#METABOLOMICS WORKBENCH vanvlit2_20210603_084718 DATATRACK_ID:2673 STUDY_ID:ST001834 ANALYSIS_ID:AN002976 PROJECT_ID:PR001158
VERSION             	1
CREATED_ON             	June 17, 2021, 4:44 am
#PROJECT
PR:PROJECT_TITLE                 	A metabolomics comparison of plant-based meat and grass-fed meat indicates large
PR:PROJECT_TITLE                 	nutritional differences despite comparable nutrition facts labels
PR:PROJECT_SUMMARY               	A new generation of plant-based meat alternatives—formulated to mimic the
PR:PROJECT_SUMMARY               	taste and nutritional composition of red meat—have attracted considerable
PR:PROJECT_SUMMARY               	consumer interest, research attention, and media coverage. This has raised
PR:PROJECT_SUMMARY               	questions of whether plant-based meat alternatives represent proper nutritional
PR:PROJECT_SUMMARY               	replacements to animal meat. Given that food sources have considerable
PR:PROJECT_SUMMARY               	complexity and contain a wide variety of nutrients (e.g., phenols,
PR:PROJECT_SUMMARY               	anti-oxidants, peptides, amino acids, fatty acids, and other carboxylic acids),
PR:PROJECT_SUMMARY               	the majority of which do not appear on nutrition labels, it is important to
PR:PROJECT_SUMMARY               	explore expanded nutrient profiles when determining whether beef and plant-based
PR:PROJECT_SUMMARY               	meat alternatives are nutritionally interchangeable. Important nutritional
PR:PROJECT_SUMMARY               	differences may exist between beef and novel plant-based alternatives, given
PR:PROJECT_SUMMARY               	their materials origin; however, this has not been thoroughly assessed. Given
PR:PROJECT_SUMMARY               	the scientific and commercial interest in plant-based meat alternatives, the
PR:PROJECT_SUMMARY               	goal of our study was to use untargeted metabolomics to provide an in-depth
PR:PROJECT_SUMMARY               	comparison of the metabolite profiles of grass-fed ground beef and a popular
PR:PROJECT_SUMMARY               	plant-based meat alternative.
PR:INSTITUTE                     	Duke University
PR:LAST_NAME                     	van Vliet
PR:FIRST_NAME                    	Stephan
PR:ADDRESS                       	300 North Duke Street, Durham, North Carolina, 27701, USA
PR:EMAIL                         	stephan.vanvliet@duke.edu
PR:PHONE                         	12177785001
PR:FUNDING_SOURCE                	No funding was received for this work.
#STUDY
ST:STUDY_TITLE                   	A metabolomics comparison of plant-based meat and grass-fed meat indicates large
ST:STUDY_TITLE                   	nutritional differences despite comparable nutrition facts labels
ST:STUDY_SUMMARY                 	A new generation of plant-based meat alternatives—formulated to mimic the
ST:STUDY_SUMMARY                 	taste and nutritional composition of red meat—have attracted considerable
ST:STUDY_SUMMARY                 	consumer interest, research attention, and media coverage. This has raised
ST:STUDY_SUMMARY                 	questions of whether plant-based meat alternatives represent proper nutritional
ST:STUDY_SUMMARY                 	replacements to animal meat. Given that food sources have considerable
ST:STUDY_SUMMARY                 	complexity and contain a wide variety of nutrients (e.g., phenols,
ST:STUDY_SUMMARY                 	anti-oxidants, peptides, amino acids, fatty acids, and other carboxylic acids),
ST:STUDY_SUMMARY                 	the majority of which do not appear on nutrition labels, it is important to
ST:STUDY_SUMMARY                 	explore expanded nutrient profiles when determining whether beef and plant-based
ST:STUDY_SUMMARY                 	meat alternatives are nutritionally interchangeable. Important nutritional
ST:STUDY_SUMMARY                 	differences may exist between beef and novel plant-based alternatives, given
ST:STUDY_SUMMARY                 	their materials origin; however, this has not been thoroughly assessed. Given
ST:STUDY_SUMMARY                 	the scientific and commercial interest in plant-based meat alternatives, the
ST:STUDY_SUMMARY                 	goal of our study was to use untargeted metabolomics to provide an in-depth
ST:STUDY_SUMMARY                 	comparison of the metabolite profiles of grass-fed ground beef and a popular
ST:STUDY_SUMMARY                 	plant-based meat alternative.
ST:INSTITUTE                     	Duke University
ST:LAST_NAME                     	van Vliet
ST:FIRST_NAME                    	Stephan
ST:ADDRESS                       	300 N Duke Street
ST:EMAIL                         	stephan.vanvliet@duke.edu
ST:PHONE                         	2177785001
#SUBJECT
SU:SUBJECT_TYPE                  	Food item
#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           	-	GB-1	Treatment:Ground Beef	RAW_FILE_NAME=GB-01.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-2	Treatment:Ground Beef	RAW_FILE_NAME=GB-02.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-3	Treatment:Ground Beef	RAW_FILE_NAME=GB-03.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-4	Treatment:Ground Beef	RAW_FILE_NAME=GB-04.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-5	Treatment:Ground Beef	RAW_FILE_NAME=GB-05.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-6	Treatment:Ground Beef	RAW_FILE_NAME=GB-06.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-7	Treatment:Ground Beef	RAW_FILE_NAME=GB-07.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-8	Treatment:Ground Beef	RAW_FILE_NAME=GB-08.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-9	Treatment:Ground Beef	RAW_FILE_NAME=GB-09.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-10	Treatment:Ground Beef	RAW_FILE_NAME=GB-10.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-11	Treatment:Ground Beef	RAW_FILE_NAME=GB-11.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-12	Treatment:Ground Beef	RAW_FILE_NAME=GB-12.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-13	Treatment:Ground Beef	RAW_FILE_NAME=GB-13.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-14	Treatment:Ground Beef	RAW_FILE_NAME=GB-14.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-15	Treatment:Ground Beef	RAW_FILE_NAME=GB-15.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-16	Treatment:Ground Beef	RAW_FILE_NAME=GB-16.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-17	Treatment:Ground Beef	RAW_FILE_NAME=GB-17.CDF
SUBJECT_SAMPLE_FACTORS           	-	GB-18	Treatment:Ground Beef	RAW_FILE_NAME=GB-18.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-1	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-01.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-2	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-02.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-3	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-03.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-4	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-04.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-5	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-05.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-6	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-06.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-7	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-07.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-8	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-08.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-9	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-09.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-10	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-10.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-11	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-11.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-12	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-12.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-13	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-13.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-14	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-14.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-15	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-15.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-16	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-16.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-17	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-17.CDF
SUBJECT_SAMPLE_FACTORS           	-	PB-18	Treatment:Plant-based meat alternative	RAW_FILE_NAME=IB-18.CDF
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were homogenized, methoximated and trimethylsilylated, and untargeted
CO:COLLECTION_SUMMARY            	metabolomic analysis was conducted via gas chromatography/electron-ionization
CO:COLLECTION_SUMMARY            	mass spectrometry (GC/EI-MS).
CO:COLLECTION_PROTOCOL_FILENAME  	protocol.docx
CO:SAMPLE_TYPE                   	new
