#METABOLOMICS WORKBENCH vanvlietphd_20240605_093833 DATATRACK_ID:4903 STUDY_ID:ST003254 ANALYSIS_ID:AN005336 PROJECT_ID:PR002020
VERSION             	1
CREATED_ON             	June 11, 2024, 2:41 pm
#PROJECT
PR:PROJECT_TITLE                 	Analysis of Pasture-Fed vs Grain-Fed Meat in North American Ruminants
PR:PROJECT_SUMMARY               	The goal of this work was to compare meat metabolomes (pectoralis profundus) of
PR:PROJECT_SUMMARY               	Black Angus cattle from two commercial US beef finishing systems
PR:PROJECT_SUMMARY               	(pasture-finished on Western U.S. rangeland; n=18 and grain-finished in a
PR:PROJECT_SUMMARY               	Midwest U.S. feedlot; n=18). All analyzed samples (pasture-finished and
PR:PROJECT_SUMMARY               	grain-finished) were from cattle harvested in September-October of 2020 and had
PR:PROJECT_SUMMARY               	a Black Angus genetic background. The pasture-finished animals were between
PR:PROJECT_SUMMARY               	25-27 months of age, while the grain-finished animals ranged from 18-22 months
PR:PROJECT_SUMMARY               	of age at time of slaughter. All cattle were processed in USDA-inspected
PR:PROJECT_SUMMARY               	slaughter facilities and the researchers worked with the producers to collect
PR:PROJECT_SUMMARY               	meat samples (Pectoralis profundus) from 18 individual animals (n=18) per group.
PR:PROJECT_SUMMARY               	Metabolomics analysis was performed by Metabolon (Morrisville, NC). Statistical
PR:PROJECT_SUMMARY               	analyses were performed in ArrayStudio/Jupyter Notebook, MetaboAnalyst, and R.
PR:INSTITUTE                     	Duke University
PR:DEPARTMENT                    	School of Medicine
PR:LABORATORY                    	Duke Molecular Physiology Institute
PR:LAST_NAME                     	van Vliet
PR:FIRST_NAME                    	Stephan
PR:ADDRESS                       	300 N Duke St, Durham, NC 27701
PR:EMAIL                         	stephan.vanvliet@usu.edu
PR:PHONE                         	2177785001
PR:FUNDING_SOURCE                	USDA [grant no. 58-3064-0-003;2021-67034-35118] and the Dixon Water Foundation
#STUDY
ST:STUDY_TITLE                   	The impact of grass- and grain-finishing on metabolomic profiles of North
ST:STUDY_TITLE                   	American Black Angus Beef cattle.
ST:STUDY_SUMMARY                 	The goal of this study was to compare meat metabolomes (pectoralis profundus) of
ST:STUDY_SUMMARY                 	Black Angus cattle from two commercial US beef finishing systems
ST:STUDY_SUMMARY                 	(pasture-finished on Western U.S. rangeland; n=18 and grain-finished in a
ST:STUDY_SUMMARY                 	Midwest U.S. feedlot; n=18).
ST:INSTITUTE                     	Duke University
ST:DEPARTMENT                    	School of Medicine
ST:LABORATORY                    	Duke Molecular Physiology Institute
ST:LAST_NAME                     	van Vliet
ST:FIRST_NAME                    	Stephan
ST:ADDRESS                       	300 N Duke St, Durham, NC 27701
ST:EMAIL                         	stephan.vanvliet@usu.edu
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	36
ST:PHONE                         	2177785001
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Bos taurus
SU:TAXONOMY_ID                   	9913
SU:AGE_OR_AGE_RANGE              	18-27 months
#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           	-	DUKE-17570	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17571	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17572	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17573	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17574	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17575	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17576	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17577	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17578	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17579	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17580	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17581	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17582	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17583	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17584	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17585	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17586	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17587	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17588	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17589	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17590	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17591	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17592	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17593	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17594	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17595	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17596	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17597	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17598	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17599	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17600	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17601	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17602	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17603	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17604	Sample source:Bovine_Meat | Factor:Grass	Species=Bos Taurus
SUBJECT_SAMPLE_FACTORS           	-	DUKE-17605	Sample source:Bovine_Meat | Factor:Grain	Species=Bos Taurus
#COLLECTION
CO:COLLECTION_SUMMARY            	All cattle were processed in USDA-inspected slaughter facilities and the
CO:COLLECTION_SUMMARY            	researchers worked with the producers to collect meat samples (Pectoralis
CO:COLLECTION_SUMMARY            	profundus) from 18 individual animals (n=18) per group for both the grass-fed
CO:COLLECTION_SUMMARY            	and grain-fed group. Upon arrival at the lab, all meat samples were stored in a
CO:COLLECTION_SUMMARY            	-40°C freezer and processed for analysis within 3 weeks of arrival. The meat
CO:COLLECTION_SUMMARY            	samples were ground individually in a commercial meat grinder, and patties
CO:COLLECTION_SUMMARY            	(112g) were cooked in a commercial oven (175 °C) until the internal temperature
CO:COLLECTION_SUMMARY            	of the patties registered at 71 °C as determined by a meat thermometer.
CO:COLLECTION_SUMMARY            	Thereafter ~2 grams from the center of each patty were obtained (n = 18
CO:COLLECTION_SUMMARY            	pasture-finished beef; n = 18 for grain-finished beef), immediately frozen in
CO:COLLECTION_SUMMARY            	liquid nitrogen, and stored at -80 degrees °C until further analysis.
CO:SAMPLE_TYPE                   	Muscle
CO:COLLECTION_METHOD             	Shipment on dry ice
CO:COLLECTION_LOCATION           	Columbus MT and Aberdeen, SD
CO:COLLECTION_FREQUENCY          	Once
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	Vacuum-sealed bags
CO:STORAGE_VIALS                 	Cryovials
#TREATMENT
TR:TREATMENT_SUMMARY             	All analyzed samples (pasture-finished and grain-finished) were from cattle
TR:TREATMENT_SUMMARY             	harvested in September-October of 2020 and had a Black Angus genetic background.
TR:TREATMENT_SUMMARY             	The pasture-finished animals were between 25-27 months of age, while the
TR:TREATMENT_SUMMARY             	grain-finished animals ranged from 18-22 months of age at time of slaughter. The
TR:TREATMENT_SUMMARY             	pasture-finished beef samples were sourced from Alderspring Ranch in May, Idaho,
TR:TREATMENT_SUMMARY             	USA which employs adaptive grazing practices during rearing and finishing.
TR:TREATMENT_SUMMARY             	During the spring/summer, the animals were rotationally grazed through 70 square
TR:TREATMENT_SUMMARY             	miles of certified organic mountain rangeland in the Salmon Challis National
TR:TREATMENT_SUMMARY             	Forest, ID where they had access to over 500 grasses, forbs, and shrub species
TR:TREATMENT_SUMMARY             	from which to choose their diets. During the fall and winter, the cattle grazed
TR:TREATMENT_SUMMARY             	organic home ranch pastures and/or ate certified organic hay at Alderspring
