	243	C00180
behenic acid	919675	117	8215	C08281
aspartic acid	480543	232	5960	C00049
asparagine	553791	116	236	C00152
arginine + ornithine	619420	142	232	C00062
arachidonic acid	833292	91	444899	C00219
arachidic acid	856486	117	10467	C06425
alpha mannosylglycerate	633295	217	443262	C11544
alpha ketoglutaric acid	507734	198	51	C00026
alanine	243537	116	5950	C00041
adipic acid	475399	111	196	C06104
aconitic acid	586574	229	309	C00417
4-hydroxyproline	481319	140	825	C01015
3-hydroxybutanoic acid	278929	191	11266	C05984
3,6-anhydrogalactose	589230	231	441040	C06474
2-phenylpropanol NIST	319992	193	447661	n/a
2-oxogluconic acid NIST	542152	201	3035456	C00629
2-ketoisocaproic acid	310629	200	70	C00233
2-hydroxyvaleric acid	310750	131	98009
2-hydroxybutanoic acid	258175	131	94318	C05984
2-deoxyerythritol NIST	422939	103	18302	n/a
2-aminoadipic acid	572700	260	469	C00956
1-monostearin	959625	399	24699	D01947
1-monoolein	952993	129	5283468	C01885
1-hexadecanol	679338	299	2682	C00823
METABOLITES_END
#END