#TREATMENT
TR:TREATMENT_SUMMARY             	A novel plant-based meat alternative (n=18) and grass-fed ground beef (n=18)
TR:TREATMENT_SUMMARY             	were matched for serving size (113 grams) and fat content (14 grams). Untargeted
TR:TREATMENT_SUMMARY             	metabolomics was performed via gas chromatography–mass spectrometry (GC–MS)
TR:TREATMENT_SUMMARY             	with an electron ionization (EI) by extracting ~50 mg of sample from
TR:TREATMENT_SUMMARY             	individually cooked patties.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	One-gram microcore samples were obtained from the middle of each patty using a
SP:SAMPLEPREP_SUMMARY            	bioptome device, immediately frozen in liquid nitrogen, and stored at -80
SP:SAMPLEPREP_SUMMARY            	degrees °C until metabolomics analysis. Microcore samples the plant-based meat
SP:SAMPLEPREP_SUMMARY            	replacement and bovine skeletal muscle (i.e., beef) were powdered under liquid
SP:SAMPLEPREP_SUMMARY            	N2 and homogenized in 50% aqueous acetonitrile containing 0.3% formic acid (50
SP:SAMPLEPREP_SUMMARY            	mg wet weight sample per ml homogenate) using a Qiagen Retsch Tissue Lyser II
SP:SAMPLEPREP_SUMMARY            	set to a frequency of 30 oscillations/sec for a total of 2 min with one 5 mm
SP:SAMPLEPREP_SUMMARY            	glass ball (GlenMills, Inc, #7200-005000TM) per tube. Proteins in sample
SP:SAMPLEPREP_SUMMARY            	homogenates were subsequently “crash" precipitated with 750 µl dry methanol
SP:SAMPLEPREP_SUMMARY            	and centrifuged at 13.500 x g rcf for 5 minutes (Vial CentrifugeTM, MicroSolv,
SP:SAMPLEPREP_SUMMARY            	catalog C2417) and spiked with D27-deuterated myristic acid (D27-C14:0) (Sigma
SP:SAMPLEPREP_SUMMARY            	366889, 6.25 mg/liter) for retention-time locking (described below). Methanolic
SP:SAMPLEPREP_SUMMARY            	extracts were dried in a Savant SPD111V SpeedVac Concentrator (Thermo
SP:SAMPLEPREP_SUMMARY            	Scientific, Asheville, NC). 25 µl methoxyamine hydrochloride (18 mg/ml in dry
SP:SAMPLEPREP_SUMMARY            	pyridine: Fisher Scientific, catalog number T324-50) was then added to each
SP:SAMPLEPREP_SUMMARY            	sample and incubated at 50 °C for 30 minutes for methoximation of certain
SP:SAMPLEPREP_SUMMARY            	reactive carbonyl groups. Finally, metabolites were rendered volatile by
SP:SAMPLEPREP_SUMMARY            	replacement of easily exchangeable protons with trimethylsilyl (TMS) groups
SP:SAMPLEPREP_SUMMARY            	using N-methyl-N-(trimethylsilyl) trifluoroacetamide (MSTFA; 75 µl per sample
SP:SAMPLEPREP_SUMMARY            	Cerilliant M-132, Sigma, St. Louis, MO) at 50 ºC for 30 minutes. Biological
SP:SAMPLEPREP_SUMMARY            	comparators (beef vs. plant-meat based alternative) were run in direct
SP:SAMPLEPREP_SUMMARY            	succession (e.g., the order A-B-A-B) on a 7890B GC / 5977B single-quadrupole,
SP:SAMPLEPREP_SUMMARY            	Inert MS (Agilent Technologies, Santa Clara, CA). Prior to each daily run (2
SP:SAMPLEPREP_SUMMARY            	total), the starting inlet pressure was empirically adjusted such that the
SP:SAMPLEPREP_SUMMARY            	retention time of the TMS-D27-C14:0 standard is set at ~16.727 minutes. Radical
SP:SAMPLEPREP_SUMMARY            	cations generated with conventional electron ionization via a tungsten-rhenium
SP:SAMPLEPREP_SUMMARY            	filament set to an energy of 70 eV were scanned broadly from 600 to 50 m/z in
SP:SAMPLEPREP_SUMMARY            	the detector throughout the run
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890B
CH:COLUMN_NAME                   	Agilent DB5-MS (15m x 0.25mm, 0.25um)
CH:COLUMN_TEMPERATURE            	325
CH:INTERNAL_STANDARD             	TMS-D27-C14:0
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 5977
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Raw data from Agilent's MassHunter software environment were imported into the
MS:MS_COMMENTS                   	freeware, Automatic Mass Spectral Deconvolution and Identification Software or
MS:MS_COMMENTS                   	AMDIS (version 2.73)—7-9; courtesy of NIST at
MS:MS_COMMENTS                   	http://chemdata.nist.gov/mass-spc/amdis/). Peaks were not normalized, with all
MS:MS_COMMENTS                   	samples run in a single batch sequence, for which we have found normalization of
MS:MS_COMMENTS                   	peak intensities to not be necessary. Deconvoluted spectra were annotated as
MS:MS_COMMENTS                   	metabolites using an orthogonal approach that incorporates both retention time
MS:MS_COMMENTS                   	(RT) from GC and the fragmentation pattern observed in EI-MS. Peak annotation
MS:MS_COMMENTS                   	was based primarily on our own RT-locked spectral library of metabolites (2059
MS:MS_COMMENTS                   	spectra from 1174 unique compounds at the time of analysis; January 2020). Our
MS:MS_COMMENTS                   	library is built upon the Fiehn GC/MS Metabolomics RTL Library (a gift from
MS:MS_COMMENTS                   	Agilent, their part number G1676-90000; Kind et al. 2009 3. Additional spectra
MS:MS_COMMENTS                   	have been gleaned from running pure reagent standards in our lab, from the Golm
MS:MS_COMMENTS                   	Metabolome Library10 http://csbdb.mpimp-golm.mpg.de/csbdb/gmd/gmd.html), and
MS:MS_COMMENTS                   	from the Wiley 10th-NIST 2014 commercial library (Agilent G1730-64000). Peak
MS:MS_COMMENTS                   	alignment and chemometrics of log-base-two-transformed areas of deconvoluted
MS:MS_COMMENTS                   	peaks were performed with our own custom macros, written in our lab in Visual
MS:MS_COMMENTS                   	Basic (version 6.0) for use in the Excel (Microsoft Office Professional Plus
MS:MS_COMMENTS                   	2019) software environment (both from Microsoft, Redmond, WA)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Log-transformed deconvoluted spectra 
MS_METABOLITE_DATA_START
Samples	GB-1	GB-2	GB-3	GB-4	GB-5	GB-6	GB-7	GB-8	GB-9	GB-10	GB-11	GB-12	GB-13	GB-14	GB-15	GB-16	GB-17	GB-18	PB-1	PB-2	PB-3	PB-4	PB-5	PB-6	PB-7	PB-8	PB-9	PB-10	PB-11	PB-12	PB-13	PB-14	PB-15	PB-16	PB-17	PB-18
Factors	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Ground Beef	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative	Treatment:Plant-based meat alternative
Arabino-1,4-lactone																			18.10	16.40	16.70	15.70		16.60	16.00		17.50	18.10	15.40	15.10		17.20	17.10	15.20	17.40	
Glycylhenylalanine (Gly-Phe)																			14.30	14.60	14.10	14.00	14.00	14.80	13.70	13.50	14.00	14.20	14.30	14.60	14.80	13.90	14.00	15.30	17.80	14.30
Threonic acid															13.50			14.10	16.90	16.90	18.80	16.90	17.20	17.40	17.00	16.70	17.10	18.70	16.80	18.70	17.00	17.10	16.60	17.60	17.10	
N-Acetylglutamic acid														12.80	17.40				17.30	16.70	16.40	16.60	16.40	16.90	15.40	15.70	16.70	17.00	15.80	17.00	17.20	16.70	17.00	17.80	17.90	16.00
6-Deoxyglucose		17.80								16.10									16.90	16.30	16.30	15.90	16.90	15.90	15.20	14.90	15.90	16.30	15.60	16.20	15.40	15.30	16.60	16.30	16.80	15.00
Pentadecanoic acid	18.50	16.90	17.70	17.80	18.20	17.40	17.30	17.60	17.10	18.50	17.30	17.10	17.50	17.30	18.00	18.50	21.10	17.80	14.50	14.70	14.00	14.80	14.50	13.30	14.60	14.40	15.20	15.50		15.30	16.10	15.60	15.80	16.90	17.10	15.10
N-Methylalanine	13.60	15.70	16.00	15.90	15.10	15.40	15.80	15.30	16.70	15.70	15.40	15.10	16.70	16.30	16.60	15.60	19.10	15.20	18.00	18.20	17.80	18.00	18.00	18.20	17.70	17.40	17.70	17.90	17.80	18.20	17.50	18.00	18.20	17.50	17.70	17.40
alpha-Tocopherol	16.30	15.20	13.10	13.00	12.40			12.10		14.40		17.80	14.30	15.40	13.90	14.70	16.90	14.00	18.70	18.60	20.70	20.20	20.70	20.70	20.30	19.40	19.40	20.10	19.90	19.40	20.50	20.50	20.70	21.00	21.50	19.40
Phenylacetic acid																			16.30	16.50	16.00	15.60	16.00	16.10	16.00	15.70	15.70	16.00	15.90	16.40	16.10	15.70	16.10	16.70	17.00	15.60
Aminomalonic acid	19.80	18.70	18.80	19.50	18.60	18.90	19.40	18.90	18.70		18.80	17.60	18.10	17.90	18.60	19.40	20.80	18.30																		
O-Phosphoethanolamine	19.60	18.80	19.00	20.10	18.20	19.40	20.10	20.50	19.60	20.80	19.40	19.30	19.60	19.40	19.40	20.90	23.50	20.30																15.10	14.60	
beta-Alanine	19.60	20.40	19.30	20.10	19.90	20.70	20.70	21.10	20.70	20.10	20.20	20.30	21.00	20.00	20.40	21.20	22.50	20.80	16.90	17.20	17.20	17.20	17.60	17.50	17.20	17.20	17.50	18.00	17.20	17.40	18.00	17.70	17.90	18.50	18.70	17.30
Biuret	15.70	15.70	15.70	15.60	15.40	15.70	15.80	15.80	16.10	15.00	16.70	14.80	16.10	14.60	15.80	16.10		16.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00
3-Hydroxypyridine	17.50	17.10	17.10	17.10	16.90	16.80	17.20	16.90	17.20	17.20	17.10	17.00	17.20	17.20	17.30	17.50	20.00	17.20	16.80	16.70	16.60	16.60	16.70	16.80	16.70	16.50	16.50	17.00	16.70	16.80	16.90	16.70	16.80	17.50	17.80	16.70