TR:TREATMENT_SUMMARY             	Ranch, located at the Pahsimeroi Valley. The hay was harvested primarily from
TR:TREATMENT_SUMMARY             	meadows at Alderspring Ranch and contained an estimated 20-40 different plant
TR:TREATMENT_SUMMARY             	species, with dominant ones being dandelion grass (Taraxacum officinale),
TR:TREATMENT_SUMMARY             	orchard grass (Dactylis glomerata), Kentucky bluegrass (Poa pratensis), sanfoin
TR:TREATMENT_SUMMARY             	(Onobrychis viciifolia), alfalfa (Medicago sativa), and clover (Trifolium). The
TR:TREATMENT_SUMMARY             	grain-finished beef samples were purchased from a distributor near Aberdeen,
TR:TREATMENT_SUMMARY             	South Dakota, USA, who procure cattle from local feeder/finishing operations
TR:TREATMENT_SUMMARY             	located within ~ 300 km from Aberdeen, SD. During the cow-calf and stocker
TR:TREATMENT_SUMMARY             	phase, the cattle grazed on native pastures owned or leased by the
TR:TREATMENT_SUMMARY             	feeder/finishing operations in Northern South Dakota, USA. The pastures
TR:TREATMENT_SUMMARY             	contained an estimated 20-30 plant species, with dominant ones being big or sand
TR:TREATMENT_SUMMARY             	bluestem (Andropogon spp), crested wheatgrass (Agropyron cristatum), annual
TR:TREATMENT_SUMMARY             	brome (Bromus spp), blue grama (Bouteloua sp) and clover (Trifolium spp). During
TR:TREATMENT_SUMMARY             	the finishing phase, the grain-finished cattle were kept in a feedlot located at
TR:TREATMENT_SUMMARY             	the same feeding/finishing operation for ~ 130 days.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples analyzed for untargeted metabolomic profiling through collaborations
SP:SAMPLEPREP_SUMMARY            	with Metabolon (Morrisville, NC). One hundred (100 mg) was weighed out for each
SP:SAMPLEPREP_SUMMARY            	sample and recovery standards were added for quality control purposes. Proteins
SP:SAMPLEPREP_SUMMARY            	were subsequently precipitated with methanol under vigorous shaking for 2 min
SP:SAMPLEPREP_SUMMARY            	(Glen Mills Geno Grinder 2000, Clifton, NJ, USA) followed by centrifugation
SP:SAMPLEPREP_SUMMARY            	(15,000 × g). The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample for backup. Sample extracts were placed briefly on a
SP:SAMPLEPREP_SUMMARY            	TurboVap (Zymark) to remove the organic solvent and reconstituted in mobile
SP:SAMPLEPREP_SUMMARY            	phases described below. The UPLC-MS/MS platform utilized a Waters Acquity UPLC
SP:SAMPLEPREP_SUMMARY            	with Waters UPLC BEH C18-2.1×100 mm, 1.7 μm columns and a Thermo Scientific
SP:SAMPLEPREP_SUMMARY            	Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated
SP:SAMPLEPREP_SUMMARY            	electrospray ionization (HESI-II) source and Orbitrap mass analyzer. One aliquot
SP:SAMPLEPREP_SUMMARY            	was analyzed using acidic positive ion conditions, which was chromatographically
SP:SAMPLEPREP_SUMMARY            	optimized for more hydrophilic compounds. The extract was gradient eluted from a
SP:SAMPLEPREP_SUMMARY            	C18 column (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm) using water and methanol,
SP:SAMPLEPREP_SUMMARY            	containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA). The
SP:SAMPLEPREP_SUMMARY            	second aliquot was also analyzed using acidic positive ion conditions; however,
SP:SAMPLEPREP_SUMMARY            	it was chromatographically optimized for more hydrophobic compounds. The extract
SP:SAMPLEPREP_SUMMARY            	was gradient eluted from the same C18 column using methanol, acetonitrile,
SP:SAMPLEPREP_SUMMARY            	water, 0.05% PFPA and 0.01% FA. The third aliquot was analyzed using basic
SP:SAMPLEPREP_SUMMARY            	negative ESI-optimized conditions using a separate dedicated C18 column. The
SP:SAMPLEPREP_SUMMARY            	basic extracts were gradient eluted from the column using methanol and water
SP:SAMPLEPREP_SUMMARY            	with 6.5 mmol/L Ammonium Bicarbonate at pH 8. The fourth aliquot was analyzed
SP:SAMPLEPREP_SUMMARY            	via negative ESI following elution from a HILIC column (Waters UPLC BEH Amide
SP:SAMPLEPREP_SUMMARY            	2.1x150 mm, 1.7 µm) using a gradient consisting of water and acetonitrile with
SP:SAMPLEPREP_SUMMARY            	10 mmol/L Ammonium Formate, pH 10.8. The MS analysis alternated between MS and
SP:SAMPLEPREP_SUMMARY            	data-dependent MSn scans using dynamic exclusion, while the scan range covered
SP:SAMPLEPREP_SUMMARY            	m/z 70–1000 at a resolving power of R=35,000 optimized at fifty percent of the
SP:SAMPLEPREP_SUMMARY            	maximum peak height (FWHM). Metabolites were identified by automated comparison
SP:SAMPLEPREP_SUMMARY            	of the ion features in the samples to a reference library of chemical standard
SP:SAMPLEPREP_SUMMARY            	entries that considered the retention time, molecular weight (m/z), preferred
SP:SAMPLEPREP_SUMMARY            	adducts, in-source fragments, and associated MS spectra77. The data were curated
SP:SAMPLEPREP_SUMMARY            	by visual inspection for quality control using Metabolon’s proprietary
SP:SAMPLEPREP_SUMMARY            	software. Library matches for each compound were checked for each sample and
SP:SAMPLEPREP_SUMMARY            	corrected if necessary. Peaks were quantified using area-under-the-curve. A data
SP:SAMPLEPREP_SUMMARY            	normalization step was performed to correct for variation resulting from
SP:SAMPLEPREP_SUMMARY            	instrument inter-day tuning differences by setting the medians to equal one
SP:SAMPLEPREP_SUMMARY            	(1.00) and normalizing each data point proportionately (termed “block
SP:SAMPLEPREP_SUMMARY            	correction”). This preserved variation between samples while allowing
SP:SAMPLEPREP_SUMMARY            	metabolites of different raw peak areas to be compared on a similar graphical
SP:SAMPLEPREP_SUMMARY            	scale.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACTION_METHOD             	Methanol and methanol/water/dichloromethane
SP:EXTRACT_STORAGE               	On ice
SP:SAMPLE_SPIKING                	Deuterated standards
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC (LC/MS Polar Neg)
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
CH:SOLVENT_A                     	15% water/5% methanol/80% acetonitrile; 10 mM ammonium formate, (effective pH
CH:SOLVENT_A                     	10.16 with NH4OH)
CH:SOLVENT_B                     	50% water/50% acetonitrile; 10 mM ammonium formate, (effective pH 10.60 with
CH:SOLVENT_B                     	NH4OH)
CH:FLOW_GRADIENT                 	Linear gradient from 5% B to 50% B in 3.5 minutes, then linear gradient from 50%
CH:FLOW_GRADIENT                 	B to 95% B in 2 minutes.
CH:FLOW_RATE                     	0.50 mL/min
CH:COLUMN_TEMPERATURE            	40-50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Polar)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Arbitrary Units
MS_METABOLITE_DATA_START
Samples	DUKE-17570	DUKE-17571	DUKE-17572	DUKE-17573	DUKE-17574	DUKE-17575	DUKE-17576	DUKE-17577	DUKE-17578	DUKE-17579	DUKE-17580	DUKE-17581	DUKE-17582	DUKE-17583	DUKE-17584	DUKE-17585	DUKE-17586	DUKE-17587	DUKE-17588	DUKE-17589	DUKE-17590	DUKE-17591	DUKE-17592	DUKE-17593	DUKE-17594	DUKE-17595	DUKE-17596	DUKE-17597	DUKE-17598	DUKE-17599	DUKE-17600	DUKE-17601	DUKE-17602	DUKE-17603	DUKE-17604
Factors	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass	Sample source:Bovine_Meat | Factor:Grain	Sample source:Bovine_Meat | Factor:Grass
ribose 5-phosphate	1.720426371	2.293510826	2.817730149	1.674935746	0.592959287	0.696025175	0.886235371	1.28238701	1.40040026	1.158006116	0.802213202	0.271617775	0.271617775	0.480438862	0.485342364	0.577311223	1.15129799	1.231747567	1.021097888	1.680844479	0.721497161	1.681933598	1	1.979184789	0.387127814	0.31238959	0.486158674	0.737356	1.160934401	2.283086302	0.633306029	0.37947931	0.99102552	2.662364001	1.195672004
homocarnosine	0.975890918	0.820314409	0.715264072	0.889484172	1.102234358	0.806865982	0.875092295	0.882340428	1.065586424	1.757020706	1.039287033	1.732471137	0.926317157	0.99244582	1.547564682	1.095153616	0.762335414	1.00755418	0.605117293	0.730736077	1.306435512	1.064698201	1.087991551	0.600966013	0.901345818	0.668893265	0.764162341	2.107781699	1.048388585	3.312467494	0.97922159	1.890440273	0.771901441	1.918960551	1.013099149
2-methylcitrate	1.362380452	0.538620373	0.735327036	0.783184238	1.621052169	1.806602414	1.194551538	1.01971326	0.898923248	9.567146265	1.049766953	3.815338657	0.285954534	0.957235468	1.823845729	1.403631073	0.914929276	0.285954534	1.086731629	1	0.886405698	0.560087131	0.747289022	0.306171273	1.160635519	2.196183507	0.396533744	0.745828352	2.048329431	1.026279331	2.496587333	1.582493718	0.927195664	0.586806283	0.855728153
alpha-ketoglutarate	0.971252736	1.426180986	1.085260457	1.335612933	1.472569322	1.058309521	1.23880311	0.946824708	1.473209944	1.391377694	1.107252205	1.027445729	0.749654214	1.880199478	1.002465603	0.758101369	0.898679958	0.715702148	0.608986098	0.725180586	0.879901019	1.54725885	0.833838681	0.997534397	1.773983127	0.816697085	0.847906607	1.859557541	0.941442079	1.737148374	0.835360631	1.231238064	0.599304637	0.826647015	1.263275511
3-hydroxyisobutyrate	1.209857773	1.254797055	0.636037712	1.314710386	1.005696959	0.91205279	1.082187081	1.033663301	0.704124693	0.796292457	0.994303041	0.759279189	0.405349329	1.799149169	0.867941424	1.201199268	1.521671126	0.367776277	0.413965497	0.575272609	1.326464502	0.882459178	1.084565995	1.264885259	1.16476796	1.103508931	0.963426562	1.240311893	1.13547944	0.836202421	0.791543703	1.411325844	1.200554475	0.706048655	0.899533592
3-hydroxy-3-methylglutarate	1.064414901	0.856549321	1.001900713	0.908542368	1.025840029	0.78479008	1.104087393	0.71477929	0.684970805	1.314705941	1.076768771	1.475835532	0.74466125	0.957834312	0.946666485	0.858582307	0.998099287	0.748134381	0.66145541	0.8921101	1.135612634	1.020880653	1.137380895	0.757495409	1.01973873	1.088273899	0.870222498	1.124909428	1.222362379	1.224634699	1.081560128	1.183273363	1.250053418	0.992790724	0.911410051
adenosine 5'-monophosphate (AMP)	0.540181424	1.815347784	0.469277858	0.357296603	0.712321128	1.065168078	0.604089807	0.82730166	1.045598721	3.396699723	1.217413364	5.617149561	0.189087794	3.533736164	1.283102545	0.475850798	0.406457928	0.618374406	0.302392752	0.394779181	0.758942954	6.802073556	0.548966791	2.111036902	1.86234963	2.336553004	0.521578538	1.069385832	4.091275188	10.39880257	0.45593158	4.238178075	0.434755013	4.825855975	0.954401279
allantoic acid	1.0867462	1.064954247	0.956140664	0.960018077	1.027280944	0.96784956	0.873849478	1.111323651	0.981670978	1.288599871	1.172390679	0.902081502	0.57593312	1.139232112	1.040711055	1.379409777	1.018329022	0.958680146	0.816361257	0.918019007	1.192679801	0.806026837	1.26136082	0.841650904	0.79610779	0.939828788	1.119250509	0.739228368	1.353840243	0.967601762	1.189440601	1.21291544	1.170569632	0.784377501	1.170693531
ribose 1-phosphate	0.678296493	1.329734436	0.948608517	0.7269971	0.555613703	0.638400783	0.741134626	0.849161582	0.617449936	1.000707815	1.410213366	1.325877477	0.568331888	1.151464361	1.344213862	1.008335495	0.661331636	1.107950104	0.639976447	0.819579843	1.122978622	1.173369733	1.243253487	1.534706303	0.525133332	1.131583751	0.999292185	1.263163135	0.867240779	2.17406161	0.801934462	2.080126333	0.83613643	1.662412789	0.688439514
phenylpyruvate	0.476180378	1.079392086	4.036978041	3.112485842	0.70280856	2.81592931	1.544429781	0.959746386	0.807204014	0.718297052	1.148499673	1.040253614	0.63004745	1.118413306	1.575396786	0.605952161	0.289172151	2.19904028	1.147459373	0.494621376	0.176517915	2.769597302	0.491454324	1.564307739	0.492898769	0.500706007	0.582075161	2.258050473	0.549232124	3.918933955	0.706826312	1.890304506	0.318044835	1.207543545	0.712453162
succinate	1.012093865	1.144254867	1.105987436	0.252413665	1.001833828	0.822837791	0.917887747	1.132111879	1.007940993	0.903057951	0.882230938	1.048081679	0.618455301	1.130880483	0.678773281	1.070029161	0.632017063	0.755762154	0.693179636	0.953949072	1.331112739	0.98899775	1.118628318	0.65390203	1.623182639	0.959647763	1.64937329	1.033488882	1.535253183	0.863410157	1.516870861	0.816622006	0.706509309	1.238681212	1.192170888
3-hydroxybutyrate (BHBA)	0.973063014	1.396382599	1.065071353	0.488743986	0.85909661	1.065612153	1.026936986	0.608864352	0.54181574	1.727156974	0.34423844	1.207592654	0.590427791	1.199760401	1.159929343	0.733950291	1.115164087	0.75065735	0.827952045	0.539386691	0.812451963	1.387836639	1.219358217	0.639587005	1.268641435	1.122912756	1.246114937	1.178918868	0.922317139	1.193747284	2.103354049	1.593029747	0.530970037	0.970643383	0.967783065
cytidine 5'-monophosphate (5'-CMP)	0.877412443	0.775344046	0.603955501	0.575121549	1.944356544	0.69030353	0.947729707	1.443293504	0.691740146	1.608402692	0.829020739	1.704087351	0.633841505	1.77372339	0.954017305	0.957228403	0.910921577	0.734022799	0.5978025	1.042771597	1.705164126	0.621519022	1.118129378	0.563359429	1.796808131	1.103367669	1.323834638	0.82443071	1.906688642	1.144482901	1.092072518	1.431237467	1.384617498	1.084875704	1.831053427
glucosamine-6-phosphate	0.867227946	1.637668111	1.83977737	1.722779379	0.985876178	1.061534222	1.015064947	1.103729476	1.003276707	0.504218884	1.054819188	0.289206995	0.2809463	0.62693068	0.767563761	1.081713558	0.996723293	1.367177786	1.072701818	1.420734517	0.986911054	1.376774503	0.858448455	1.248819674	0.476152255	0.602649305	1.103391727	0.52458554	0.923840815	0.869307108	0.744423123	0.509251399	1.418264984	1.199690786	0.99627273
glucose 6-phosphate	0.86972497	1.621246994	1.884279129	1.707830205	1.002181276	1.095848828	1.074923021	1.102924349	0.998485482	0.492473659	0.979398046	0.260227254	0.379239914	0.637195115	0.814379714	0.985381612	1.001514518	1.383018931	1.175975639	1.589809511	0.898339525	1.378815882	0.822060646	1.144854339	0.455938852	0.674131585	1.008155439	0.601984612	0.884225583	0.972115836	0.709778172	0.457637266	1.324093007	1.163877444	1.008427275
fumarate	0.738467925	0.720842568	2.183833047	1.767327082	0.988920165	2.033088842	1.69403293	0.715848975	0.751158407	1.091937986	0.66598601	0.818668389	0.824641889	0.756295955	1.596877532	0.803774328	1.574491541	2.579249298	2.294832931	0.78189058	0.862805422	2.424482139	0.474096086	1.913940771	0.447554749	0.812608566	0.78147806	1.788103786	0.37017882	1.895690626	0.547389968	1.264316911	2.201535948	1.690667394	1.011079835
gluconate	1.341368239	2.718514284	1.433001768	1.128766264	1.245172023	0.568828047	0.37549628	1.18752125	1.272882326	0.46423629	3.031762961	0.509387438	0.498603194	1.381237658	0.440367012	1.200778144	0.858895645	0.552201399	0.326111448	1.124858794	1.485289475	0.887381454	1.130810705	1.112618546	1.133460381	0.52240322	2.207883194	0.486484347	0.885258991	0.483452428	1.520589168	0.638700782	0.788516719	0.492694838	1.529221112
glutarate (C5-DC)	0.861403097	0.714225011	1.649615013	0.858479559	1.040563156	0.991185534	1.163211266	1.008814466	0.9817703	1.317785679	1.087161715	1.466415815	0.848559985	0.795816561	0.96349675	1.375814624	1.032423684	0.984286258	0.765827429	0.696187173	1.240794162	1.189706026	0.874415207	0.721407054	1.299195563	1.326542156	1.096940789	1.123067952	0.866609532	1.438196623	1.082598795	0.913857128	1.209637294	0.675329182	0.942158057
myo-inositol	1.216101337	0.641142968	0.703728247	0.515370307	1.152162613	0.705917447	0.700315464	1.38879871	1.319477813	1.207448508	1.170635194	0.789801867	0.609858531	1.564422623	0.731426772	1.717659464	1.383724171	0.647741742	0.592133108	1.244456406	1.816317293	0.619136139	1.212325325	0.529188099	1.12628751	0.912052772	1.304716631	0.649332112	1.087947228	0.821947431	1.462524317	0.820942751	1.318290415	0.666633966	1.492756265
inositol 1-phosphate (I1P)	1.233318598	1.453495789	0.895596515	0.733659463	1.585550664	1.01504923	1.109950131	1.446036206	1.55978737	1.232441773	1.070398772	0.894873134	1.627565168	1.10656778	1.060248068	0.882441956	1.061170195	0.60898745	0.98495077	1.621987103	0.680569205	0.86886506	0.732342765	0.806742049	3.52076576	1.501796394	0.884288402	0.909080613	0.957749484	0.556706063	1.111825804	0.652632848	0.854512175	0.578970827	1.290687028
2-aminoadipate	1.816844245	0.737088625	0.644887903	0.66146138	1.473968815	1.903001356	0.917148343	2.30301925	0.814993899	1.146192092	0.938560053	0.887787617	0.629160944	1.970551771	0.716223563	1.953641062	1.061439947	0.849097489	1.94547673	1.280036417	1.121259612	0.71843867	0.77405917	0.620533533	1.159261513	1.218800972	1.649056589	0.700653914	2.025820292	0.545968123	2.181092058	0.899471737	2.043450689	0.692914315	1.340914968