1,3-Diaminopropane																		12.80	15.20	15.10		14.80	14.80	15.10	14.10	14.60	15.40	14.80	14.70	14.90	15.70	14.70	14.70	16.10	15.80	15.00
Succinic acid	24.70	23.70	23.70	24.30	23.80	23.50	23.50	23.60	23.80	23.60	23.50	23.50	24.00	23.50	24.00	24.40	25.70	23.90	22.70	22.20	22.20	22.20	22.40	22.30	21.90	21.60	22.10	22.50	22.20	22.50	22.30	22.10	22.20	22.70	23.10	21.70
Fumaric acid	21.10	20.00	21.30	21.00	21.30	21.80	21.80	21.80	21.50	22.00	21.00	21.10	21.30	22.10	22.40	22.70	24.50	22.50		17.00		16.80												19.60	19.60	
Sorbic acid																			20.00	19.60	19.20	19.40	19.60	19.40	19.20	19.00	19.60	19.70	20.00	20.10	19.70	19.20	19.30	20.40	20.60	19.20
Putrescine	17.80	17.80	16.70	17.00	17.80	17.40	17.20	17.70	17.40	17.20	16.90	17.30	17.20	17.00	17.50	19.20	20.50	17.80	18.30	18.50	18.30	18.40	18.70	18.60	18.10	18.10	18.40	18.50	18.10	18.40	18.90	18.30	18.60	19.10	19.20	18.30
Maltotriose or similar trisaccharide	16.20	18.70		14.80	13.20	18.00	18.10	18.80	16.70	16.50		18.90	15.90	15.90	16.40	16.10	16.90		22.20	22.50	21.50	21.70	22.50	22.60	21.80	21.70	21.80	22.40	22.20	22.50	22.50	21.90	22.60	22.90	23.40	22.00
Glutaric acid	14.60	15.00	15.20	14.60	15.20	15.10	14.90	15.20	15.30	14.90	15.20	15.80	14.10		14.30	16.00	17.50	15.10	17.00	16.60	13.80	15.70	15.80	16.50	15.90	15.90	16.30	16.50	16.70	16.50	16.70	16.60	15.90	16.80	17.30	16.20
Squalene	16.80	16.00	15.20	15.40	14.70	14.90	15.60	14.70	14.80	16.20	14.20	15.10	16.00	14.80	15.20	16.80	20.70	16.70																		
Monoolein	17.50	15.90	14.70	17.40	18.10	15.90	17.00	16.30	15.20	19.30	17.70	17.00	16.30	15.60	16.70	17.30	19.60	16.60	15.60	16.40	17.00	16.50	17.20	16.70	16.40	15.80	16.30	16.50	16.90	17.50	17.60	16.10	16.90	18.10	18.90	18.00
Oleic acid	25.20	23.90	24.90	24.90	25.00	24.70	24.70	24.80	24.40	25.30	24.80	24.90	24.70	24.70	25.10	25.80	27.00	25.30	22.20	22.80	23.90	23.50	23.90	23.90	24.00	23.70	23.50	23.80	23.80	24.30	24.70	24.40	24.40	25.10	25.20	24.30
Docosanoic acid		12.50	13.40	14.70	14.50	13.80	14.30	14.80	14.50	13.50	14.70	15.50	14.10	14.60	14.20	15.40	18.80	14.60	11.90	13.10	14.90	14.50	14.70	14.40	14.40	13.90	13.60		14.10	15.60	15.00	14.50	14.40	15.70	14.30	15.00
Guanosine				13.70	13.90	13.10		13.80	12.70	13.80		17.50	13.60	13.40	14.10	15.00	20.20	15.20	21.10	20.90	21.30	21.70	21.20	21.60	20.20	20.00	21.30	21.20	20.40	20.50	20.80	21.30	21.40	22.40	22.30	21.90
delta-Tocopherol												17.30							19.50	19.10	21.30	20.50	20.70	21.10	20.60	19.20	19.90	20.50	20.30	20.20	21.10	21.30	21.20	21.80	22.70	20.70
Vanillic acid																			19.70	19.60	19.50	19.70	19.50	19.70	19.50	19.40	19.10	19.80	18.90	19.40	20.30	19.70	19.70	20.40	20.50	19.40
Sphingosine																			15.70	16.50	15.90	16.50	16.80	16.80	16.20	16.40	16.40	16.60	16.70	16.90	17.80	16.70	17.10	18.10	18.60	17.50
alpha-Monostearin	20.30	17.90	17.20	17.50	20.80	21.50	20.40	21.50	21.00	23.20	20.70	23.50	21.20	19.30	18.70	21.20	23.50	21.20	18.30	21.90	21.30	21.40	21.50	21.80	20.50	20.00	21.10	20.10	21.10	20.20	21.90	20.60	19.80	20.70	21.50	21.70
Caprylic acid	12.90				11.90					13.50		14.80	14.80	14.40	14.80	15.20	18.00		14.00	14.80	15.70	15.40	16.00	17.10	16.70	15.50	16.30	15.90		15.60	18.20	18.00	17.70	18.70	18.80	17.90
Spermidine			14.80		15.30	15.90	16.10	15.00	14.80		15.60	16.60	14.70	16.10	12.50	15.10	20.80		19.90	20.50	20.70	20.80	20.60	20.30	19.80	20.00	20.00	20.20	19.60	20.00	20.90	20.30	20.20	21.00	21.20	20.20
Stearamide	18.40	18.90	18.20	18.20	18.80	18.40	18.30	18.40	18.50	18.10	19.20	18.80	18.80	18.90	18.20	19.70	21.40	19.40	18.00	17.90			18.10					17.50			19.60	17.00	17.70	19.00	20.30	
Pyruvic acid	18.80	18.00	17.50	17.30	17.10	17.50	17.50	17.80	17.80	17.70	17.30	18.10	17.80	17.20	18.10	18.10		19.10	19.80	19.60	19.20	19.30	19.60	19.50	19.20	18.80	19.10	20.00	19.40	19.80	19.20	19.40	19.50	19.70	20.20	18.80
2-Hydroxyglutaric acid	18.80	18.90	18.80	18.60	18.70	18.80	18.60	18.50	19.00	18.40	18.30	19.30	19.50	18.70	19.20	19.00	21.00	19.10	17.90	17.20	17.40	17.20	17.10	17.50	17.50	16.40	16.70	18.30	16.50	18.20	17.50	18.00	17.40	18.20	18.30	16.50
N-Acetylneuraminic acid (Neu5Ac)	14.00	14.10	13.50		15.10	13.20	12.90	13.10	13.70	14.20	12.60		13.70			14.60	19.40	15.00																		
Dihydrosphingosine											11.70						17.80		14.70	13.80	13.70	14.40	14.20	14.60	13.60	13.10	13.70	14.80	14.70	13.80	14.00	13.70	14.10	15.20	15.10	12.70
Sulfurol																		0.00	19.70	19.50	18.90	19.00	19.00	19.10	18.70	18.30	18.90	19.70	18.80	19.10	18.90	19.10	18.90	19.60	19.80	18.80
Erythronic acid	16.90	19.50	19.00	19.80	19.00	19.10	18.80	19.10	18.60	19.00	18.90	23.70	18.40	18.80	18.50	19.10	19.70	19.50	24.90	24.60	24.10	23.80	24.00	24.10	23.80	23.70	24.10	24.80	24.20	24.40	24.20	23.90	24.10	24.80	24.90	23.60
Ethanolamine	19.20	19.80	19.50	19.70	19.50	19.40	19.40	19.70	20.00	19.70	20.00	20.60	20.20	19.60	19.80	20.20	21.10	19.80	20.10	20.10	20.20	20.30	20.20	20.50	20.00	19.90	20.20	20.40	20.00	20.30	20.40	20.20	20.50	20.60	20.60	20.10
Malonic acid	14.90	13.30	14.90	14.50	15.00	15.30	15.80	15.30	14.80	16.20	14.30	14.50	14.70	16.30	16.50	16.60	18.60	16.10	14.20	14.10	13.00	13.10	13.60	13.70			10.50	14.00	13.60	14.00	13.70		14.00	14.90	15.60	13.20
Monolaurin																		0.00	15.20	15.30	16.30	15.90	16.10	17.10	16.10	15.40	16.50	16.10	15.70	16.10	17.30	16.70	16.60	17.70	17.50	16.20
Caproic Acid	15.50	17.50	15.90	14.00	15.50	16.00	15.40	16.30	15.40	15.30	15.30	15.50	15.90	15.30	15.40	16.20	17.90	15.70																16.00		
Lauric acid	18.30		17.30	19.10	19.80	18.30	17.80	18.20	18.70	18.30	18.40	18.60	17.50	18.40	18.90	20.00	22.10	18.00	18.80	18.50	19.50	19.80	19.70	21.10	20.80	20.00	20.50	20.20	19.80	20.00	21.90	21.70	21.30	22.30	22.20	21.80
Xanthosine	17.10	17.90	16.00	16.20	16.00	16.40	16.30	15.80	16.70	15.60	15.60	16.20	15.50	15.70	16.30	16.80	19.60	16.70	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00
Aldopentoses (Arabinose)	22.20	19.20	19.70	19.50	20.30	20.70	18.60	18.20	18.40	19.00	17.90	18.70	18.80	17.80	19.20	19.80	20.10	19.20	23.20	22.30	22.40	21.60	21.70	22.20	22.00	20.30	22.40	23.20	22.40	21.90	21.00	22.00	22.60	22.30	23.30	21.40
Proline	17.60	21.30	21.20	21.00	20.50	21.40	21.10	21.40	21.10	20.70	20.60	19.90	21.10	20.70	20.90	19.60	20.60	21.00	22.20	22.40	22.20	22.20	22.30	22.40	21.70	21.70	22.10	22.40	22.00	22.40	21.50	22.10	22.20	20.50	20.60	21.70
ErythritolTheitol	20.90	22.20	21.80	21.30	21.60	21.90	21.80	22.00	21.90	21.40	21.20	22.10	21.90	21.90	22.20	21.70	23.90	22.20	21.70	21.70	21.70	21.70	21.30	21.60	21.20	21.00	21.40	22.40	21.20	21.20	21.30	21.70	21.70	22.20	22.50	20.70
Aldo/Keto pentose-5-phosphate	17.30	15.40	16.60	16.90	16.60	17.10	16.50	16.90	16.00	15.50	14.20	15.90	15.50	16.10	16.80	16.90	18.80	16.30																		
2,3-Dihydroxypyridine	18.10	15.00	15.50	15.10	15.20	18.10	14.70	15.40	15.40	15.40	15.20	15.20	15.40	15.10	15.50	16.30	20.40	15.40	15.10	15.70	15.60	15.70	15.10	15.30	14.60	14.90	14.70	15.20		15.10	15.40	14.80	15.10	15.70	17.00	15.10
Dilaurin																			20.00	19.70	22.60	21.80	22.20	22.50	22.00	20.10	22.00	21.40	20.80	20.60	22.50	22.40	22.40	23.00	22.90	22.40
Raffinose or similar trisaccharide												22.60			13.90		16.30	16.20	25.20	25.20	25.60	25.50	25.30	25.90	25.20	25.30	25.60	25.90	25.00	25.10	25.80	25.50	25.80	26.10	26.30	25.30
Loganin or similar glycoside																			15.70	18.10	22.60	14.80	15.40	17.10		14.90	14.90	15.90	16.00	16.10	17.10	18.50	16.30	17.20	22.00	16.80
Cysteinylglycine	15.70		15.60	16.30	16.30	15.30	15.20	16.00	15.60	14.50			15.10	15.20	14.90	15.30	19.10	16.50																		
2-Aminoacrylic acid	18.40	16.10	16.60	16.60	16.10	15.70	16.40	16.40	17.00	15.90	15.40	17.90	16.70	15.30	16.50	17.40	20.60	16.70	19.60	19.60	18.90	19.20	19.10	19.20	18.60	18.70	18.90	19.30	19.20	19.50	19.90	18.90	19.10	20.50	21.00	19.00
Methyl tryptophan			16.50	16.40	16.30	16.70	16.50		16.00	16.30	15.70	14.90	16.30	15.40	15.90		19.80																			
2-Methylglyceric acid (2-Me-Glyc-Acid)																			20.00	20.60	19.20	19.50	20.10	20.10	19.40	19.40	19.80	20.30	19.70	20.30	20.20	19.70	20.30	21.10	21.50	19.60
2-Palmitoylglycerol	15.40			14.30		13.10				15.20	13.40	14.40	13.00		13.10		17.80	14.50													13.80	12.10		14.80	15.40	
Aldopentoses (Ribose)	25.50	25.10	24.60	25.00	24.70	24.60	24.30	24.90	24.50	24.60	24.40	26.80	24.50	24.30	24.70	24.90	26.50	24.60	27.80	27.90	27.60	27.80	27.90	27.90	27.70	27.70	27.70	27.80	27.80	27.90	27.90	27.70	27.80	28.00	28.20	27.80
Alanylalanine					16.90	16.70					17.20				16.80		19.30	17.00	16.60	16.50	16.40	16.30	16.10	16.30	15.90	16.00	15.90	16.70	16.00	16.40	17.90	16.20	16.60	17.10	17.20	16.30
beta-Hydroxybutyric acid	20.30	19.40	20.70	20.50	20.50	20.50	20.90	21.00	20.00	20.80	19.50	19.70	19.60	20.10	20.20	20.80	22.50	20.80	16.20	16.30	16.40	16.00	15.90	16.30	15.70	16.30	15.50	16.30	16.10	16.90	16.60	15.90	16.30	16.70	17.00	17.00
Oleamide		16.50	15.60	16.50	15.60	16.00	16.50	16.40	16.80	16.60	16.80	17.30	16.30	15.20	16.60	16.60		15.10	16.20	17.00	17.50	17.90	18.20	17.70	17.20	17.80	17.40	17.30	17.80	18.30	18.80	17.60	17.90	18.40	17.90	17.70