methylmalonate (MMA)	0.528244042	0.970605875	1.690943319	1.151172928	0.784472092	1.360721408	0.97102567	1.116094862	1.319051296	0.660013814	1.27427735	0.682850416	0.470260485	0.901728987	0.589833348	1.295208341	0.992529663	2.006628779	0.966263151	1.007470337	1.183030722	1.384320045	0.536097262	1.026708409	0.823238472	0.606997924	0.972041897	0.73199981	1.195028905	1.054890961	0.842642449	0.79506064	1.475159987	1.117842041	1.126065661
orotate	1.657081628	0.976186224	0.368575557	0.701428236	1.413913975	0.368575557	0.49851745	1.388537213	1.514857228	0.368575557	1.360211586	0.46363584	0.719059433	0.97001988	0.368575557	1.413657167	1.21792815	0.368575557	0.368575557	1.113613923	1.69993019	0.397842813	1.235937179	0.653912854	0.368575557	0.51603943	0.368575557	0.368575557	1.072506933	0.44962357	0.785779331	0.368575557	1.619962541	0.379751132	1.023813776
lactate	1.04142434	1.149064484	1.004393406	1.170055757	0.98781718	1.041994717	0.906116242	0.969945963	0.879830669	0.94609688	1.051824934	0.974337382	0.582077254	1.034937196	0.827411755	1.045474077	0.995606594	0.995386316	0.847060222	0.872060556	1.123733915	1.054123366	1.101654615	1.170110954	0.903238414	0.773094495	1.063442638	0.932240372	1.017005711	1.125340001	1.042742065	1.071666434	1.005204977	0.991496343	0.96218275
salicylate	1.002018039	0.399069794	1.02904774	1.179506482	0.862589592	1.106807611	0.882091409	0.941918656	0.84503513	0.399069794	2.080050045	0.490464679	0.867996946	1.242507457	0.523679263	2.564089515	1.122255679	0.644489447	0.764440816	1.205140167	1.031807965	1.336319748	1.62238998	0.737266211	0.978158531	0.748748887	1.016299815	0.699757553	1.043644062	1.263005923	1	1.339426326	0.665351937	0.583881137	0.903819783
glucose	0.972860464	1.355020626	1.713667652	1.578384076	0.944838365	1.031479555	0.94223978	1.060881142	1.141697662	0.645170972	1.150226474	0.467398303	0.575606227	0.940303843	0.705738394	1.022898955	1.039637027	1.054312133	0.846895351	1.01478448	1.081716819	1.330978023	0.9652277	1.198121882	0.627781827	0.535757568	1.189106885	0.763162473	1.154095188	0.860039238	1.019200856	0.777176939	1.256232524	0.950165633	0.98521552
mannose	1.011435974	1.590452432	3.083619799	2.071473231	0.806400591	1.033842354	0.926388166	1.122789225	1.390507762	0.601124362	1.252918338	0.268318009	0.686562606	0.7849803	0.656100945	1.07229988	0.949661194	0.988564026	0.79590718	1.233269231	1.027868249	2.001369335	0.877923765	1.279699932	0.65379288	0.49143499	1.302754482	0.712208436	1.058909555	0.904980232	0.916377224	0.527220823	1.358415141	1.062168281	0.945359941
malonate	1.343876416	0.893270819	0.826213918	1.300040873	1.345728243	0.993943336	1.206231249	1.032159889	0.986336957	1.437555323	0.882949252	1.064868911	0.752145937	0.944537518	1.025655475	2.131378592	1.143101686	1.132196553	0.88313659	0.636305298	0.848265339	1.061302477	0.99784555	0.939265403	0.762665555	0.726613909	0.838916297	0.643282839	1.00215445	1.098796204	1.024014579	1.108691829	0.893163441	1.152226535	0.729737057
pyruvate	0.759440241	1.040457273	1.109236498	1.136284326	1.081973001	1.064447628	1.35142855	0.829567407	0.855459001	1.221276072	0.729625925	1.421585671	0.905108589	1.271761384	1.107590299	0.825853509	0.959542727	0.847818529	0.806413204	1.11153784	0.836144504	1.123691561	0.899249539	1.138005839	0.862600521	1.293826537	0.876955451	1.707112528	0.825516737	1.188924632	0.871507201	1.086113961	0.92778053	1.099392678	0.927227232
arabinose	1.777018321	1.311658972	0.570972607	0.913220141	1.528207815	0.932906239	0.536418871	1.103766915	1.772074187	1.288088742	1.855679911	0.937995426	0.284978618	1.700376903	0.365625143	1.289933323	1	1.390460916	0.453246544	0.930383374	1.110148659	0.660503774	1.512777583	0.284978618	1.162441729	0.42167491	1.931142113	0.312948593	2.159920039	0.910101795	2.53986432	0.614817368	0.605372481	0.560789535	1.672180834
uridine 5'-monophosphate (UMP)	0.394690945	2.825254864	1.432437763	0.736971327	0.858501339	0.475603679	0.538115358	0.437202832	0.394690945	1.217594419	0.394690945	1.621867409	0.394690945	0.945507963	3.280869132	0.394690945	0.394690945	2.24331437	0.610722962	0.609591388	1.189180491	0.692533688	0.523903204	1	1.117008907	1.361460042	0.394690945	1.116007101	0.737064759	2.251048523	0.394690945	1.378433652	1.359253992	0.971191579	0.986151195
fructose	1.150014346	1.520738736	2.150060236	1.399378754	0.918652932	0.922145352	0.773714046	1.278079036	1.412953454	0.515980924	1.404299634	0.318657563	0.367025589	0.936260311	0.496262654	1.242818111	1.083553559	1.027677938	0.673767524	1.150652812	1.225388526	1.667978651	0.909605625	0.949811725	0.556277832	0.382086237	1.53024496	0.481279059	1.221744056	0.899898095	1.021720126	0.513041486	1.682168139	0.978279874	1.057739089
maltose	0.608776443	1.712239713	4.378774719	4.076003423	0.814570146	0.49923381	0.450932148	1.113941758	1.46026438	0.508880126	2.941875245	0.120808869	0.311415697	0.613626697	0.458978604	1.134126485	2.949099299	1.578609953	0.519561054	0.904036698	1.965538862	1.172929038	2.053707653	1.344381843	0.132750822	0.223284684	1.095963302	0.250986445	2.241610703	0.544586265	1.707229487	0.468521484	2.209267904	0.495190716	1.193040943
ribose	0.902682463	0.922117546	2.813325686	2.174345203	0.862315622	1.927541347	1.339459706	1.008431533	0.953070481	1.238100991	0.940080031	1.01468109	1.435300022	0.819874866	1.318253991	0.936029905	0.804950697	1.607760875	1.352664869	0.867404519	0.884049616	2.300680772	0.82221564	2.201824181	0.582283182	0.851199094	0.991568467	1.379542418	0.972690619	1.174847114	0.980312666	1.274405723	0.740646771	1.670855252	0.819445364
sucrose	3.981142898	1.629204385	0.999652481	7.722551934	2.320331189	2.073083502	8.784521588	0.413054554	0.287023385	1.10946499	0.339795605	1.255169761	0.506422346	0.287023385	0.451865298	1.543394278	0.355747722	0.305883861	1.32901578	0.307715925	0.287023385	0.860803611	0.287023385	1.000347519	0.611227888	0.287023385	0.287023385	0.287023385	1.208278366	0.321468216	0.489805558	1.170979159	1.14333962	0.287023385	0.855175834
allantoin	1.183240624	0.967761074	1.522178644	0.954006738	0.928766787	0.897371662	0.959248793	1.182313187	1.014676404	1.224996847	1.268534221	0.801586659	0.517668186	1.015399534	0.848789451	1.169061428	0.912466043	0.985323596	0.856274138	0.808152857	1.254498274	0.961515242	1.120823194	0.855406932	1.043061092	0.800188103	1.071981055	0.68235972	1.165738679	0.967182983	1.246841702	1.026923491	1.047729875	1.016637287	1.051902344
glycerate	1.048881596	0.897671079	1.088453842	1.909980249	1.001868574	0.959899612	0.516690941	1.144605832	1.078505205	0.419109867	1.554278853	0.631354208	0.574226154	0.837915147	0.37014614	1.278906984	1.045613198	0.550030772	0.561766304	1.257107072	1.38110569	0.80258374	1.244434169	1.896864959	2.855638347	0.49541605	0.874108335	0.365704018	1.04714575	0.616596767	0.775729971	0.444093277	1.402356354	1.061147564	0.998131426
N-acetylalanine	1.1015599	0.941723872	1.17267096	1.4548178	1.20441093	1.070320812	0.685339558	0.991052539	1.060305117	0.673494768	1.010636089	0.759866838	0.521372699	0.967729023	0.582987201	1.024667444	1.023449084	1.097440937	0.850918018	0.865523435	1.146769767	1.285583116	0.956862588	1.112702111	1.151227454	0.609558229	1.22076776	0.661437068	1.00421629	0.927196956	1.216043219	0.84208794	0.964030478	0.99578371	1.039298073
acetylphosphate	0.998694104	1.317673456	1.008093515	1.734953815	0.650786766	0.669825336	1.124487095	1.333533907	1.001305896	0.690304886	1.108377217	0.47820218	0.507853006	0.724891709	0.807624277	1.230337275	0.970042921	1.046322191	1.066318372	0.823665024	1.277303635	1.383755536	1.004489269	1.029076342	0.735965487	0.908915918	1.342594297	0.593513436	0.997017524	1.032057297	0.73199678	0.661889856	1.375120168	0.775443787	0.779285292
N-acetyl-glucosamine 1-phosphate	0.721760185	1.45739482	1.205722156	1.360215914	0.704264961	0.64360478	1.306344129	0.722844196	0.696170421	0.965218357	1.013119197	1.163685637	0.64009063	0.763738949	1.358852015	0.996010485	0.795264117	1.244106802	0.544506642	0.931742858	1.155204585	0.82514994	1.050095517	1.206592918	1.003989515	1.288244702	0.841858812	1.197520992	0.853622995	1.9357768	0.698271802	1.28445955	0.544506642	0.544506642	0.858514372
N-acetylglucosamine 6-phosphate	0.804751179	1.00470065	0.822726105	1.013563495	1.147829756	0.834306752	1.432766068	0.844688843	0.937262564	1.34951624	0.756683073	1.082081896	0.775882074	0.946915655	1.162602013	0.99529935	1.251475439	0.80791727	0.880708449	1.086766385	1.142265703	1.026862439	1.01828456	1.018570376	0.972838985	1.125884881	0.788925826	1.256299433	1.087720806	1.435478767	0.731930227	0.978221	0.846476043	0.95779112	0.829858742