Methionine sulfoxide	16.10	15.50	15.50	15.50	15.30	15.50	15.10	15.50	15.80	15.20	15.30	15.30	16.30	15.20	15.50	16.20	19.40	15.90	16.80	16.40	17.30	16.70	16.90	16.80	16.90		16.60	17.20	17.30	17.20	17.80	17.10	17.20	17.20	17.90	16.90
Decanoic Acid	15.50	14.10	15.10	14.70	14.90	15.20	15.20	14.70	14.50	15.80	15.00	14.70	12.80	14.60	14.50	15.70	18.00	14.10	15.40		16.20	16.30	17.20	17.80	16.90	16.20	16.30	16.60	16.10	16.90	18.10	17.50	17.20	18.30	18.30	17.40
2-Methylserine												14.70							16.60	16.40	16.20	16.70	16.50	16.50	16.10	15.80	16.30	16.60	16.80	16.70	17.00	16.30	16.60	17.30	17.30	15.80
Glucosamine	12.20	13.80	14.00		12.20	13.00	12.40	13.30	12.40	12.30	12.50	13.00	13.30	11.70	12.00	13.00	16.40	12.00																		
Glycerol-1-phosphate	21.80	20.40	20.70	20.30	20.00	20.30	20.20	20.40	20.70	20.40	20.30	20.40	20.50	20.00	21.30	21.60	24.60	22.40	17.50	18.10	17.90	18.00	18.40	17.70	18.00	17.50	17.60	18.40	18.20	17.70	18.10	17.60	18.00	18.30	19.10	17.30
Galactinol or similar disaccharide	16.00	15.20	14.10	15.00	15.10	15.40	14.80	15.70	16.00		15.80	19.80	16.90	16.20	16.50	16.60	18.70	13.90	22.50	22.70	22.70	22.70	22.60	23.10	22.50	22.20	22.70	23.20	22.40	22.70	23.40	22.90	23.00	24.00	23.80	22.90
Citrulline	18.10					17.10						16.00				17.90	21.80	17.00	18.00	17.50	17.90	18.20	18.40	18.50	18.20	17.70	18.00	18.00	18.30	18.70	19.40	18.90	18.60	19.90	20.60	18.50
Palmitoleic acid	21.20	19.10	21.40	20.50	21.20	20.40	20.20	20.60	19.10	21.90	20.30	19.30	19.40	20.00	20.20	21.80	24.70	21.80	15.10	15.10	15.40	14.50	15.30	15.20	16.10	16.20	15.30	17.20	16.70	15.90	17.10	16.70	16.80	18.80	19.10	17.40
Butane-1,2,3-triol																			17.80	17.60	17.40	17.50	17.50	17.60	17.10	17.00	17.30	17.70	17.30	17.80	17.60	17.30	17.40	18.00	18.30	16.90
Leucine/isoleucine	20.10	22.40	22.30	22.40	22.00	22.40	22.20	22.40	22.30	22.10	21.90	22.20	22.60	21.80	22.40	21.80	23.30	22.30	22.90	23.00	22.90	22.90	23.00	23.10	22.50	22.40	22.90	23.30	22.90	23.20	22.90	22.90	23.00	22.60	22.50	22.70
Cadaverine	22.40	16.80	19.40	19.50	19.30	19.40	18.40	19.50		19.50		16.60				19.70	22.50	20.00	18.50	18.50	18.60	18.60	18.60	18.60	18.20	18.10	18.40	18.50	18.40	19.00	18.80	18.50	18.60	19.20	19.30	18.30
Glyceric acid	22.00	22.20	21.30	20.60	20.40	20.80	21.10	21.00	21.50	20.80	21.30	21.20	21.80	21.10	21.50	21.60	23.20	22.80	19.10	18.90	18.90	18.60	18.70	18.80	18.60	18.10	18.80	19.30	18.80	19.00	19.00	18.70	19.00	19.40	19.80	18.60
Campesterol																			14.80		18.10	18.20	21.90	20.50	20.40	17.10	20.30	17.70	18.00	16.00	17.60	17.30	21.20	18.90	18.50	14.30
Pinitol or similar methoxyinositol												16.70				16.00			19.50	19.90	19.90	20.20	19.30	20.70	19.50	19.40	19.80	20.40	19.50	19.50	20.30	19.80	20.40	20.50	21.10	19.90
2-Hydroxy-3-methylvaleric acid (2-Hyd-3-met-val-ac)																			19.80	20.60	20.10	20.30	19.90	20.20	19.40	19.30	19.60	19.90	19.50	19.80	20.50	19.20	19.80	19.80	20.20	20.00
Pentonic acids	17.90	18.30	17.60	17.00	16.70	16.70	17.10	16.80	17.00	17.10	16.50	17.30	17.40	16.50	17.20	17.50	19.20	16.90	19.50	19.40	19.70	17.80	18.40	18.00	19.40	17.10	19.10	20.20	18.30	18.60	17.80	19.70	19.30	18.40	19.90	17.20
Pentitols	20.20	19.70	20.20	19.80	19.50	19.70	19.50	20.10	20.00	19.30	19.10	19.70	19.90	19.30	19.90	20.10	21.90	20.00	21.00	21.10	20.80	20.80	20.80	20.90	20.40	20.20	20.70	21.10	20.90	21.30	21.00	20.80	20.90	21.30	21.60	20.30
Ketopentose	24.70	21.50	23.60	22.90	22.20	22.80	21.10	24.10	21.20	21.10	23.70		23.40	23.20	21.20	21.60	24.70	21.10														14.10			19.30	
Dehydroascorbic acid	18.40	18.20	18.20	18.40	17.60	18.00	18.20	17.70	17.80	17.90	17.50	19.70	18.00	17.90	17.90	18.20	19.50	17.50	22.30	22.10	21.80	22.00	22.00	22.50	22.00	21.70	22.30	22.60	21.70	22.10	22.40	22.30	22.30	22.70	22.80	21.90
Dipicolinic acid		15.70	15.20	15.20	15.80	15.40	15.40	15.00	13.40	15.70	15.30	15.10	15.80	15.00	15.20	15.80	18.40	15.10	15.20	15.00	14.90	15.10	15.00	14.90	14.80	14.20	14.50	14.60	14.70	14.90	15.50	14.40	15.00	15.80	15.60	14.10
Tyrosol																			16.30	16.70	15.80	16.00	15.80	16.30	17.50	16.10	15.80	16.20	16.00	18.20	16.30	16.00	16.00	16.60	17.00	15.80
Dihydrouracil				15.50	15.70	15.20		15.70	15.90		15.10	15.60	15.70	15.10	15.90			15.60																		
Heptadecanoic acid	19.00	17.70	18.50	18.30	18.30	17.90	18.30	18.10	17.70	18.80	17.80	17.90	18.30	17.70	18.20	19.20	21.80	18.50	15.90	13.30	15.70	15.90	13.00	16.00	15.60	14.50	15.90	16.10	16.40	14.90	16.90	16.10	16.30	17.30	17.60	16.10
Arachidonic acid	21.40	19.40	20.20	20.70	18.90	19.00	20.30	20.00	20.20	21.00	18.90	18.90	20.70	18.50	20.50	19.80	22.40	19.90	14.20												15.60	14.70		17.00		14.20
Serotonin	15.40	15.60	14.10	14.80	13.90	14.00	14.30	14.50	14.80	15.70	14.80	15.50	15.20	14.50	15.30	15.70	19.60	15.30					11.90		12.90			12.20								
Ascorbate, vitamin C																			17.30	17.80	20.40	20.20	18.90	17.70	16.60	17.50	18.70	16.70	18.70	19.40	18.20	16.20	16.60	18.00	19.10	15.80
Glucose and similar aldohexoses	27.10	26.80	26.70	26.80	26.60	26.70	26.60	26.70	26.70	26.90	26.30	26.50	26.90	26.50	26.70	26.80	27.50	25.90	24.90	24.90	24.60	24.80	24.80	25.00	24.50	24.60	24.60	25.00	24.90	25.00	25.10	24.80	25.00	25.40	25.60	24.70
Hydroxyproline	20.10	19.60	18.20	18.40	18.10	18.50	18.20	18.70	18.80	18.00	18.50	17.70	18.20	18.00	17.90	18.50	20.40	18.30																		
Histamine	18.80	18.40	18.90	17.00	18.80	19.20	17.50	18.80	17.90		18.80	17.90	18.80	17.60	18.00	18.00	19.90	17.30																		
Tyramine	22.50		18.80	18.70	17.60	18.60		18.70		18.30						19.50	21.30	18.00		15.40	15.10	15.10	15.10		15.00		15.00				15.40			15.90	16.00	14.80
Gluconic acid	20.60	20.90	19.70	20.00	18.90	19.60	19.70	19.40	19.50	20.20	19.50	21.80	19.50	19.00	19.50	20.30	22.00	19.70	24.30	24.30	24.20	24.20	24.30	24.30	24.00	23.90	24.10	24.50	24.10	24.40	24.50	24.20	24.40	24.80	25.10	23.60
Galactaric acid																			17.30	17.80	18.70	18.50	18.60	18.20	17.80	18.10	18.20	18.60	18.20	17.60	19.00	18.20	18.10	19.30	19.70	17.80
Cysteine												24.80					18.30		26.10	26.20	25.80	26.20	26.30	26.30	26.00	26.00	25.90	26.20	26.10	26.20	26.50	26.20	26.30	26.80	26.70	26.00
Syringic acid																			17.20	17.00	17.10	17.00	16.90	17.30	16.90	16.40	17.40	17.00	17.00	17.30	17.40	17.40	17.50	17.90	18.40	17.30
1,2,4-Benzenetriol	18.40	18.90	19.00	19.00	18.80	18.90	19.40	19.10	19.80	19.60	19.00	19.90	18.80	19.40	19.80	20.30	22.60	19.10	17.80	17.60	18.70	18.00	18.00	17.60	17.90	17.80	18.00	18.20	18.00	18.30	18.40	18.20	18.30	19.10	19.90	18.00
Pipecolic acid						11.70	12.40										14.20		17.70	17.90	17.70	17.60	18.00	18.00	17.70	17.30	17.20	16.90	17.20	17.50	16.30	17.50	17.30	15.80	15.50	16.80
Tricaprylin																			20.50	20.00	23.00	22.40	22.80	22.90	21.90	22.20	22.20	22.20	21.40	20.90	22.70	22.80	22.90	23.20	23.30	21.90
Trilaurin																			21.80	21.90	24.40	23.40	23.80	24.30	23.60	22.90	23.20	23.20	22.40	22.30	24.00	24.30	24.00	24.40	24.50	23.20
Aminoadipic acid	23.30	20.10	20.30	22.30	22.80	20.40	23.10	20.30	22.60	22.60	22.50	21.80	22.10	21.80	22.50	22.40	23.70	21.00	20.80	21.70	22.10	21.60	22.10	22.00	21.20	21.20	20.80	20.90	21.10	20.70	20.70	21.90	20.60	21.40	21.30	19.90
alpha-Monopalmitin	19.80	17.90	17.70	18.00	19.70	19.60	19.00	19.70	19.40	21.30	19.40	22.00	19.60	18.30	18.10	20.90	22.60	19.60	17.30	19.40	19.00	19.00	19.40	19.50	18.50	18.10	19.30	18.40	18.80	18.40	19.60	18.60	17.90	19.10	20.50	19.30
gamma-Tocopherol												18.60							20.00	20.20	22.60	21.80	22.10	22.50	22.00	20.60	21.10	21.70	21.70	21.20	22.60	22.90	22.70	23.00	23.80	22.20
N-Acetylglycine	17.20	18.10	17.60	15.90	16.70	17.10	16.80	17.80	16.30	16.20	16.90	16.70	17.40	16.60	16.60	17.30	19.70	15.90	19.70	20.50	18.70	18.80	18.20	18.20	18.40	17.60	19.00	20.50	19.10	18.60	18.10	19.10	18.50	18.40	19.20	17.60
Myristic acid	20.20	18.70	20.20	20.20	20.10	19.70	19.50	19.80	19.20	20.70	19.80	19.60	19.30	19.50	20.00	21.00	23.50	20.70	17.90	18.20	19.40	19.10	19.20	20.20	19.90	19.20	19.40	19.60	18.90	19.30	20.90	20.80	20.40	21.40	21.30	20.70
3-Hydroxyanthranilic acid (3-Hydroxy-Ant-Ac)																			14.00	14.40		13.30	13.30	13.70		12.40	13.90	16.30	13.20	14.00	13.30	14.50	13.60	14.40	14.90	12.70
3,4-Dihydroxybutanoic acid (3,4-diOH-But)																			16.90	16.90	16.80	16.40	15.60	15.50	16.20	14.90	16.40	17.00	15.90	16.70	15.90	16.40	16.30	16.80	16.90	15.30
gamma-Aminobutyric Acid	18.60	19.60	18.20	18.40	18.10	18.50	18.20	18.70	18.80	18.00	18.50	17.70	18.20	18.00	17.90	18.50	20.40	18.30																		
Glycine	24.10	23.80	23.60	23.90	23.40	23.90	24.00	24.10	24.00	23.70	24.00	23.70	23.90	23.50	23.90	24.20	25.80	24.10	22.40	22.70	22.50	22.60	22.60	22.70	22.30	22.20	22.50	22.70	22.40	22.80	22.70	22.50	22.70	22.90	23.10	22.20
Alanine	24.60	24.90	24.60	24.60	24.20	24.60	24.60	24.70	24.80	24.50	24.60	24.50	24.80	24.50	24.80	24.50	26.20	25.00	24.70	24.50	24.20	24.30	24.50	24.60	24.30	23.90	24.10	24.10	24.20	24.50	24.00	24.10	24.40	24.60	24.70	24.00
Serine	23.30	23.20	23.50	23.30	23.10	23.40	23.40	23.50	23.30	23.20	23.00	22.70	23.30	23.10	23.30	23.80	25.70	23.40	22.80	23.10	22.50	22.70	22.70	22.80	22.30	22.20	22.60	23.00	22.50	22.90	23.20	22.70	22.70	23.20	23.10	22.20