beta-hydroxyisovalerate	1.10730403	1.235579383	1.088471587	1.072388961	1.26764914	1.084126487	1.127900713	1.151718574	1.140978866	1.188557045	0.937365172	1.158339679	0.708864789	0.92898962	0.855955445	0.914924668	0.890149391	0.958187129	0.752722269	0.804416601	1.116426415	0.902032611	1.030617717	0.955145926	1.4947134	1.028866944	0.921369472	0.852713454	0.918815547	1.146356066	1.010389553	0.955016149	0.989610447	1.037983207	0.89594041
methylsuccinate	2.383712233	0.888025131	1.038565379	0.992573303	1.149505071	0.741788138	0.809974902	1.179209105	1.820665544	1.007426697	1.264913315	0.909807263	0.531368033	1.540325802	0.789152187	1.813245735	1.092547544	0.612541703	0.807440334	0.788074307	1.204616771	1.980782052	0.970591436	0.856593734	1.440381177	0.767250214	1.593092338	0.773731958	1.899524355	1.448525543	1.449049675	0.92257997	1.500000689	0.830716346	0.808257182
ethylmalonate	0.850337592	1.140325849	1.032445799	0.500855078	0.781397908	1.163152635	0.972285607	0.732256922	0.9987885	1.128443747	0.632666294	1.197210958	0.559310785	0.991154307	0.91260393	1.151364455	1.898731283	1.404349622	0.839304075	0.921088723	0.962455162	1.775698605	0.974781858	0.62965962	1.123112448	0.901698893	1.097026586	1.131724555	1.056404845	2.444642053	1.0012115	1.412644875	1.027243404	1.313995801	0.897082716
suberate (C8-DC)	1.965307967	1.751368707	4.145285845	1.835949815	1.23642891	1.640226274	1.290714534	2.319532282	0.944711943	0.880080903	1.963454793	1.508979553	1.209025693	0.677404797	1.416970578	0.751344689	0.806252252	0.762367664	1.104456594	0.864863635	1.151966628	1.82367285	1.991485005	1.055288057	0.820076478	0.485155011	0.554566887	0.550959138	0.618487501	0.739467181	0.774260342	0.678747274	0.663542648	0.655411939	0.752644187
2-ketogulonate	0.751187501	2.634940116	0.725765906	0.434664297	1.930295626	0.434664297	0.434664297	0.434664297	5.630625127	0.434664297	2.076338831	0.434664297	0.434664297	0.434664297	0.434664297	0.434664297	1.047975787	0.434664297	0.434664297	0.461894448	1.15272209	0.434664297	1.502091779	0.434664297	0.700205476	0.434664297	1	0.434664297	0.434664297	0.434664297	0.834769812	0.434664297	0.434664297	0.434664297	0.568464116
glucuronate	1.083221972	1.294429308	0.839141666	0.87173669	1.101054466	1.005210304	1.096707835	1.325687994	1.163273478	0.919761626	1.303358118	0.738509614	1.017020642	1.060073962	0.693036439	1.092251282	1.192990115	0.687567033	0.794527453	1.089817294	1.237277702	0.876164977	0.956736258	0.959586379	0.840361801	0.835537794	1.166211537	0.609443873	1.208324239	0.846569255	1.083339745	0.744680951	0.994789696	0.613397926	1.033912518
glycerol 3-phosphate	0.786541816	1.253264697	0.309115721	0.203944224	1.757500573	0.668277363	0.702376253	1.474853488	1.178352378	1.050226143	0.990099425	2.439631961	0.813252994	1.172404723	0.548177779	1.009900575	0.434133705	0.389505677	0.466678338	1.028468127	1.123878297	0.828749702	1.346549477	0.628130761	7.317840987	1.616126077	1.139211239	0.640019858	1.470853579	0.982568434	1.096056973	0.793080165	0.267073584	1.036922103	1.30591845
maltotriose	1.111699277	1	1.945267011	5.541241576	1.17418582	0.270671181	0.270671181	0.505911942	0.820921539	0.270671181	1.137266534	0.270671181	0.270671181	0.270671181	0.270671181	0.735224727	8.286084375	1.432662046	0.270671181	0.270671181	1.179373943	0.49340318	0.766151901	0.444907393	0.270671181	0.270671181	0.270671181	0.270671181	0.270671181	0.270671181	0.818576003	0.270671181	1.912889911	0.270671181	0.741819256
ribitol	1.22818727	1.007685836	1.180891871	0.71572057	1.398131283	0.509151855	0.446950088	1.342094554	1.067475325	0.754892869	1.167041975	0.904835644	0.520719249	1.242579423	0.508759265	1.510388319	1.536303847	0.55219593	0.470664306	0.992314164	1.531749929	0.835156074	1.107201294	0.656533336	1.446970305	0.58798067	1.481352285	0.702230657	1.185281123	0.515976862	1.658646933	0.647725487	1.329762522	0.46262403	1.283164917
quinate	1.378720992	0.435943066	0.435943066	1.376902077	1.773943309	1.409790022	4.651046941	0.435943066	0.435943066	0.797536763	0.435943066	0.709511122	0.435943066	0.435943066	0.525672917	1	1.101970655	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.435943066	0.92752526	0.435943066	0.435943066	0.617208572
maleate	0.576550048	0.955709199	1.621488138	1.782572273	0.980290401	2.019249756	1.646676248	1.017538252	0.631808904	1.134465635	0.958568987	0.985782041	0.689346234	0.878055384	1.735374686	0.908018119	0.942215979	2.244680387	1.746378817	0.643475991	0.850428383	2.918709032	0.61713077	2.823014094	0.483424737	0.940231636	0.679927943	2.052583645	0.340808691	2.91630324	0.50080467	1.684625339	1.657041035	2.02705341	1.014217959
N-acetylaspartate (NAA)	1.288326979	1.14929316	0.37716766	1.21267056	1.296102865	0.659347883	0.56684638	1.082361538	0.866537412	1.000319609	0.853573025	0.786101538	0.430392128	1.361923483	0.764120396	1.383540584	1.91278311	1.872447894	0.68353349	0.946398142	1.863935152	0.672357084	0.932651894	1.036504482	1.615799603	0.504504278	1.593122033	0.905307	1.325141345	0.78637538	1.354670299	0.999680391	2.448834494	0.675720608	1.319444635
erythritol	1.166501515	0.673383539	0.529883904	0.529883904	1.457822429	0.529883904	0.529883904	0.926688701	0.833651916	0.572413088	0.891562568	0.703014921	0.529883904	0.956742018	0.529883904	1.211511169	1.067647134	0.529883904	0.529883904	0.663046119	1.043257982	0.529883904	1.119561187	0.529883904	2.44085231	0.529883904	1.295767219	0.529883904	0.529883904	0.529883904	1.111752183	0.529883904	0.612912506	0.529883904	1.132868139
ribonate	1.075588559	1.486398326	1.616406776	0.982517265	0.904569434	0.839005111	0.600912676	1.090725308	1.095549871	0.557825361	1.792630228	0.64880223	0.445979323	0.859415784	0.423305419	1.173210147	1.017482735	0.749236034	0.538908722	1.046821097	1.165518607	1.108424333	1.069964106	1.128199427	0.894098891	0.525423448	1.262961539	0.403940531	1.106540035	0.598875774	1.187699753	0.541416144	1.282619836	0.856487651	1.02625818
threonate	0.824715698	0.922251401	1.302887711	0.901809027	1.347894231	0.986145551	0.895157867	0.512776225	0.826535498	1.350153322	0.838473409	1.314220044	0.471217668	0.819488031	0.816141393	1.264777117	1.347875729	1.369535493	0.785282963	1.083547728	1.283024849	1.016614624	1.330752163	0.872135891	0.963415413	0.872360418	1.45886813	0.860028679	1.053396662	0.884790928	1.076164442	1.013854449	1.45714296	1.418019134	1.306245771
glycerol 2-phosphate	1.212389756	2.078162877	0.23416971	0.348167135	1.703508305	0.603141375	0.737648158	1.314654946	1.028775868	0.631813763	0.734387696	0.721620663	0.23416971	1.406741794	0.326127633	1.038760821	1.375236434	0.269363022	0.447772385	1.173057251	1.024504357	0.497707329	0.975495643	0.420324791	1.403878287	0.539224784	1.595302356	0.23416971	1.437935018	1.067762309	1.269812566	0.411703736	1.094422778	0.589441328	1.524746093
3-hydroxyglutarate	0.753230875	0.965744073	0.601678756	1.002012761	1.21464648	0.56849616	0.932044989	1.151893786	0.698698541	1.173940492	1.000635181	1.247461017	0.90433508	0.882782399	0.999364819	1.338776369	1.058443072	0.923994276	0.491045312	0.87960492	0.882993821	1.139085791	0.843230997	0.764653763	0.982666137	1.162978333	0.864395704	1.101476358	1.109176787	1.272551807	1.169505739	1.231152915	1.954659759	0.826374882	1.009422244
2-hydroxyadipate	1.093197815	0.725852225	0.985831288	0.93925213	0.943322314	1.177574489	1.246806341	1.360091493	0.704342158	1.775235799	0.892884665	1.504817692	0.643754607	1.007518972	1.437188511	1.420445149	0.965570725	1.268539461	1.204879264	0.709517792	0.868868876	1.454911857	0.460611818	1.314070481	0.947119879	1.574820416	0.84039411	1.586621523	0.803687071	0.862648201	1.044146497	1.886610551	1.653071419	0.841251725	0.981512753
3-hydroxy-2-ethylpropionate	1.595658955	0.665118468	2.004009116	3.218154531	0.695792127	1.004853279	1.454469707	0.563347913	1.047549756	1.000934731	1.399413803	1.464549101	0.467309519	0.970490509	1.128385663	0.864352343	0.60474324	0.362408352	0.892435775	1.02820683	1.590433972	4.810326643	0.999065269	3.056537058	0.532143681	1.22838638	0.763983319	3.139310352	0.790315782	0.919552401	0.625243919	1.157792134	0.691063001	2.374505889	0.702430715
4-imidazoleacetate	1.8919892	1.454749637	0.65134667	0.366627842	1.864744555	0.416698075	0.289907088	2.377397473	2.404428947	0.272311098	2.007435884	0.517819294	0.184664279	1.82351487	0.192319819	2.285719033	1.587870933	0.288697764	0.320521955	1.484217591	2.362764003	0.528630262	1.34865333	0.336119966	1.68542497	0.290266157	2.233323364	0.283019128	2.065253249	0.51778444	1.744975266	0.555052211	2.775246465	0.316432786	1.93931657