2-Hydroxybutyric acid	15.60	16.20	15.90	15.50	15.60	14.80	14.80	15.50	16.80	14.30	15.00	15.40	16.20	15.90	16.30	15.80	18.70	16.30	16.60	16.40	16.40	16.30	16.60	16.50	16.20	15.90	16.40	16.40	15.30	16.40	16.70	16.40	16.80	16.70	17.10	16.30
Glucose-6-phosphate	24.50	24.40	23.50	24.10	22.60	23.80	23.30	24.00	24.00	24.70	23.50	23.70	24.40	23.70	24.30	24.50	26.00	22.20										12.90	15.20				12.20	15.50	14.40	
Glycerol	26.10	25.80	26.40	25.80	26.10	26.10	25.80	26.00	26.00	26.20	25.70	25.70	25.80	25.70	25.70	26.20	26.90	26.10	24.50	24.40	24.30	24.40	24.40	24.90	24.50	24.40	24.20	24.90	24.80	25.00	25.00	24.50	24.40	24.80	25.20	24.00
Aspartic acid														12.80	17.40				17.30	16.70	16.40	16.60	16.40	16.90	15.40	15.70	16.70	17.00	15.80	17.00	17.20	16.70	17.00	17.80	17.90	16.00
Glutamine	25.20	25.20	24.90	24.60	24.90	25.20	25.00	25.20	25.10	24.20	25.00	23.90	24.70	24.60	24.60	25.10	26.90	24.40	20.30	20.60	20.20	20.40	20.50	20.60	19.70	20.10	20.20	20.30	20.50	20.90	20.80	20.30	20.40	21.10	21.30	19.80
Glutamic acid	25.00	20.60	20.90	21.00	20.60	21.00	20.70	21.10	20.50	20.50	20.40	20.60	20.80	19.90	20.80	20.80	22.80	20.90	20.60	20.80	20.80	20.50	20.50	20.70	20.20	20.30	20.40	20.60	20.20	20.50	20.70	20.40	20.50	20.90	22.70	20.10
Lysine	22.60	22.50	22.90	22.70	22.40	22.80	22.60	22.90	22.70	22.10	22.30	22.70	22.90	22.10	22.70	23.00	25.40	23.00	23.60	23.90	23.70	23.70	23.80	23.90	23.40	23.30	23.60	23.80	23.70	24.00	24.00	23.70	23.80	24.20	24.50	23.30
Cystine												17.40				14.00			18.90	19.30	18.80	19.10	19.30	18.90	18.70	18.40	18.70	19.10	19.20	19.40	19.40	18.70	18.80	19.80	19.90	17.90
Palmitic acid	24.50	23.70	24.10	24.20	24.10	23.80	23.80	23.80	23.60	24.60	23.90	23.80	23.90	23.60	23.80	24.80	26.30	24.40	22.10	22.10	22.20	22.00	22.30	22.20	22.20	22.10	22.10	22.50	22.20	22.00	23.20	22.60	22.60	23.60	23.50	22.90
Stearic acid	23.70	23.00	23.30	23.40	23.30	23.20	23.10	23.20	23.10	23.50	23.50	23.40	23.50	23.20	23.20	24.00	25.50	23.50	21.20	21.40	21.50	21.60	21.60	21.60	21.60	21.60	21.50	21.90	21.70	21.70	23.00	22.10	22.10	23.00	22.90	22.20
Fructose	25.60	25.10	24.90	25.10	24.20	24.50	24.30	24.60	24.70	25.00	24.30	24.50	25.30	24.30	24.80	25.10	26.20	23.60	21.60	21.90	21.50	21.40	21.20	22.20	21.50	21.20	21.50	22.20	21.60	21.70	22.00	21.60	22.00	22.40	22.60	21.70
Sucrose	18.00	16.60	17.20	17.30	16.50	16.80	17.40	17.40	16.70	16.50	18.40	23.20	16.90	17.00	17.30	18.50	20.80	18.60	25.60	25.50	25.90	26.00	25.50	26.10	25.70	25.50	25.80	26.20	25.40	25.60	26.20	26.00	26.00	26.40	26.60	25.80
Cholesterol	25.50	25.30	24.50	25.00	24.20	24.40	24.40	24.40	24.80	24.60	24.00	25.70	24.90	24.10	24.00	24.70	26.20	23.90		13.90					12.80	13.80			14.70		13.20		14.50	15.70	20.70	16.80
Anserine	17.60	15.20	18.00	17.80	18.90	19.40	18.90	18.20	17.10	18.90	19.00	18.30	18.40	19.60	18.80	20.20	23.70	20.70																		
Aconitic acid																			16.40	16.40	16.00	15.80	16.00	15.80	0.00	0.00	0.00	16.70	15.70	15.40	16.30	0.00	0.00	16.90	17.70	0.00
Inosine	25.30	25.10	24.50	24.80	24.20	24.30	24.20	24.40	24.10	24.30	24.00	24.20	24.50	24.10	24.40	24.70	26.40	23.90	19.50	19.40	19.00	19.20	19.20	19.40	18.60	18.70	19.00	19.70	18.80	19.40	19.50	19.30	19.40	20.00	20.60	19.00
Uridine	17.40	17.90	16.80	17.10	15.30	16.40	16.30	17.10	17.70	17.40	17.50	17.50	17.20	18.10	16.70	18.90	21.60	18.10	20.60	20.70	20.50	20.70	20.70	20.80	19.40	18.90	19.90	21.00	20.40	20.70	19.60	16.50	19.70	20.70	20.30	19.50
Monomyristin	19.10				18.60	18.30	18.00	17.80	17.80	19.10	18.20	18.60	18.80			19.40	21.20		16.10	16.40	17.20	17.10	17.70	17.40	16.70	16.10	16.20	17.00	16.50	16.50	17.70	17.20	16.40	17.90	18.50	16.80
4-Hydroxybutyric acid (4-OH-But)	18.70	18.80	18.50	19.00	18.00	18.10	18.40	18.20	18.90	17.70	17.60	18.60	18.10	18.50	18.40	18.80	21.10	18.70																		
Histidine	19.70	18.60	19.20	18.80	18.30	18.80	18.70	18.80	18.70	18.20	18.10	17.90	18.80	18.20	18.60	18.90	22.10	18.60	17.30	17.50	17.30	17.20	17.30	17.30	16.70	16.60	16.90	17.30	16.80	17.30	17.10	17.20	17.10	17.40	17.90	16.10
2-Hydroxyisobutyric acid (2-OH-Iso-But-Ac)																			15.70	16.20	15.60	15.90	16.10	15.50	0.00	15.00	16.10	16.50	15.90	15.00	15.70	15.40	12.30	13.40	17.00	15.80
Citric acid	19.80	21.30	19.80	19.00	18.60	19.60	18.50	19.60	19.00	17.40	21.20	25.00	18.80	19.50	19.00	19.20	20.90	19.40	26.80	26.90	27.20	27.00	27.00	26.90	26.70	26.70	26.90	27.10	27.00	26.80	27.00	26.90	27.00	27.10	27.30	26.50
Niacin, vitamin B3	15.30	13.40										17.90					16.80	15.00	20.90	20.80	20.50	20.60	20.70	20.70	20.30	20.10	20.50	21.10	20.50	20.90	20.80	20.50	21.10	21.20	21.40	20.20
Melezitose or similar disaccharide																			17.20	16.00	18.50	17.10	15.70	18.30	17.70	17.20	17.60	17.80	16.50	16.90	19.70	17.40	19.80	18.20	19.30	17.60
Tyrosine	19.60	21.70	22.10	21.80	21.70	22.00	22.00	22.00	21.90	21.40	21.30	21.70	22.20	21.30	21.70	21.90	24.60	21.90	23.20	23.30	22.70	23.10	23.20	23.30	22.80	22.60	23.00	23.30	23.00	23.40	23.40	23.10	23.20	23.70	23.90	22.80
Cysteamine	15.10	14.30	14.70	15.00	13.30	13.90	13.70	14.10	14.90	0.00	14.10	0.00	14.60	12.50	13.60	14.10																				
Homocysteine	16.50	15.70	16.00	15.90	15.70	12.80	15.70	16.00	16.00	15.90	15.30	15.50	15.80	15.50	16.00	16.20	18.50	15.80	15.70	16.50	15.50	15.90	16.10	16.10	16.00	15.30	15.90	15.60	15.50	15.90	16.60	15.50	16.20	16.10	16.90	15.10
Creatinine	25.20	24.90	24.40	24.20	24.20	24.00	23.80	23.70	23.60	23.50	24.10	24.80	24.00	23.30	23.20	23.80	26.00	22.90																		
Linoleic acid	21.60	20.60	20.30	20.80	20.80	20.50	20.70	20.60	20.80	21.30	20.90	21.30	21.20	21.00	21.40	22.10	23.90	21.20	19.50	19.70	20.40	20.90	20.90	20.70	20.50	20.10	20.00	20.30	20.00	20.90	21.70	20.90	20.90	21.90	21.80	21.00
Adenosine-5'-monophosphate (AMP)			15.40	15.00	14.30	12.80	14.10	15.40	15.40	15.20	14.10		15.30	14.00	14.20	14.90	17.70																			
2-Hydroxyvaleric acid	12.90		12.90	13.10		15.90	15.50		13.30	16.00	16.10	15.50	13.20	15.80				13.30	19.30	19.30	19.10	19.20	19.20	19.30	18.90	18.60	18.70	19.30	19.00	19.40	19.40	19.00	19.20	19.40	19.90	18.90
Malic acid	21.80	20.30	19.90	19.50	19.20	19.40	19.50	19.60	19.70	19.70	19.40	19.60	20.10	19.10	19.60	19.80	21.70	19.30		10.60																16.19
Docosahexaenoic acid, 22-6, n-3 (DHA)	17.90	16.20	16.00	17.20	16.50	15.70	16.30	15.20	16.30	17.40	16.50	16.30	16.90	16.00	16.40	17.70	20.30	17.40																		
6-Methyluracil	15.60	16.00	15.20	15.20	15.80	15.40	15.10	15.50	15.40	14.50	15.80	15.50	15.00	15.10	15.60	16.30	18.00	15.60	15.50	15.90	15.80	15.80	16.00	15.90	15.50	15.70	16.00	16.20	16.00	15.90	17.00	16.10	15.90	17.10	17.10	15.70
Palmitamide	20.30	20.00	19.60	17.10	20.80	19.40	19.70	19.70	19.50	19.80	20.10	19.80	19.80	18.30	19.50	20.20	18.00	19.80		14.80	15.30	16.50	16.80	16.60				15.30			16.10			16.50	19.00	16.15
Sumiki's Acid		13.20			14.30	13.80	14.00	14.20	16.90	14.90	14.20	14.60	15.00	14.60	14.60	14.90	16.50	14.40	13.30			14.20		13.80	13.30			13.90	14.00	13.70	14.70	13.70		14.60	14.60	15.50
Methionine	21.30	19.90	19.90	19.60	19.10	19.70	19.40	19.60	19.50	18.50	19.20	20.10	19.80	19.70	19.50	19.70	22.50	19.60	22.40	22.90	22.40	23.00	22.40	22.30	22.60	21.80	22.80	23.30	22.40	22.50	22.50	22.30	22.70	23.00	23.10	21.50
Phenylalanine	22.70	22.10	22.40	22.30	22.00	22.20	22.10	22.20	22.10	21.90	21.70	22.10	22.30	21.60	22.10	22.30	24.40	22.20	23.40	23.30	23.20	23.10	23.40	23.30	22.90	22.70	23.00	23.30	23.00	23.40	23.40	23.10	23.20	23.60	23.80	22.90
Fructose-6-phosphate	24.50	24.30	23.30	24.00	22.50	23.70	23.20	23.80	23.80	24.50	23.30	23.70	24.30	23.50	24.20	24.40	25.50	22.20	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	15.20	0.00	0.00	0.00	0.00	0.00	0.00	20.23
4-Hydroxyphenyllactic acid (4-HPLA)												16.20							17.10	16.80	16.70	16.70	16.90	16.90	16.60	16.20	16.60	17.00	16.50	17.00	17.00	16.70	17.20	17.50	17.60	16.30
Pyridoxine, vitamin B6																			17.80	18.50	17.10	17.20	17.60	17.50	17.40	16.80	17.10	17.80	17.70	18.00	17.50	17.60	17.40	17.60	17.90	18.40
Thymine	14.50	14.50	13.50	13.90	0.00	13.30	0.00	16.30	14.00	13.80	14.00	14.70	14.00	13.50	13.90	14.30	17.10	13.60	14.40	15.10	14.40	14.20	14.40	14.30	13.90	13.70	14.10	14.70	0.00	14.50	14.50	14.20	14.30	14.70	15.70	13.70
Uracil	19.40	18.20	18.80	18.10	18.30	18.60	18.40	18.80	18.60	18.10	18.60	19.30	18.80	18.80	19.50	19.70	21.40	19.30	17.90	18.00	17.60	17.50	17.70	17.90	17.50	17.40	17.70	18.10	17.90	18.10	18.50	18.20	18.10	18.80	19.00	17.70
Homoserine		12.80	12.70	12.70		12.70	13.30		13.20	13.40	13.20	13.90		11.80	12.00	13.20	16.00	12.90	16.80	16.80	16.60	16.80	16.90	17.00	16.60	16.40	16.70	17.50	16.80	17.50	17.40	16.80	17.00	17.70	18.60	16.50
Hypoxanthine		25.00	25.10	24.90	24.80	24.80	24.70	24.90	24.50	24.50	24.20	24.30	24.60	24.50	25.00	25.20	26.70	24.80	17.70	17.50	16.90	16.90	17.20	17.30	16.90	16.80	17.00	17.60	17.50	17.40	18.10	17.30	17.70	18.60	18.80	17.20
4-Oxobutanoic acid			13.80		11.70		14.40	14.90						11.90	14.10	15.70	18.80	17.20	17.70	15.60	15.80	0.00	14.00	14.40	15.50	14.30	15.90	19.30	14.40	14.90	12.80	17.50	15.50	15.00	15.90	0.00