sebacate (C10-DC)	1.03443266	1.0242074	1.119610793	0.969722185	1.173745644	1.072456538	0.740084163	0.982451397	0.978210865	0.918340728	1.322400366	1.017548603	0.500502694	1.270573338	1.453662624	1.12167679	0.851311004	0.497048575	1.514479121	0.866117638	1.128527905	1.223356247	1.041744578	0.792828989	0.879976008	0.670070644	1.322270884	0.429575185	1.2825447	0.833215911	0.747814993	0.56331664	0.384406954	1.228861131	1.103842565
alpha-hydroxyisovalerate	0.822279151	0.862227402	1.702441864	1.056249198	1.088503221	0.678300868	0.989196397	1.099907374	0.946299757	1.373009074	1.036948767	1.26108463	0.566349826	0.765134027	0.873362544	0.909489346	0.898478793	1.070271601	0.56983997	0.871123197	1.11168553	0.948010648	1.224956195	1.087010478	1.317302564	1.124323914	1.25184353	1.300282543	0.995226163	1.361754941	0.776073653	0.933841025	1.348498041	1.004773837	0.932960498
erythronate*	1.158342343	1.016517631	1.001939512	1.124486082	0.963773725	0.701218642	0.697134233	1.021698569	1.168080943	0.730168412	1.300756358	1.063198936	0.622926576	0.887468634	0.524237149	1.259809023	1.273017077	0.702000332	0.567816999	0.858297887	1.256679402	0.998060488	1.187477534	1.095106003	1.493690949	0.694145017	1.239690345	0.735989144	1.150809469	0.910438135	1.157034819	0.824250111	1.133900558	0.81163819	0.944524736
cytidine-5'-diphosphoethanolamine	0.517997198	0.517997198	1	0.517997198	0.517997198	1.017626285	1.104838352	0.801387277	0.517997198	1.371343973	0.517997198	0.593023035	0.517997198	0.517997198	1.280936349	0.517997198	0.831136388	1.08856257	1.459849479	0.859864696	0.900455874	0.517997198	0.517997198	0.517997198	0.74829285	0.917682714	0.517997198	1.111007551	0.710491444	1.566716756	0.517997198	1.121044389	1.116555393	0.882303337	0.517997198
adenosine 3'-monophosphate (3'-AMP)	0.847713003	0.931849215	0.878546052	0.697124618	0.997640275	0.769801046	1.732121096	3.849490757	2.306523651	1.002359725	1.872708305	0.943490475	2.190880026	0.900501559	0.444031678	1.957520723	0.282595664	0.606582308	0.316995631	0.680905997	1.180033501	0.866921357	1.081115558	1.389055302	1.113557769	1.093801126	1.021418445	0.521683019	2.368727363	1.910018495	1.999526619	1.366109598	0.241047504	0.657301389	1.692328051
gulonate*	1.110190941	1.012694281	1.297248105	0.964204695	1.320978288	0.803476666	0.68723532	1.032780752	1.497849173	0.9108338	1.157323776	0.908750609	0.580321994	1.297778832	0.803046098	1.642174163	1.239711404	0.734389454	0.568469854	0.924156665	1.256002772	1.092907194	1.023160314	0.900082833	1.22156652	0.966082387	1.249483232	0.80651482	1.36484387	0.894487748	0.987305719	1.169627207	0.921121964	0.689241952	1.230413892
cholesterol sulfate	0.784664948	0.645963678	1.112257949	1.110225442	0.908060201	0.560508541	0.849380224	0.697391617	0.560508541	1	1.005537543	0.873424635	0.694840614	0.818360307	0.68410428	0.95900421	1.09471894	1.919805875	1.094055265	1.084383577	1.425602666	1.350697205	0.77446785	0.842065967	1.383369398	0.74133938	0.836390158	0.656174602	1.161314631	1.037670499	0.706130011	1.222414258	1.400313863	1.209949602	1.09225781
sedoheptulose-7-phosphate	0.935190084	0.668132349	0.881476413	1.255853375	1.312117173	1.381085953	1.851129964	1.096615451	1.184180076	0.942265263	0.818821475	1.601490974	1.020051633	0.735667706	0.8802821	0.898502894	0.850452521	0.859469953	1.25956772	1.136403958	0.603416736	1.09142254	0.80567682	0.928434198	0.979948367	1.505965741	0.670216212	1.216100321	1.190222755	1.366518388	0.745962418	1.045303804	0.69908389	1.203850473	1.053050759
adenosine 2'-monophosphate (2'-AMP)	1.915275219	1.125835661	0.822584751	0.920479597	1.423599901	0.750354278	0.734993653	1.142474627	0.733224926	0.348128132	1.031393541	0.742872687	0.358960521	0.775664341	0.969338443	1.107475211	1.03685043	0.661753653	0.795269498	1.180091317	1.140008064	1.121915144	0.789713762	1.050288025	0.904361056	0.448717276	1.080030044	0.611400543	1.030661557	1.053656281	1.251525876	1.140811681	1.269274757	0.914559025	1.36556237
N6-acetyllysine	1.266925995	0.911471097	0.985755578	0.587243586	1.526156085	0.75415479	0.587243586	1.028912618	0.913510013	0.764065517	1.290529438	1.051020857	0.951481812	1.179972255	1	1.502832493	0.68310059	0.95687894	0.767491694	0.762178521	1.112955907	1.47710618	0.74092183	0.891397776	1.71084583	0.906269864	1.54750073	0.948559366	1.380361648	1.205302779	1.872903615	0.793241995	1.48394654	1.193752923	1.190330744
mannitol/sorbitol	1.014150817	1.663147844	2.487740028	1.067434449	1.239658191	0.76251888	0.702027552	1.556621659	0.966049675	0.985849183	1.050549163	0.745145045	0.43131832	1.147968848	0.654645511	1.671723057	1.24829182	0.612951815	0.623347202	0.984202775	1.45809029	1.676300017	1.144301798	0.808447219	0.724937188	0.515922192	1.543707507	0.959921059	1.371298529	0.880440075	1.683298204	0.84568787	1.789333736	0.824095069	1.303748907
N-acetylserine	1.179118092	1.182823061	1.098295096	1.718014028	1.130180122	0.826189811	0.544164865	0.826658104	0.896774781	0.747210975	1.052826388	0.78097992	0.465987294	1.032526447	0.728371265	0.891426108	0.976203623	0.999116658	0.747143079	0.775111101	1.000883342	1.193294505	1.068420066	1.227128205	1.038661508	0.553427197	1.256186825	0.978609574	0.919086872	1.22208585	1.317866847	1.010724315	0.961901134	1.04328435	0.876705048
2-hydroxyglutarate	1.092180137	0.729257866	0.940951156	0.358885538	1.263732078	0.327310433	0.66065148	1.534703402	0.707656129	1.429302444	1.151426766	1.378233992	0.432918905	1.381036025	0.535424676	2.144377808	1.023062317	0.527538439	0.315449618	1.236821695	1.368982375	0.438776188	1.101687858	0.393732196	1.293679433	0.976937683	1.043217623	1.161494492	1.385205044	0.841754481	1.174908555	0.592742796	2.410246572	0.683173027	0.925180177
2S,3R-dihydroxybutyrate	1.088876465	0.546301095	0.822853267	1.58291979	0.918466573	0.729520009	2.188630978	1.026022744	1.007412285	0.487041415	0.681829147	3.085573034	1.80310023	0.77543315	0.485040626	0.863347533	0.897195206	1.480455556	0.695022434	0.839880123	1.104172709	0.450773496	1.359705529	1.403632638	0.944635189	1.261673114	1.328953545	1.32990768	1.384355817	1.505041137	0.428282926	1.054100766	1.305734176	0.6297882	0.690618428
2,4-dihydroxybutyrate	1.079881887	1.02164664	1.30431439	1.17650834	1.255010022	0.674914362	1.03482146	1.257481361	1.160318583	0.730172851	1.140143656	1.066911902	0.473846862	0.938494986	0.744602127	1.28639809	1.093976641	0.540319098	0.647981129	0.84049651	1.133241724	0.957995415	1.183159987	1.183268464	1.495176556	0.723797548	1.38351481	0.688958211	0.993819531	0.7117075	0.929089595	0.900398911	0.840128051	0.677424486	1.006180469
2R,3R-dihydroxybutyrate	0.594166393	0.71620772	1.076208508	1.269168905	1.11244846	0.861386067	1.196216711	1.842021152	0.950369184	0.909294476	0.758969621	1.327953442	1.491212407	0.861163386	0.34423501	0.997446942	0.978600924	1.131082155	0.730862167	0.935823488	1.067883365	0.77377114	1.267354318	1.174066736	0.969422346	0.874986147	1.571883846	1.096727218	1.867340439	1.00436143	0.724988581	0.670383186	1.16839408	0.886580032	1.013551401
2,3-dihydroxyisovalerate	1.192414951	1	0.490848665	0.490848665	1.261286873	0.490848665	0.490848665	0.719618514	0.866628762	0.490848665	1.032767467	0.490848665	0.490848665	0.743146652	0.490848665	2.063348631	1.082856137	0.490848665	0.490848665	0.739518607	0.490848665	0.490848665	0.994767765	0.490848665	1.602823918	0.490848665	2.155491478	0.490848665	0.615102411	0.490848665	0.873857775	0.490848665	0.490848665	0.490848665	1.17953404
3-methylglutaconate	1	0.7816047	0.805343146	0.836520809	1.225148066	0.695774333	0.916851583	0.943224086	0.950104564	1.353666129	1.564542392	0.949905014	1.171437238	1.035823183	0.658290896	1.876430772	1.064167239	0.612218834	0.561038298	0.738158714	1.284318577	1.04758864	1.455197075	0.755511566	0.909037212	1.115236028	0.561038298	0.909691735	1.552250124	1.155010297	1.354695806	0.975088201	1.110071678	1.122890758	0.928888428
sedoheptulose	1.43642155	0.898498756	0.956692423	0.996125264	1.441686134	0.883678588	1.039183033	1.344002258	2.018536333	0.586771007	1.264642851	1.138797312	0.725478134	1.147738174	0.445812349	1.168266958	1.166479068	0.664139078	0.677877861	1.085692092	1.003874736	1.091971384	0.898245791	0.801299915	1.165264998	0.866667846	1.203379038	0.601151253	1.457935133	0.954233433	0.958211329	0.688375014	1.188304395	0.900271618	1.437349824