Maltose or similar disaccharide	22.50	22.50	21.40	21.30	18.20	24.10	23.10	22.80	22.50	22.50	18.00	22.90	22.80	24.20	22.80	23.80	23.90	16.00	23.20	23.10	22.10	22.60	23.30	23.30	22.70	22.20	22.50	23.10	22.90	23.60	23.40	22.70	23.00	23.70	23.80	23.00
Xanthine	22.80	21.90	22.10	22.10	21.80	22.00	21.90	22.10	22.10	21.40	21.10	21.50	21.60	21.60	22.20	22.10	23.90	21.80	14.80	14.60	14.20	14.40	14.80	14.90	14.40	14.10	14.50	14.70	14.10	14.60	15.20	14.70	14.80	16.20	16.30	14.40
Uric acid	17.80	17.20	17.30	17.30	17.10	17.20	17.20	17.10	17.30	17.30	16.70	16.50	16.70	17.00	17.20	17.60	20.30	17.80																		
Ornithine	22.30	22.30	21.80	21.90	21.70	22.00	21.60	22.30	21.70	21.40	21.30	22.00	21.70	21.60	22.00	22.50	24.80	22.20	21.60	23.30	21.70	22.90	22.80	22.40	22.00	21.50	21.60	22.30	23.00	23.00	21.80	22.80	22.90	21.90	22.00	22.20
Glycylproline		17.20	18.10	17.70	17.60	17.10	17.00	17.30	16.90	16.70	16.50	16.50	16.60	16.30	16.40	17.10	20.00	16.40							14.70											
Asparagine	20.30	19.60	20.60	20.50	20.20	20.70	20.90	20.60	20.00	20.60	20.60	21.60	19.90	20.20	21.30	20.50	24.00	20.90	23.20	24.00				23.80	23.10		21.50	23.30	23.50			22.60	22.80	23.70	24.30	22.40
Cytosine		24.70	24.70	24.60	24.50	24.40	24.50	24.70	24.80	24.50	24.40	25.20	24.60	24.50	25.00	25.20	26.60	24.50	25.80	25.50	25.40	25.20	25.20	25.40	25.20	25.00	25.60	26.00	25.50	25.80	25.60	25.40	25.50	26.40	26.50	25.20
Spermine	17.40	17.20	17.30	16.00	15.50	16.40	15.50	16.50	17.00	16.50	15.00	13.80	15.10	14.70	14.80	15.60																				
Leucrose	20.30	20.10	17.30	18.60	18.20	20.10	19.30	19.70	19.50	18.90	18.00	19.20	20.00	19.70	18.90	19.20	21.20	16.00	21.30	20.80	20.00	20.00	21.00	21.10	20.20	20.40	20.10	21.10	20.90	21.10	21.60	20.90	21.00	21.90	22.20	21.80
Valine	20.90	22.50	22.70	22.70	22.60	22.60	22.90	22.80	22.50	22.30	22.20	22.10	23.00	22.10	22.60	22.30	23.80	22.80	23.50	23.60	23.40	23.50	23.60	23.70	23.20	23.00	23.30	23.60	23.40	23.80	23.50	23.40	23.50	22.90	23.30	23.10
Threonine	23.10	22.40	22.60	22.70	22.30	22.50	22.40	22.60	22.40	22.10	22.00	21.80	22.60	22.10	22.50	23.00	24.90	22.80	22.40	22.60	22.30	22.30	22.40	22.50	22.20	21.90	22.20	22.70	22.30	22.60	22.90	22.50	22.50	23.20	23.40	22.10
Tryptophan	20.70	18.80	19.00	19.00	18.80	19.00	18.80	18.90	20.70	18.50	18.40	18.50	19.20	18.30	18.60	19.10	22.10	18.90	20.30	20.40	20.00	20.90	20.90	20.60	20.10	20.00	20.10	20.40	20.00	20.60	21.70	20.40	20.50	21.10	21.20	21.00
Adenine												17.60					18.80	17.30	20.50	20.40	20.20	20.20	20.40	20.60	20.10	20.00	20.60	20.40	20.10	20.60	20.80	20.20	20.50	21.20	21.20	20.00
Myoinositol-2-phosphate	19.00	18.80	17.90	17.90	17.90	18.00	17.70	18.50	18.50	17.50	17.80	18.00	18.70	17.60	18.20	18.80	20.80	17.90		0.00											16.80			17.50	18.60	
Guanine		16.90			13.80		17.10		16.70		16.90	16.90	16.70		13.80		17.50	14.90	17.60	17.40	17.10	17.10	17.30	17.40	17.00	16.60	17.10	17.50	17.20	17.80	17.70	17.40	17.40	18.20	18.50	16.90
Phosphoric acid	27.10	26.90	26.90	26.70	26.70	26.70	26.70	26.80	26.80	26.60	26.60	26.60	26.60	26.50	26.70	26.90	28.10	26.80	25.50	25.70	25.50	25.70	25.70	25.50	25.30	25.20	25.50	25.70	25.60	25.50	26.10	25.50	25.60	26.10	26.30	25.20
Glycolic acid	18.90	17.50	18.10	17.70	17.50	17.80	17.50	18.00	17.90	17.80	17.70	18.50	18.00	17.70	18.60	18.80	20.20	17.80	21.50	21.30	21.40	19.80	19.70	20.30	21.00	19.10	21.10	21.90	20.20	20.60	19.30	21.40	20.90	20.50	21.30	19.00
Lactic acid	28.00	28.00	27.90	27.70	27.60	27.70	27.70	27.70	27.80	27.70	27.50	27.60	27.70	27.60	27.50	27.80	28.70	27.80	27.30	27.30	27.30	27.30	27.30	27.30	27.00	27.00	27.20	27.30	27.10	27.30	27.30	27.20	27.20	27.50	27.40	27.10
Panthothenic acid, vitamin B5	16.10	16.00	13.40	14.80	14.90	15.50	15.20	15.40	15.10	15.10	15.10	15.00	15.80	15.10	15.40	16.60	19.20	15.50																		
O-Methylphosphate	20.00	19.00	18.60	18.50	18.40	18.20	18.00	18.00	17.90	17.80	17.50	17.30	17.70	17.10	17.40	18.00	19.90	16.60	18.40	16.50	17.70	17.50	16.90	17.00	16.80	16.70	16.60	17.00	16.20	16.10	17.10	16.20	16.00	17.20	17.30	15.40
3-Phenyllactic acid (3-Phe-Lac-Ac)																			17.50	17.50	16.90	17.10	17.30	17.50	16.90	16.50	17.10	17.90	17.10	17.60	17.60	17.20	17.60	18.00	17.80	17.20
1,2-Dicaprin																			22.60	22.70	25.00	24.20	24.60	25.00	24.40	23.80	23.90	24.10	23.20	23.00	24.80	25.10	24.90	25.10	25.20	24.10
beta-Sitosterol												18.00							20.10	19.70	21.40	21.10	22.00	21.70	21.40	20.80	21.10	21.00	20.80	20.60	21.60	21.60	21.50	21.80	22.30	20.40
Stigmasterol																			17.40	16.50	18.80	18.10	17.70	19.10	18.10	17.40	17.50	18.00	17.60	17.40	17.80	17.60	17.80	18.30	19.50	15.90
Pyrogallol	13.90	13.20			14.30	13.80	14.00	14.20	16.90	14.90	14.20	14.60	15.00	14.60	14.60	14.90	16.50	14.40	13.30			14.20		13.80	13.30			13.90	14.00	13.70	14.70	13.70		14.60	14.60	15.50
Saccharic acid												19.10						12.40	20.30	21.30	22.20	22.00	22.20	21.70	21.50	21.80	21.50	21.30	21.50	20.60	22.60	21.20	21.40	22.50	22.80	21.40
Myoinositol	26.30	25.90	25.70	25.80	25.80	25.70	25.80	25.80	26.30	24.90	25.70	26.00	25.90	25.40	26.00	26.30	27.10	25.50	22.70	22.70	22.70	22.80	22.50	22.90	22.50	22.40	22.70	23.10	22.50	22.80	22.90	22.90	23.00	23.30	23.50	22.40
RIbitol	21.40	21.20	20.90	21.50	20.50	20.80	20.70	21.10	21.10	20.90	20.30	20.70	20.80	20.60	21.00	21.30	22.80	20.30	17.90	17.90	17.40	17.70	18.30	17.80	17.30	17.00	17.60	18.30	17.50	17.90	17.50	17.80	18.00	18.50	18.50	17.40
beta-Alanyllysine	15.40	17.10	16.60	14.80	15.90	15.40	16.70	14.50	16.80	17.10	16.60	15.50	16.70	16.80	16.40	17.50	24.50	18.00	13.30																	
Threose																			14.90	14.90	14.20	14.50	14.60	14.60	13.70	14.00	14.80	15.10	14.70	14.80	14.60	14.60	15.50	14.70	15.50	13.90
Allantoin	16.00	15.30	15.20	14.60	15.10	14.30	15.60	12.80	14.60	14.50	14.30	14.90	14.90	14.40	15.10	16.00	0.00	14.10																		
N-Acetylalanine																	15.70		15.10	14.70	11.10	14.90	14.70	14.70	14.40	14.00	14.50	15.60	14.50	14.60	14.80	15.00	14.60	15.30	15.90	13.70
Niacinamide, vitamin B3	20.59	20.28	19.94	19.53	19.20	19.44	19.45	19.64	19.65	19.70	19.35	19.56	20.10	19.05	19.59	19.75	21.69	19.28																		
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CAS #	RT (min)	CHEMRICH Class	InChiKeys	Pubchem ID	SMILES
Arabino-1,4-lactone	2782-09-4	14.54	Dicarboxylic acids	CUOKHACJLGPRHD-JJYYJPOSSA-N	17723	C(C1C(C(C(=O)O1)O)O)O
Glycylhenylalanine (Gly-Phe)	3321-03-7	21.59	Dipeptides	JBCLFWXMTIKCCB-VIFPVBQESA-N	92953	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN
Threonic acid	3909-12-4	13.60	Butyrates	JPIJQSOTBSSVTP-GBXIJSLDSA-N	151152	C(C(C(C(=O)O)O)O)O
N-Acetylglutamic acid	5817-08-3	12.99	Amino acids	RFMMMVDNIPUKGG-UHFFFAOYSA-N	185	CC(=O)NC(CCC(=O)O)C(=O)O
6-Deoxyglucose	7658-08-4	15.54	Deoxy sugars	PNNNRSAQSRJVSB-JGWLITMVSA-N	93579	CC(C(C(C(C=O)O)O)O)O
Pentadecanoic acid	1002-84-2	17.94	Saturated fatty acids	WQEPLUUGTLDZJY-UHFFFAOYSA-N	13849	CCCCCCCCCCCCCCC(=O)O
N-Methylalanine	100-61-8	8.41	Amino acids	AFBPFSWMIHJQDM-UHFFFAOYSA-N	7515	CNC1=CC=CC=C1
alpha-Tocopherol	10191-41-0	27.47	Tocopherols	GVJHHUAWPYXKBD-UHFFFAOYSA-N	2116	CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
Phenylacetic acid	103-82-2	10.26	Phenylacetates	WLJVXDMOQOGPHL-UHFFFAOYSA-N	999	C1=CC=C(C=C1)CC(=O)O
Aminomalonic acid	1068-84-4	12.51	Dicarboxylic acids	JINBYESILADKFW-UHFFFAOYSA-N	100714	C(C(=O)O)(C(=O)O)N
O-Phosphoethanolamine	1071-23-4	16.18	Amino alcohols	SUHOOTKUPISOBE-UHFFFAOYSA-N	1015	C(COP(=O)(O)O)N
beta-Alanine	107-95-9	11.99	Amino acids	UCMIRNVEIXFBKS-UHFFFAOYSA-N	239	C(CN)C(=O)O
Biuret	108-19-0	15.63	Urea	OHJMTUPIZMNBFR-UHFFFAOYSA-N	7913	NC(=O)NC(N)=O
3-Hydroxypyridine	109-00-2	7.92	Pyridines	GRFNBEZIAWKNCO-UHFFFAOYSA-N	7971	C1=CC(=CN=C1)O
1,3-Diaminopropane	109-76-2	14.68	Amines	XFNJVJPLKCPIBV-UHFFFAOYSA-N	428	C(CN)CN
Succinic acid	110-15-6	10.45	Dicarboxylic acids	KDYFGRWQOYBRFD-UHFFFAOYSA-N	1110	C(CC(=O)O)C(=O)O
Fumaric acid	110-17-8	10.95	Dicarboxylic acids	VZCYOOQTPOCHFL-OWOJBTEDSA-N	444972	C(=C/C(=O)O)C(=O)O
Sorbic acid	110-44-1	8.57	Unsaturated fatty acids	WSWCOQWTEOXDQX-MQQKCMAXSA-N	643460	CC=CC=CC(O)=O
Putrescine	110-60-1	15.74	Biogenic polyamines	KIDHWZJUCRJVML-UHFFFAOYSA-N	1045	C(CCN)CN
Maltotriose or similar trisaccharide	1109-28-0	30.62	Saccharides	FYGDTMLNYKFZSV-DZOUCCHMSA-N	439586	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Glutaric acid	110-94-1	11.68	Dicarboxylic acids	JFCQEDHGNNZCLN-UHFFFAOYSA-N	743	C(CC(=O)O)CC(=O)O
Squalene	111-02-4	25.29	Polyenes	YYGNTYWPHWGJRM-AAJYLUCBSA-N	638072	CC(C)=CCCC(C)=CCCC(C)=CCCC=C(/C)CCC=C(/C)CCC=C(C)C
Monoolein	111-03-5	24.80	Glycerides	RZRNAYUHWVFMIP-QJRAZLAKSA-N	12178130	[H][C@](O)(CO)COC(=O)CCCCCCCC=C/CCCCCCCC
Oleic acid	112-80-1	20.50	Unsaturated fatty acids	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	445639	CCCCCCCC/C=CCCCCCCCC(=O)O
Docosanoic acid	112-85-6	23.96	Saturated fatty acids	UKMSUNONTOPOIO-UHFFFAOYSA-N	8215	CCCCCCCCCCCCCCCCCCCCCC(=O)O
Guanosine	118-00-3	24.87	Purines	NYHBQMYGNKIUIF-UUOKFMHZSA-N	135398635	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