UDP-N-acetylglucosamine/galactosamine	0.272642424	1.109663768	1.603195231	1.64592547	0.66267729	0.600786855	1.178476696	0.580380508	0.272642424	0.841573608	0.272642424	0.75751187	0.272642424	0.272642424	1.519809975	0.716633055	0.787561894	1.297634095	0.961905949	0.67748359	1.244314121	1.291357566	0.753188492	1.183975016	0.487570287	0.779983266	0.272642424	1.241755699	0.383895669	1.736965649	0.272642424	1.038094051	1.051013324	1.759121693	0.645409208
2-O-methylascorbic acid	1.082401105	0.91773128	1.118993431	1.356792531	1.289127064	0.722306201	0.799117085	1.000658699	0.996180355	1.029345349	0.96234972	0.868111574	0.46479974	1.160428322	0.644572977	1.203935531	1.178719642	0.868531171	0.510203614	0.998892966	1.135016922	0.894205728	1.146571433	1.132599918	0.999341301	0.685374355	1.277381886	0.682779599	1.177302309	1.082719476	1.186510368	0.880323815	1.17821916	0.920136499	1.130471094
mannonate*	0.893180822	1.960617444	1.633365914	1.096029234	1.49456329	0.639999296	0.914783252	0.881424383	2.642064721	0.694963413	2.326987364	0.961346189	0.415221591	0.73728913	0.74664976	1.015947519	1.220643684	0.613906749	0.541502752	1.258565227	1.340772949	1.301788403	1.294690442	1.000886541	0.978839607	0.882347202	1.133214635	1.050460265	1.007887994	1.042145732	0.767339233	0.999113459	0.950880289	0.575812618	1.135485053
3-hydroxyadipate	1.192838532	1.537556548	0.488289193	0.488289193	1.477650933	0.669760482	0.488289193	1.546789164	0.931622143	0.772508641	0.938169033	0.882923324	1.414281778	1.120146076	0.776080307	1.354111077	0.940551306	0.488289193	0.488289193	0.488289193	0.868971507	0.488289193	2.614996111	0.739861389	1.843708254	0.812689876	1	1.070522949	0.906236811	0.488289193	2.987834015	2.13771839	0.936609918	0.488289193	1.471794657
N-acetyltaurine	1.11149697	0.991337233	0.491147882	0.457907734	1.340556689	1.526297311	0.807949023	1.536607688	1.214645442	1.231087343	0.71218652	0.910142854	0.917252688	1.502412899	0.629148608	1.098496245	1.885886316	0.967731586	1.071736078	0.799735962	1.050752404	0.991797459	1.008202541	0.36601113	2.491243872	0.962248322	1.268059267	0.68539085	1.341773001	0.963451484	1.623265606	1.177030517	0.911827281	0.616788254	1.167770771
2-ketogluconate	0.973843937	3.600451629	0.106429992	0.106429992	1.313104826	0.106429992	0.106429992	0.267404043	4.753289167	0.106429992	3.561576742	0.106429992	0.106429992	0.106429992	0.106429992	0.292408703	1.026156063	0.106429992	0.106429992	1.498597153	1.548036596	0.106429992	1.477497165	0.106429992	0.687372821	0.106429992	0.87706204	0.106429992	0.106429992	0.106429992	0.485873474	0.106429992	0.106429992	0.106429992	0.945986983
arabonate/xylonate	2.043255944	2.470816022	1	1.591044352	3.135071352	0.550973196	0.618474938	0.937926118	0.736581067	1.256614911	0.918130303	0.863099216	1.879059811	0.613681657	0.793958266	0.997221423	0.653911334	0.403349451	0.811371311	0.403349451	1.124678314	1.853055915	1.099737994	2.146657756	1.042886391	0.477828598	1.77378101	1.97643386	0.813695627	2.253815528	1.033763503	0.989843257	1.081673031	0.736660327	0.653229198
ribulose/xylulose	1.310421584	0.995191304	0.879885293	1.147997394	1.111817488	1.238409342	0.629258933	1.261913832	1.098708529	1.052764216	0.942048854	0.702625057	0.484509992	1.172148585	0.079158823	1.004808696	1.046915004	1.084932048	0.775426484	0.876195154	0.783240163	1.20962487	0.960697554	1.110366445	0.079158823	0.638068868	0.079158823	0.079158823	1.348096722	0.838255584	1.209697386	0.079158823	0.86085843	0.982024842	1.048443238
3-hydroxyhexanoate	0.602752182	1.116366257	1.014561106	0.675044455	0.988713762	1.423181377	1.016840446	0.631893254	0.73831636	2.211404785	0.522130618	1.477639024	0.780861354	0.722777239	1.49926851	0.731358444	0.905152764	1.589658099	1.320747117	0.549641664	0.981514711	1.620198836	1.011286238	0.64803454	1.291571021	1.277911143	0.935345942	1.310479308	0.951596347	1.796611973	1.358178414	2.044913245	0.672400043	1.04616338	0.869562992
arabitol/xylitol	1.179294654	1.015563001	1.677216135	1.458155943	0.887744276	1.325027426	0.800129353	1.010028991	0.839783013	1.030848157	0.932699407	1.392315537	0.74532368	0.97969168	0.80409985	1.029868535	1.224968667	1.235644191	0.936408934	0.724707003	1.132641711	1.811665686	0.968966922	1.474306532	0.778880244	0.638510891	1.277652134	0.762349179	1.003861163	0.996138837	1.328576996	0.971748605	0.914205861	1.211479562	0.982359636
citraconate/glutaconate	1.757769551	1.046003717	0.941209579	1.586418671	1.458342176	0.73349622	0.718641756	2.504110605	1.155616166	0.551941258	2.06011172	1.606132045	0.569881212	0.920547675	1.564333049	1.049499807	0.607560377	0.704633404	1.458169632	1.141634572	0.664273812	1.080453449	1.725898751	1.16182867	0.953996283	0.536543327	0.933823407	0.864630525	1.105226881	0.59899131	0.494164878	1.154797736	0.923766957	1.256960348	0.653368482
2-hydroxybutyrate/2-hydroxyisobutyrate	1.186387413	0.986135229	0.945606752	0.926927778	1.29841263	0.616789166	0.851564082	1.809395195	0.909585919	0.9488852	1.102636071	1.495671576	1.017615508	0.884166233	0.823726622	1.288606043	1.052209395	1.018842925	0.510121001	0.891378641	1.825631193	0.858420718	1.388845093	0.889478517	1.818811914	0.901116149	1.395164214	1.000651954	1.618290232	1.298796272	1.127758983	0.999348046	1.313552254	0.701066459	0.983641853
2,3-dihydroxy-2-methylbutyrate	0.903464463	1.500272881	0.775300615	2.456889102	0.992748266	2.062201183	1.352068687	0.671198753	0.539999725	1.543691042	0.488010499	2.015547296	0.98182546	0.91451055	1.972582761	0.735312987	1.294771749	1.81694435	1.575735317	0.504153263	1.007251734	1.822625962	1.106368804	1.496407543	0.646773054	0.631247427	0.694939891	1.78383337	0.9528373	2.492061579	0.743903347	2.051875657	0.461017577	0.864985511	0.819196876
2-hydroxyheptanoate*	1.073538589	1.031352102	4.240845466	1.998379132	1.185195663	1.23943193	0.471034261	2.099554185	1.388796911	0.710284392	3.914884512	1.069598256	0.935245964	1.053961526	0.858408444	0.502395555	0.995607213	1.200857926	0.808796809	0.543727179	0.811854704	1.226283187	1.041896426	1.559251561	0.686112317	0.379682465	0.732814152	0.910337502	0.570962256	1.344441097	0.783493088	0.599319787	0.522250423	0.780373913	1.063499829
lyxonate	1.237473542	1.606915384	5.583299059	4.318257206	1.390806783	0.983536564	0.682172826	1.178089809	1.351684091	0.526562117	1.807219369	0.675220766	0.619207104	0.96777277	0.439443142	1.016463436	1.917319643	0.853709575	0.516104711	1.170994144	1.38389242	2.377575645	1.290109843	2.167051478	0.592953206	0.41027123	1.249788329	0.615131507	0.980846505	0.833580163	0.965825518	0.867677324	1.177647958	0.77610234	1.252300731
2-hydroxysebacate	0.379551529	1.232091823	2.955210756	1.588068543	1	0.379551529	0.379551529	2.228395062	0.605615143	0.379551529	1.78148611	0.927001979	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.757078228	0.791679683	1.003592627	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.379551529	0.768139586
2,6-dihydroxybenzoic acid	2.339872848	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	2.554907364	0.342290376	2.942061175	1.406783268	0.342290376	0.407099784	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.342290376	0.428224508	0.342290376	0.593216732	0.342290376	3.265622527	0.342290376	0.388747306	0.342290376	0.342290376
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PLATFORM	KEGG	PUBCHEM	INCHIKEY	SMILES
ribose 5-phosphate	Polar	C00117	439167	KTVPXOYAKDPRHY-TXICZTDVSA-N	O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
homocarnosine	Polar	C00884	89235,10243361	CCLQKVKJOGVQLU-UHFFFAOYSA-N	NCCCC(NC(CC1=CN=CN1)C(O)=O)=O
2-methylcitrate	Polar	C02225	12898022	YNOXCRMFGMSKIJ-UHFFFAOYSA-N	CC(C(CC(O)=O)(C(O)=O)O)C(O)=O
alpha-ketoglutarate	Polar	C00026	51	KPGXRSRHYNQIFN-UHFFFAOYSA-N	O=C(C(O)=O)CCC(O)=O
3-hydroxyisobutyrate	Polar	C01188,C06001	11966314	DBXBTMSZEOQQDU-UHFFFAOYSA-N	CC(C(O)=O)CO
3-hydroxy-3-methylglutarate	Polar	C03761	1662,5459993	NPOAOTPXWNWTSH-UHFFFAOYSA-N	CC(CC(O)=O)(CC(O)=O)O
adenosine 5'-monophosphate (AMP)	Polar	C00020	6083	UDMBCSSLTHHNCD-UHFFFAOYSA-N	NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(O)=O
allantoic acid	Polar	C00499	203	NUCLJNSWZCHRKL-UHFFFAOYSA-N	OC(C(NC(N)=O)NC(N)=O)=O
ribose 1-phosphate	Polar	C00620	439236	YXJDFQJKERBOBM-TXICZTDVSA-N	O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O
phenylpyruvate	Polar	C00166	997	BTNMPGBKDVTSJY-UHFFFAOYSA-N	O=C(C(O)=O)CC1=CC=CC=C1
succinate	Polar	C00042	1110	KDYFGRWQOYBRFD-UHFFFAOYSA-N	OC(CCC(O)=O)=O
3-hydroxybutyrate (BHBA)	Polar	C03197,C01089	94318,441,92135	WHBMMWSBFZVSSR-UHFFFAOYSA-N	CC(O)CC(O)=O
cytidine 5'-monophosphate (5'-CMP)	Polar	C00055	6131	IERHLVCPSMICTF-UHFFFAOYSA-N	NC1=NC(N(C2OC(C(C2O)O)COP(O)(O)=O)C=C1)=O