delta-Tocopherol	119-13-1	25.86	Tocopherols	GZIFEOYASATJEH-VHFRWLAGSA-N	92094	CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O
Vanillic acid	121-34-6	16.01	Hydroxybenzoate esthers	WKOLLVMJNQIZCI-UHFFFAOYSA-N	8468	COC1=C(C=CC(=C1)C(=O)O)O
Sphingosine	123-78-4	22.87	Amino alcohols	WWUZIQQURGPMPG-KRWOKUGFSA-N	5280335	CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO
alpha-Monostearin	123-94-4	24.97	Fatty acid esters	VBICKXHEKHSIBG-FQEVSTJZSA-N	15560610	[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC
Caprylic acid	124-07-2	9.78	Saturated fatty acids	WWZKQHOCKIZLMA-UHFFFAOYSA-N	379	CCCCCCCC(O)=O
Spermidine	124-20-9	20.82	Biogenic polyamines	ATHGHQPFGPMSJY-UHFFFAOYSA-N	1102	NCCCCNCCCN
Stearamide	124-26-5	22.41	Saturated fatty acids	LYRFLYHAGKPMFH-UHFFFAOYSA-N	31292	CCCCCCCCCCCCCCCCCC(N)=O
Pyruvic acid	127-17-3	6.56	Pyruvates	LCTONWCANYUPML-UHFFFAOYSA-N	1060	CC(=O)C(O)=O
2-Hydroxyglutaric acid	13095-48-2	13.80	Dicarboxylic acids	HWXBTNAVRSUOJR-VKHMYHEASA-N	439939	O[C@@H](CCC(O)=O)C(O)=O
N-Acetylneuraminic acid (Neu5Ac)	131-48-6	23.79	Amino alcohols	SQVRNKJHWKZAKO-PFQGKNLYSA-N	445063	NCCO
Dihydrosphingosine	13552-09-5	23.13	Ceramides	OTKJDMGTUTTYMP-UHFFFAOYSA-N	6603822	CCCCCCCCCCCCCCCC(O)C(N)CO
Sulfurol	137-00-8	11.25	Phenols	BKAWJIRCKVUVED-UHFFFAOYSA-N	1136	CC1=C(CCO)SC=N1
Erythronic acid	13752-84-6	13.40	Butyrates	JPIJQSOTBSSVTP-PWNYCUMCSA-N	2781043	OC[C@@H](O)[C@@H](O)C(O)=O
Ethanolamine	141-43-5	9.80	Amino alcohols	HZAXFHJVJLSVMW-UHFFFAOYSA-N	700	NCCO
Malonic acid	141-82-2	11.57	Dicarboxylic acids	OFOBLEOULBTSOW-UHFFFAOYSA-N	867	OC(=O)CC(O)=O
Monolaurin	142-18-7	20.34	Glycerides	ARIWANIATODDMH-UHFFFAOYSA-N	14871	O=C(OCC(O)CO)CCCCCCCCCCC
Caproic Acid	142-62-1	6.96	Saturated fatty acids	FUZZWVXGSFPDMH-UHFFFAOYSA-N	8892	CCCCCC(O)=O
Lauric acid	143-07-7	14.77	Saturated fatty acids	POULHZVOKOAJMA-UHFFFAOYSA-N	3893	CCCCCCCCCCCC(O)=O
Xanthosine	146-80-5	24.16	Ribonucleosides	UBORTCNDUKBEOP-UUOKFMHZSA-N	64959	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
Aldopentoses (Arabinose)	147-81-9	14.81	Pentoses	PYMYPHUHKUWMLA-WDCZJNDASA-N	66308	OC[C@@H](O)[C@@H](O)[C@H](O)C=O
Proline	147-85-3	10.24	Amino acids	ONIBWKKTOPOVIA-BYPYZUCNSA-N	145742	OC(=O)[C@@H]1CCCN1
ErythritolTheitol	149-32-6	12.96	Sugar alcohols	UNXHWFMMPAWVPI-ZXZARUISSA-N	222285	OC[C@H](O)[C@H](O)CO
Aldo/Keto pentose-5-phosphate	15673-79-7	19.41	Saccharides	ALQNUOMIEBHXQG-CRCLSJGQSA-L	23615346	C(C=O)C(C(COP(=O)([O-])[O-])O)O
2,3-Dihydroxypyridine	16867-04-2	10.46	Pyridines	GGOZGYRTNQBSSA-UHFFFAOYSA-N	28115	C1=CNC(=O)C(=C1)O
Dilaurin	17598-94-6	27.45	Saturated fatty acids	OQQOAWVKVDAJOI-UHFFFAOYSA-N	33979	CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC
Raffinose or similar trisaccharide	17629-30-0	29.16	Saccharides	BITMAWRCWSHCRW-XRZHKTLCSA-N	46223008	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O.O.O.O.O.O
Loganin or similar glycoside	18524-94-2	25.86	Phenols	AMBQHHVBBHTQBF-UOUCRYGSSA-N	87691	CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Cysteinylglycine	19246-18-5	18.93	Dipeptides	ZUKPVRWZDMRIEO-VKHMYHEASA-N	439498	N[C@@H](CS)C(=O)NCC(O)=O
2-Aminoacrylic acid	1948-56-7	8.77	Acrylic Acid	UQBOJOOOTLPNST-UHFFFAOYSA-N	123991	NC(=C)C(O)=O
Methyl tryptophan	21339-55-9	9.05	Amino acids	ZADWXFSZEAPBJS-JTQLQIEISA-N	676159	CN1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)N
2-Methylglyceric acid (2-Me-Glyc-Acid)	21620-60-0	10.49	Sugar acids	DGADNPLBVRLJGD-UHFFFAOYSA-N	560781	CC(CO)(C(=O)O)O
2-Palmitoylglycerol	23470-00-0	23.27	Glycerides	BBNYCLAREVXOSG-UHFFFAOYSA-N	123409	CCCCCCCCCCCCCCCC(=O)OC(CO)CO
Aldopentoses (Ribose)	24259-59-4	14.99	Pentoses	PYMYPHUHKUWMLA-MROZADKFSA-N	90428	C(C(C(C(C=O)O)O)O)O
Alanylalanine	2867-20-1	14.12	Dipeptides	DEFJQIDDEAULHB-UHFFFAOYSA-N	601	CC(C(=O)NC(C)C(=O)O)N
beta-Hydroxybutyric acid	150-83-4	8.23	Hydroxybuyrates	NBPUSGBJDWCHKC-UHFFFAOYSA-M	23676771	CC(CC(=O)[O-])O.[Na+]
Oleamide	301-01-0	21.77	Oleic acids	FATBGEAMYMYZAF-KTKRTIGZSA-N	5283387	CCCCCCCCC=C/CCCCCCCC(N)=O
Methionine sulfoxide	3226-65-1	17.00	Amino acids	QEFRNWWLZKMPFJ-UHFFFAOYSA-N	25244659	CS(=O)CCC(C(=O)[O-])[NH3+]
Decanoic Acid	334-48-5	12.39	Saturated fatty acids	GHVNFZFCNZKVNT-UHFFFAOYSA-N	2969	CCCCCCCCCC(O)=O
2-Methylserine	3398-40-1	9.18	Amino acids	CDUUKBXTEOFITR-UHFFFAOYSA-N	94309	CC(CO)(C(=O)O)N
Glucosamine	3416-24-8	17.90	Hexoamines	MSWZFWKMSRAUBD-IVMDWMLBSA-N	439213	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Glycerol-1-phosphate	34363-28-5	15.92	Glycerophosphates	WYHXKNIXHCIVHR-UHFFFAOYSA-L	43835013	C(C(COP(=O)([O-])[O-])O)O.O.O.O.O.O.O.[Na+].[Na+]
Galactinol or similar disaccharide	3687-64-7	26.10	Saccharides	VCWMRQDBPZKXKG-ZNVDUFQESA-N	11727586	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O
Citrulline	372-75-8	16.64	Amino acids	RHGKLRLOHDJJDR-BYPYZUCNSA-N	9750	N[C@@H](CCCNC(N)=O)C(O)=O
Palmitoleic acid	373-49-9	18.71	Unsaturated fatty acids	SECPZKHBENQXJG-FPLPWBNLSA-N	445638	CCCCCC/C=CCCCCCCCC(=O)O
Butane-1,2,3-triol	4435-50-1	10.09	Sugar alcohols	YAXKTBLXMTYWDQ-UHFFFAOYSA-N	20497	CC(C(CO)O)O
Leucine/isoleucine	443-79-8	10.16	Amino acids	AGPKZVBTJJNPAG-WHFBIAKZSA-N	6306	CC[C@H](C)[C@@H](C(=O)O)N
Cadaverine	462-94-2	16.81	Amines	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	273	C(CCN)CCN
Glyceric acid	473-81-4	10.64	Sugar acids	RBNPOMFGQQGHHO-UHFFFAOYSA-N	752	C(C(C(=O)O)O)O
Campesterol	474-62-4	28.33	Phytosterols	SGNBVLSWZMBQTH-PODYLUTMSA-N	173183	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Pinitol or similar methoxyinositol	484-68-4	16.69	Sugar alcohols	DSCFFEYYQKSRSV-FEPQRWDDSA-N	164619	COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O
2-Hydroxy-3-methylvaleric acid (2-Hyd-3-met-val-ac)	488-15-3	9.34	Pentanoic acids	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	7991	CCCCC(=O)O
Pentonic acids	488-30-2	16.00	Dicarboxylic acids	QXKAIJAYHKCRRA-JJYYJPOSSA-N	122045	C([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O
Pentitols	488-82-4	15.50	Sugar alcohols	HEBKCHPVOIAQTA-QWWZWVQMSA-N	94154	C([C@H](C([C@@H](CO)O)O)O)O
Ketopentose	488-84-6	14.98	Pentoses	ZAQJHHRNXZUBTE-NQXXGFSBSA-N	151261	C([C@H]([C@H](C(=O)CO)O)O)O
Dehydroascorbic acid	490-83-5	16.88	Sugar acids	SBJKKFFYIZUCET-JLAZNSOCSA-N	440667	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O
Dipicolinic acid	499-83-2	15.67	Pyridines	WJJMNDUMQPNECX-UHFFFAOYSA-N	10367	C1=CC(=NC(=C1)C(=O)O)C(=O)O
Tyrosol	501-94-0	13.81	Phenols	YCCILVSKPBXVIP-UHFFFAOYSA-N	10393	C1=CC(=CC=C1CCO)O
Dihydrouracil	504-07-4	12.30	Pyrimidines	OIVLITBTBDPEFK-UHFFFAOYSA-N	649	C1CNC(=O)NC1=O
Heptadecanoic acid	506-12-7	19.84	Saturated fatty acids	KEMQGTRYUADPNZ-UHFFFAOYSA-N	10465	CCCCCCCCCCCCCCCCC(O)=O
Arachidonic acid	506-32-1	21.81	Polyunsaturated fatty acids	YZXBAPSDXZZRGB-DOFZRALJSA-N	444899	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O
Serotonin	50-67-9	23.00	Biogenic monoamines	QZAYGJVTTNCVMB-UHFFFAOYSA-N	5202	C1=CC2=C(C=C1O)C(=CN2)CCN
Ascorbate, vitamin C	50-81-7	17.89	Vitamins	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	54670067	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
Glucose and similar aldohexoses	50-99-7	17.58	Saccharides	WQZGKKKJIJFFOK-GASJEMHNSA-N	107526	C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O
Hydroxyproline	51-35-4	13.22	Amino acids	PMMYEEVYMWASQN-DMTCNVIQSA-N	825	C1C(CNC1C(=O)O)O
Histamine	51-45-6	17.19	Amines	NTYJJOPFIAHURM-UHFFFAOYSA-N	774	C1=C(NC=N1)CCN
Tyramine	51-67-2	17.61	Non-protein Amino Acids	DZGWFCGJZKJUFP-UHFFFAOYSA-N	5610	C1=CC(=CC=C1CCN)O
Gluconic acid	526-95-4	18.42	Saccharides	RGHNJXZEOKUKBD-SQOUGZDYSA-N	10690	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Galactaric acid	526-99-8	18.83	Sugar acids	DSLZVSRJTYRBFB-DUHBMQHGSA-N	3037582	O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O
Cysteine	52-90-4	13.59	Amino acids	LEVWYRKDKASIDU-UHFFFAOYSA-N	67678	C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
Syringic acid	530-57-4	17.40	Phenols	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	10742	COC1=CC(=CC(OC)=C1O)C(O)=O
1,2,4-Benzenetriol	533-73-3	14.14	Phenols	GGNQRNBDZQJCCN-UHFFFAOYSA-N	10787	C1=CC(=C(C=C1O)O)O
Pipecolic acid	535-75-1	11.17	Pipecolic acids	HXEACLLIILLPRG-UHFFFAOYSA-N	849	OC(=O)C1CCCCN1
Tricaprylin	538-23-8	28.65	Glycerides	VLPFTAMPNXLGLX-UHFFFAOYSA-N	10850	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
Trilaurin	538-24-9	30.32	Glycerides	VMPHSYLJUKZBJJ-UHFFFAOYSA-N	10851	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Aminoadipic acid	542-32-5	15.38	Dicarboxylic acids	OYIFNHCXNCRBQI-BYPYZUCNSA-N	469	N[C@@H](CCCC(O)=O)C(O)=O
alpha-Monopalmitin	542-44-9	23.53	Fatty acid esters	QHZLMUACJMDIAE-UHFFFAOYSA-N	14900	CCCCCCCCCCCCCCCC(=O)OCC(CO)O
gamma-Tocopherol	54-28-4	26.52	Tocopherols	QUEDXNHFTDJVIY-DQCZWYHMSA-N	92729	CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
N-Acetylglycine	543-24-8	15.05	Dipeptides	OKJIRPAQVSHGFK-UHFFFAOYSA-N	10972	CC(=O)NCC(O)=O
Myristic acid	544-63-8	16.93	Saturated fatty acids	TUNFSRHWOTWDNC-UHFFFAOYSA-N	11005	CCCCCCCCCCCCCC(O)=O