glucosamine-6-phosphate	Polar	C00352	440997	XHMJOUIAFHJHBW-UHFFFAOYSA-N	NC1C(OC(C(C1O)O)COP(O)(O)=O)O
glucose 6-phosphate	Polar	C00092	5958	NBSCHQHZLSJFNQ-UHFFFAOYSA-N	OC1OC(C(C(C1O)O)O)COP(O)(O)=O
fumarate	Polar	C00122	444972	VZCYOOQTPOCHFL-OWOJBTEDSA-N	OC(/C=C/C(O)=O)=O
gluconate	Polar	C00257	10690,3085666	RGHNJXZEOKUKBD-SQOUGZDYSA-N	OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O
glutarate (C5-DC)	Polar	C00489	743,4418048	JFCQEDHGNNZCLN-UHFFFAOYSA-N	OC(CCCC(O)=O)=O
myo-inositol	Polar	C00137	892	CDAISMWEOUEBRE-GPIVLXJGSA-N	O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O
inositol 1-phosphate (I1P)	Polar	C01177	440194	INAPMGSXUVUWAF-PTQMNWPWSA-N	O[C@@H]1[C@H]([C@@H]([C@H]([C@H]([C@H]1O)O)OP(O)(O)=O)O)O
2-aminoadipate	Polar	C00956	92136	OYIFNHCXNCRBQI-UHFFFAOYSA-N	OC(CCCC(N)C(O)=O)=O
methylmalonate (MMA)	Polar	C02170	487	ZIYVHBGGAOATLY-UHFFFAOYSA-N	O=C(C(C(O)=O)C)O
orotate	Polar	C00295	967	PXQPEWDEAKTCGB-UHFFFAOYSA-N	O=C(C1=CC(O)=NC(O)=N1)O
lactate	Polar	C00186	612	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	CC(O)C(O)=O
salicylate	Polar	C00805	338	YGSDEFSMJLZEOE-UHFFFAOYSA-N	OC1=C(C(O)=O)C=CC=C1
glucose	Polar	C00031	5793	WQZGKKKJIJFFOK-DVKNGEFBSA-N	O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
mannose	Polar	C00159,C02209,C00936	82308,439680,185698,18950	WQZGKKKJIJFFOK-DXQLJALPSA-N	O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)[C@H]1O
malonate	Polar	C00383	867	OFOBLEOULBTSOW-UHFFFAOYSA-N	O=C(O)CC(O)=O
pyruvate	Polar	C00022	1060	LCTONWCANYUPML-UHFFFAOYSA-N	CC(C(O)=O)=O
arabinose	Polar	C00216	66308	SRBFZHDQGSBBOR-SQOUGZDYSA-N	O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O
uridine 5'-monophosphate (UMP)	Polar	C00105	6030	DJJCXFVJDGTHFX-XVFCMESISA-N	O[C@]1([H])[C@@](O)([H])[C@](COP(O)(O)=O)([H])O[C@]1(N(C=C2)C(NC2=O)=O)[H]
fructose	Polar	C00095	2723872	RFSUNEUAIZKAJO-ARQDHWQXSA-N	OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O
maltose	Polar	C00208	10991489	GUBGYTABKSRVRQ-ASMJPISFSA-N	O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)O)O)O
ribose	Polar	C00121	5779	PYMYPHUHKUWMLA-LMVFSUKVSA-N	O=C[C@@H]([C@@H]([C@@H](CO)O)O)O
sucrose	Polar	C00089	5988	CZMRCDWAGMRECN-UGDNZRGBSA-N	OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O
allantoin	Polar	C02348,C01551,C02350	439714,204,439713	POJWUDADGALRAB-UHFFFAOYSA-N	O=C(N1)C(NC(N)=O)NC1=O
glycerate	Polar	C00258	439194,752	RBNPOMFGQQGHHO-UHFFFAOYSA-N	O=C(O)C(O)CO
N-acetylalanine	Polar	C02847	88064	KTHDTJVBEPMMGL-VKHMYHEASA-N	O=C(O)[C@@H](NC(C)=O)C
acetylphosphate	Polar	C00227	186	LIPOUNRJVLNBCD-UHFFFAOYSA-N	O=P(O)(O)OC(C)=O
N-acetyl-glucosamine 1-phosphate	Polar	C04256	440364	FZLJPEPAYPUMMR-FMDGEEDCSA-N	O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(O)=O)[C@@H]1NC(C)=O
N-acetylglucosamine 6-phosphate	Polar	C00357	439219	BRGMHAYQAZFZDJ-FMDGEEDCSA-N	O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
beta-hydroxyisovalerate	Polar		69362	AXFYFNCPONWUHW-UHFFFAOYSA-N	CC(C)(O)CC(O)=O
methylsuccinate	Polar		10349	WXUAQHNMJWJLTG-UHFFFAOYSA-N	CC(C(O)=O)CC(O)=O
ethylmalonate	Polar		11756	UKFXDFUAPNAMPJ-UHFFFAOYSA-N	CCC(C(O)=O)C(O)=O
suberate (C8-DC)	Polar	C08278	10457	TYFQFVWCELRYAO-UHFFFAOYSA-N	OC(CCCCCCC(O)=O)=O
2-ketogulonate	Polar	C15673	102424	VBUYCZFBVCCYFD-NUNKFHFFSA-N	OC[C@H](O)[C@@H](O)[C@H](O)C(C(O)=O)=O
glucuronate	Polar	C16245	441478,23677976,94715,65041,444791	AEMOLEFTQBMNLQ-QIUUJYRFSA-N	O[C@@H]1O[C@H]([C@](O)=O)[C@@H](O)[C@H](O)[C@H]1O
glycerol 3-phosphate	Polar	C0093	754	AWUCVROLDVIAJX-UHFFFAOYSA-N	O=P(O)(OCC(CO)O)O
maltotriose	Polar	C01835	439586	FYGDTMLNYKFZSV-DZOUCCHMSA-N	O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
ribitol	Polar	C00379,C01904,C00474,C00532	6912	HEBKCHPVOIAQTA-ZXFHETKHSA-N	OC[C@@H](O)[C@@H](O)[C@@H](O)CO
quinate	Polar	C00296	6508	AAWZDTNXLSGCEK-WYWMIBKRSA-N	O[C@@]1([C@](O)(C[C@@](C(O)=O)(C[C@]1(O)[H])O)[H])[H]
maleate	Polar	C01384	444266	VZCYOOQTPOCHFL-UHFFFAOYSA-N	O=C(C=CC(O)=O)O
N-acetylaspartate (NAA)	Polar	C01042	65065	OTCCIMWXFLJLIA-BYPYZUCNSA-N	OC([C@@H](NC(C)=O)CC(O)=O)=O
erythritol	Polar	C00503	222285	UNXHWFMMPAWVPI-UHFFFAOYSA-N	OCC(O)C(CO)O
ribonate	Polar	C01685	5460677	QXKAIJAYHKCRRA-BXXZVTAOSA-N	OC([C@H](O)[C@H](O)[C@H](O)CO)=O
threonate	Polar	C01620	151152,5460407	JPIJQSOTBSSVTP-UHFFFAOYSA-N	O=C(O)C(O)([H])C([H])(O)CO
glycerol 2-phosphate	Polar	C02979	3611397,2526	DHCLVCXQIBBOPH-UHFFFAOYSA-N	OCC(OP(O)(O)=O)CO
3-hydroxyglutarate	Polar		181976	ZQHYXNSQOIDNTL-UHFFFAOYSA-N	O=C(O)CC(O)CC(O)=O
2-hydroxyadipate	Polar	C02360	193530	OTTXIFWBPRRYOG-UHFFFAOYSA-N	O=C(O)C(O)CCCC(O)=O
3-hydroxy-2-ethylpropionate	Polar		188979	ZMZQVAUJTDKQGE-UHFFFAOYSA-N	O=C(O)C(CC)CO
4-imidazoleacetate	Polar	C02835	96215	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	O=C(O)CC1=CNC=N1
sebacate (C10-DC)	Polar	C08277	5192	CXMXRPHRNRROMY-UHFFFAOYSA-N	OC(CCCCCCCCC(O)=O)=O
alpha-hydroxyisovalerate	Polar		99823	NGEWQZIDQIYUNV-UHFFFAOYSA-N	OC(C(O)=O)C(C)C
erythronate*	Polar		2781043	JPIJQSOTBSSVTP-PWNYCUMCSA-N	OC[C@@H](O)[C@@H](O)C(O)=O
cytidine-5'-diphosphoethanolamine	Polar	C00570	123727	WVIMUEUQJFPNDK-UHFFFAOYSA-N	OC1C(N(C=CC(N)=N2)C2=O)OC(COP(OP(OCCN)(O)=O)(O)=O)C1O
adenosine 3'-monophosphate (3'-AMP)	Polar	C01267	41211	LNQVTSROQXJCDD-KQYNXXCUSA-N	NC1=NC=NC2=C1N=CN2[C@@]([C@@]([C@@]3(OP(O)(O)=O)[H])(O)[H])(O[C@](CO)3[H])[H]
gulonate*	Polar	C00800	152304	RGHNJXZEOKUKBD-NRXMZTRTSA-N	OC([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)=O
cholesterol sulfate	Polar	C18043	65076	BHYOQNUELFTYRT-UHFFFAOYSA-N	CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CCC(OS(=O)(O)=O)C3)C)C4CC1
sedoheptulose-7-phosphate	Polar	C05382	616	JDTUMPKOJBQPKX-UHFFFAOYSA-N	OP(OCC(C(C(C(C(CO)=O)O)O)O)O)(O)=O
adenosine 2'-monophosphate (2'-AMP)	Polar	C00946	94136	QDFHPFSBQFLLSW-KQYNXXCUSA-N	NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](OP(O)(O)=O)([H])[C@@](O)([H])[C@](CO)([H])O3
N6-acetyllysine	Polar	C02727	92832	DTERQYGMUDWYAZ-ZETCQYMHSA-N	N[C@@H](CCCCNC(C)=O)C(O)=O
mannitol/sorbitol	Polar	C00392,C00794	5780,6251	FBPFZTCFMRRESA-UHFFFAOYSA-N	OCC(O)C(O)C(O)C(O)CO
N-acetylserine	Polar		65249	JJIHLJJYMXLCOY-BYPYZUCNSA-N	OC[C@@H](C(O)=O)NC(C)=O
2-hydroxyglutarate	Polar	C02630	43	HWXBTNAVRSUOJR-UHFFFAOYSA-N	O=C(O)CCC(O)C(O)=O
2S,3R-dihydroxybutyrate	Polar		10964471	LOUGYXZSURQALL-GBXIJSLDSA-N	C[C@@H](O)[C@H](O)C(O)=O
2,4-dihydroxybutyrate	Polar		192742	UFYGCFHQAXXBCF-UHFFFAOYSA-N	OCCC(O)C(O)=O
2R,3R-dihydroxybutyrate	Polar		13120901	LOUGYXZSURQALL-PWNYCUMCSA-N	OC([C@H](O)[C@H](O)C)=O
2,3-dihydroxyisovalerate	Polar	C04039	677	JTEYKUFKXGDTEU-UHFFFAOYSA-N	OC(C(O)C(C)(O)C)=O
3-methylglutaconate	Polar		1551553	WKRBKYFIJPGYQC-DUXPYHPUSA-N	OC(C/C(C)=C/C(O)=O)=O
sedoheptulose	Polar	C02076	5459879	HSNZZMHEPUFJNZ-SHUUEZRQSA-N	OCC([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=O
UDP-N-acetylglucosamine/galactosamine	Polar	C00203,C00043	44576,1167	LFTYTUAZOPRMMI-HEXNZZLISA-N	O[C@]1([H])[C@@](O)([H])[C@](COP(O)(OP(O)(O[C@H]2[C@H](NC(C)=O)[C@@H](O)[C@H](O)C(CO)O2)=O)=O)([H])O[C@]1(N(C=C3)C(NC3=O)=O)[H]
2-O-methylascorbic acid	Polar		54726398	RMHBODZVODTFAH-UHFFFAOYSA-N	OC1=C(OC)C(C(C(CO)O)O1)=O
mannonate*	Polar		3246006	RGHNJXZEOKUKBD-MBMOQRBOSA-N	O=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
3-hydroxyadipate	Polar		151913	YVOMYDHIQVMMTA-UHFFFAOYSA-N	OC(CC(O)=O)CCC(O)=O
N-acetyltaurine	Polar		159864	CXJAAWRLVGAKDV-UHFFFAOYSA-N	O=S(CCNC(C)=O)(O)=O
2-ketogluconate	Polar		3035456	VBUYCZFBVCCYFD-JJYYJPOSSA-N	OC[C@@H](O)[C@@H](O)[C@H](O)C(C(O)=O)=O
arabonate/xylonate	Polar	C00502,C05411	122045,6602431	QXKAIJAYHKCRRA-JJYYJPOSSA-N	OC([C@H]([C@@H]([C@@H](CO)O)O)O)=O
ribulose/xylulose	Polar		5289590,151261	LQXVFWRQNMEDEE-UHFFFAOYSA-N	OC1(CO)OCC(O)C1O
3-hydroxyhexanoate	Polar		151492	HPMGFDVTYHWBAG-UHFFFAOYSA-N	CCCC(O)CC(O)=O
arabitol/xylitol	Polar	C00379,C00542,C01904	94154,6912	HEBKCHPVOIAQTA-IMJSIDKUSA-N	OC[C@@H](C([C@H](CO)O)O)O
citraconate/glutaconate	Polar	C02226,C02214	5280498,643798	HNEGQIOMVPPMNR-IHWYPQMZSA-N	C/C(C(O)=O)=C/C(O)=O
2-hydroxybutyrate/2-hydroxyisobutyrate	Polar	C21297,C05984	440864,4277439	AFENDNXGAFYKQO-UHFFFAOYSA-N	CCC(O)C(O)=O
2,3-dihydroxy-2-methylbutyrate	Polar		301941	AOWPAWLEXIYETE-UHFFFAOYSA-N	OC(C)(C(O)=O)C(C)O
2-hydroxyheptanoate*	Polar		2750949	RGMMREBHCYXQMA-UHFFFAOYSA-N	OC(C(O)CCCCC)=O
lyxonate	Polar			QXKAIJAYHKCRRA-PZGQECOJSA-N	OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=O
2-hydroxysebacate	Polar		128458	LPIOYESQKJFWPQ-UHFFFAOYSA-N	OC(C(O)=O)CCCCCCCC(O)=O
2,6-dihydroxybenzoic acid	Polar		9338	AKEUNCKRJATALU-UHFFFAOYSA-N	OC(C1=C(O)C=CC=C1O)=O
METABOLITES_END
#END