3-Hydroxyanthranilic acid (3-Hydroxy-Ant-Ac)	548-93-6	17.08	Phenols	WJXSWCUQABXPFS-UHFFFAOYSA-N	86	NC1=C(O)C=CC=C1C(O)=O
3,4-Dihydroxybutanoic acid (3,4-diOH-But)	55191-53-2	12.01	Hydroxybuyrates	DZAIOXUZHHTJKN-VKHMYHEASA-N	10920498	C([C@@H](CO)O)C(=O)O
gamma-Aminobutyric Acid	56-12-2	13.29	Amino acids	BTCSSZJGUNDROE-UHFFFAOYSA-N	119	NCCCC(O)=O
Glycine	56-40-6	10.35	Amino acids	DHMQDGOQFOQNFH-UHFFFAOYSA-N	750	C(C(=O)O)N
Alanine	56-41-7	7.38	Amino acids	QNAYBMKLOCPYGJ-REOHCLBHSA-N	5950	C[C@@H](C(=O)O)N
Serine	56-45-1	11.06	Amino acids	MTCFGRXMJLQNBG-REOHCLBHSA-N	5951	C([C@@H](C(=O)O)N)O
2-Hydroxybutyric acid	565-70-8	7.72	Hydroxybuyrates	AFENDNXGAFYKQO-VKHMYHEASA-N	440864	CC[C@H](O)C(O)=O
Glucose-6-phosphate	56-73-5	21.31	Glucosephosphates	NBSCHQHZLSJFNQ-GASJEMHNSA-N	5958	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O
Glycerol	56-81-5	9.86	Sugar alcohols	PEDCQBHIVMGVHV-UHFFFAOYSA-N	753	C(C(CO)O)O
Aspartic acid	56-84-8	13.14	Amino acids	CKLJMWTZIZZHCS-REOHCLBHSA-N	5960	C([C@@H](C(=O)O)N)C(=O)O
Glutamine	56-85-9	16.09	Amino acids	ZDXPYRJPNDTMRX-VKHMYHEASA-N	5961	C(CC(=O)N)[C@@H](C(=O)O)N
Glutamic acid	56-86-0	13.17	Amino acids	WHUUTDBJXJRKMK-VKHMYHEASA-N	33032	C(CC(=O)O)[C@@H](C(=O)O)N
Lysine	56-87-1	17.66	Amino acids	KDXKERNSBIXSRK-YFKPBYRVSA-N	5962	C(CCN)C[C@@H](C(=O)O)N
Cystine	56-89-3	20.88	Amino acids	LEVWYRKDKASIDU-UHFFFAOYSA-N	595	C(C(C(=O)O)N)SSCC(C(=O)O)N
Palmitic acid	57-10-3	18.91	Saturated fatty acids	IPCSVZSSVZVIGE-UHFFFAOYSA-N	985	CCCCCCCCCCCCCCCC(=O)O
Stearic acid	57-11-4	20.73	Saturated fatty acids	QIQXTHQIDYTFRH-UHFFFAOYSA-N	5281	CCCCCCCCCCCCCCCCCC(=O)O
Fructose	57-48-7	17.11	Saccharides	BJHIKXHVCXFQLS-UYFOZJQFSA-N	5984	C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
Sucrose	57-50-1	23.88	Saccharides	CZMRCDWAGMRECN-UGDNZRGBSA-N	5988	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Cholesterol	57-88-5	27.60	Cholestenes	HVYWMOMLDIMFJA-DPAQBDIFSA-N	5997	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Anserine	584-85-0	24.25	Dipeptides	MYYIAHXIVFADCU-QMMMGPOBSA-N	112072	CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O
Aconitic acid	585-84-2	15.80	Dicarboxylic acids	GTZCVFVGUGFEME-IWQZZHSRSA-N	643757	OC(=O)CC(=CC(O)=O)C(O)=O
Inosine	58-63-9	23.40	Purines	UGQMRVRMYYASKQ-KQYNXXCUSA-N	135398641	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Uridine	58-96-8	22.42	Pyrimidine nucleosides	DRTQHJPVMGBUCF-XVFCMESISA-N	6029	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
Monomyristin	589-68-4	21.99	Saturated fatty acids	DCBSHORRWZKAKO-UHFFFAOYSA-N	79050	CCCCCCCCCCCCCC(=O)OCC(CO)O
4-Hydroxybutyric acid (4-OH-But)	591-81-1	9.35	Hydroxybuyrates	SJZRECIVHVDYJC-UHFFFAOYSA-N	10413	C(CC(=O)O)CO
Histidine	5934-29-2	17.62	Amino acids	HNDVDQJCIGZPNO-YFKPBYRVSA-N	6274	C1=C(NC=N1)C[C@@H](C(=O)O)N
2-Hydroxyisobutyric acid (2-OH-Iso-But-Ac)	594-61-6	6.78	Hydroxybuyrates	BWLBGMIXKSTLSX-UHFFFAOYSA-N	11671	CC(C)(O)C(O)=O
Citric acid	5949-29-1	16.56	Citrates	KRKNYBCHXYNGOX-UHFFFAOYSA-N	311	C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Niacin, vitamin B3	59-67-6	10.21	Vitamins	PVNIIMVLHYAWGP-UHFFFAOYSA-N	938	OC(=O)C1=CN=CC=C1
Melezitose or similar disaccharide	10030-67-8	29.85	Saccharides	CFXAVQUXSYFPDE-ZDVKUAOASA-N	16217716	C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O.O
Tyrosine	60-18-4	17.83	Amino acids	OUYCCCASQSFEME-QMMMGPOBSA-N	6057	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O
Cysteamine	60-23-1	21.43	Amines	UFULAYFCSOUIOV-UHFFFAOYSA-N	6058	NCCS
Homocysteine	6027-13-0	14.87	Amino acids	FFFHZYDWPBMWHY-VKHMYHEASA-N	91552	N[C@@H](CCS)C(O)=O
Creatinine	60-27-5	13.59	Amino acids	DDRJAANPRJIHGJ-UHFFFAOYSA-N	588	CN1CC(=O)N=C1N
Linoleic acid	60-33-3	20.45	Polyunsaturated fatty acids	OYHQOLUKZRVURQ-HZJYTTRNSA-N	5280450	CCCCCC=C/CC=C/CCCCCCCC(O)=O
Adenosine-5'-monophosphate (AMP)	61-19-8	26.87	Adenine nucleotides	UDMBCSSLTHHNCD-KQYNXXCUSA-N	6083	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
2-Hydroxyvaleric acid	617-31-2	8.29	Hydroxybuyrates	JRHWHSJDIILJAT-UHFFFAOYSA-N	98009	CCCC(O)C(O)=O
Malic acid	617-48-1	12.73	Dicarboxylic acids	BJEPYKJPYRNKOW-REOHCLBHSA-N	222656	O[C@@H](CC(O)=O)C(O)=O
Docosahexaenoic acid, 22-6, n-3 (DHA)	6217-54-5	23.47	Polyunsaturated fatty acids	MBMBGCFOFBJSGT-KUBAVDMBSA-N	445580	CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC(O)=O
6-Methyluracil	626-48-2	11.15	Pyrimidones	SHVCSCWHWMSGTE-UHFFFAOYSA-N	12283	CC1=CC(=O)NC(=O)N1
Palmitamide	629-54-9	20.71	Fatty amides	HSEMFIZWXHQJAE-UHFFFAOYSA-N	69421	CCCCCCCCCCCCCCCC(=O)N
Sumiki's Acid	6338-41-6	13.53	Furoic acids	PCSKKIUURRTAEM-UHFFFAOYSA-N	80642	OCC1=CC=C(O1)C(O)=O
Methionine	63-68-3	13.15	Amino acids	FFEARJCKVFRZRR-UHFFFAOYSA-N	6137	CSCC[C@@H](C(=O)O)N
Phenylalanine	63-91-2	14.46	Amino acids	COLNVLDHVKWLRT-UHFFFAOYSA-N	6140	C1=CC=C(C=C1)C[C@@H](C(=O)O)N
Fructose-6-phosphate	643-13-0	21.21	Saccharides	GSXOAOHZAIYLCY-HSUXUTPPSA-N	69507	C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
4-Hydroxyphenyllactic acid (4-HPLA)	6482-98-0	17.41	Phenols	JVGVDSSUAVXRDY-UHFFFAOYSA-N	9378	OC(CC1=CC=C(O)C=C1)C(O)=O
Pyridoxine, vitamin B6	65-23-6	17.38	Vitamins	LXNHXLLTXMVWPM-UHFFFAOYSA-N	1054	CC1=C(O)C(CO)=C(CO)C=N1
Thymine	65-71-4	11.77	Pyrimidines	RWQNBRDOKXIBIV-UHFFFAOYSA-N	1135	CC1=CNC(=O)NC1=O
Uracil	66-22-8	10.77	Pyrimidines	ISAKRJDGNUQOIC-UHFFFAOYSA-N	1174	C1=CNC(=O)NC1=O
Homoserine	672-15-1	12.25	Amino acids	UKAUYVFTDYCKQA-VKHMYHEASA-N	12647	N[C@@H](CCO)C(O)=O
Hypoxanthine	68-94-0	16.46	Purines	FDGQSTZJBFJUBT-UHFFFAOYSA-N	790	C1=NC2=C(N1)C(=O)N=CN2
4-Oxobutanoic acid	692-29-5	8.64	Hydroxybutyrates	UIUJIQZEACWQSV-UHFFFAOYSA-N	1112	C(CC(=O)O)C=O
Maltose or similar disaccharide	69-79-4	24.68	Saccharides	GUBGYTABKSRVRQ-QUYVBRFLSA-N	6255	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Xanthine	69-89-6	18.58	Purines	LRFVTYWOQMYALW-UHFFFAOYSA-N	1188	C1=NC2=C(N1)C(=O)NC(=O)N2
Uric acid	69-93-2	19.36	Purines	LEHOTFFKMJEONL-UHFFFAOYSA-N	1175	C12=C(NC(=O)N1)NC(=O)NC2=O
Ornithine	70-26-8	16.57	Amino acids	AHLPHDHHMVZTML-BYPYZUCNSA-N	6262	C(C[C@@H](C(=O)O)N)CN
Glycylproline	704-15-4	18.27	Dipeptides	KZNQNBZMBZJQJO-UHFFFAOYSA-N	79101	C1CC(N(C1)C(=O)CN)C(=O)O
Asparagine	70-47-3	14.92	Amino acids	DCXYFEDJOCDNAF-REOHCLBHSA-N	236	C(C(C(=O)O)N)C(=O)N
Cytosine	71-30-7	13.18	Pyrimidines	OPTASPLRGRRNAP-UHFFFAOYSA-N	597	C1=C(NC(=O)N=C1)N
Spermine	71-44-3	24.12	Biogenic polyamines	PFNFFQXMRSDOHW-UHFFFAOYSA-N	1103	C(CCNCCCN)CNCCCN
Leucrose	7158-70-5	24.85	Saccharides	JPFGFRMPGVDDGE-GWRCVIBKSA-N	12305019	C1C(C(C(C(O1)(CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O
Valine	72-18-4	9.05	Amino acids	KZSNJWFQEVHDMF-BYPYZUCNSA-N	6287	CC(C)[C@@H](C(=O)O)N
Threonine	72-19-5	11.40	Amino acids	AYFVYJQAPQTCCC-GBXIJSLDSA-N	6288	C[C@H]([C@@H](C(=O)O)N)O
Tryptophan	73-22-3	20.46	Amino acids	QIVBCDIJIAJPQS-VIFPVBQESA-N	6305	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
Adenine	73-24-5	17.12	Purines	GFFGJBXGBJISGV-UHFFFAOYSA-N	190	NC1=C2NC=NC2=NC=N1
Myoinositol-2-phosphate	7336-80-3	22.14	Inositol phosphates	INAPMGSXUVUWAF-UYSNGIAKSA-N	160886	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
Guanine	73-40-5	19.61	Purines	UYTPUPDQBNUYGX-UHFFFAOYSA-N	764	NC1=NC(=O)C2=C(N1)N=CN2
Phosphoric acid	7664-38-2	9.82	Polymers	NBIIXXVUZAFLBC-UHFFFAOYSA-N	1004	OP(O)(O)=O
Glycolic acid	79-14-1	6.97	Glycolates	AEMRFAOFKBGASW-UHFFFAOYSA-N	757	OCC(O)=O
Lactic acid	79-33-4	6.73	Hydroxybutyrates	JVTAAEKCZFNVCJ-REOHCLBHSA-N	107689	C[C@H](O)C(O)=O
Panthothenic acid, vitamin B5	79-83-4	18.34	Vitamins	GHOKWGTUZJEAQD-ZETCQYMHSA-N	6613	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
O-Methylphosphate	812-00-0	8.47	Organophosphates	CAAULPUQFIIOTL-UHFFFAOYSA-N	13130	COP(=O)(O)O
3-Phenyllactic acid (3-Phe-Lac-Ac)	828-01-3	13.94	Lactates	VOXXWSYKYCBWHO-UHFFFAOYSA-N	3848	OC(CC1=CC=CC=C1)C(O)=O
1,2-Dicaprin	82950-64-9	30.23	Fatty acid esters	GNSDEDOVXZDMKM-UHFFFAOYSA-N	1321	CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
beta-Sitosterol	83-46-5	28.96	Phytosterols	KZJWDPNRJALLNS-VJSFXXLFSA-N	222284	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Stigmasterol	83-48-7	28.50	Phytosterols	HCXVJBMSMIARIN-PHZDYDNGSA-N	5280794	CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Pyrogallol	87-66-1	13.41	Phenols	WQGWDDDVZFFDIG-UHFFFAOYSA-N	1057	[H]OC1=CC=CC(O[H])=C1O[H]
Saccharic acid	87-73-0	18.54	Saccharides	DSLZVSRJTYRBFB-LLEIAEIESA-N	33037	O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O
Myoinositol	87-89-8	19.31	Sugar alcohols	CDAISMWEOUEBRE-UHFFFAOYSA-N	892	C1(C(C(C(C(C1O)O)O)O)O)O
RIbitol	87-99-0	15.31	Sugar alcohols	HEBKCHPVOIAQTA-UHFFFAOYSA-N	827	C(C(C(C(CO)O)O)O)O
beta-Alanyllysine	90970-40-4	23.16	Dipeptides	PLDCWKCPEXNWJH-ZETCQYMHSA-N	440638	C(CCN)CC(C(=O)O)NC(=O)CCN
Threose	95-43-2	12.27	Pentoses	FMAORJIQYMIRHF-HERZVMAMSA-N	439574	[H][C@@]1(O)COC([H])(O)[C@]1([H])O
Allantoin	97-59-6	19.10	Hydantoins	POJWUDADGALRAB-UHFFFAOYSA-N	204	C1(C(=O)NC(=O)N1)NC(=O)N
N-Acetylalanine	97-69-8	9.68	Dipeptides	KTHDTJVBEPMMGL-VKHMYHEASA-N	88064	C[C@H](NC(C)=O)C(O)=O
Niacinamide, vitamin B3	98-92-0	12.69	Vitamins	DFPAKSUCGFBDDF-UHFFFAOYSA-N	936	NC(=O)C1=CC=CN=C1
METABOLITES_END
#END