#METABOLOMICS WORKBENCH cendalfr_20230605_111249 DATATRACK_ID:4064 STUDY_ID:ST002726 ANALYSIS_ID:AN004418 PROJECT_ID:PR001691
VERSION             	1
CREATED_ON             	June 6, 2023, 9:34 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolic and Proteomic Changes in Sickle Cell Disease and B-thalassemia Mouse
PR:PROJECT_TITLE                 	Splenic and Hepatic Macrophages and Peripheral Blood Mononuclear cells
PR:PROJECT_SUMMARY               	Sickle cell disease and Beta-thalassemia represent hemoglobinopathies arising
PR:PROJECT_SUMMARY               	from dysfunctional or under produced beta-globin chains, respectively. In both
PR:PROJECT_SUMMARY               	diseases, red blood cell injury and anemia are the impetus for end organ injury.
PR:PROJECT_SUMMARY               	Because persistent erythrophagocytosis is a hallmark of these genetic maladies
PR:PROJECT_SUMMARY               	it is critical to understand how macrophage phenotype polarizations in tissue
PR:PROJECT_SUMMARY               	compartments can inform on disease progression. Murine models of sickle cell
PR:PROJECT_SUMMARY               	disease and Beta-thalassemia allow for a basic understanding of mechanisms and
PR:PROJECT_SUMMARY               	provide for translation to human disease. A multi-omics approach to
PR:PROJECT_SUMMARY               	understanding macrophage metabolism and protein changes in two murine models of
PR:PROJECT_SUMMARY               	beta-globinopathy was performed on peripheral blood mononuclear cells as well as
PR:PROJECT_SUMMARY               	spleen and liver macrophages isolated from Berkley sickle cell disease (Berk-ss)
PR:PROJECT_SUMMARY               	and heterozygous B1/B2 globin gene deletion (Hbbth3/+) mice. Results from these
PR:PROJECT_SUMMARY               	experiments revealed the metabolome and proteome of macrophages are polarized to
PR:PROJECT_SUMMARY               	a distinct phenotype in Berk-ss and Hbbth3/+ compared each other and their
PR:PROJECT_SUMMARY               	common background mice (C57BL6/J). Further, spleen and liver macrophages
PR:PROJECT_SUMMARY               	revealed distinct disease specific phenotypes, suggesting macrophages become
PR:PROJECT_SUMMARY               	differentially polarized and reprogrammed within tissue compartments. We
PR:PROJECT_SUMMARY               	conclude that tissue recruitment, polarization, metabolic and proteomic
PR:PROJECT_SUMMARY               	reprogramming of macrophages in Berk-ss and Hbbth3/+ mice may be relevant to
PR:PROJECT_SUMMARY               	disease to progression in other tissue.
PR:INSTITUTE                     	University of Colorado School of Medicine
PR:LABORATORY                    	Laboratory of Angelo D'Alessandro in collaboratation with David Irwin
PR:LAST_NAME                     	Cendali
PR:FIRST_NAME                    	Francesca
PR:ADDRESS                       	13199 East Montview Boulevard, Aurora, CO, 80045, USA
PR:EMAIL                         	francesca.cendali@cuanschutz.edu
PR:PHONE                         	3037246131
#STUDY
ST:STUDY_TITLE                   	Metabolic and Proteomic Divergence is Present in Circulating Monocytes and
ST:STUDY_TITLE                   	Tissue Resident Macrophages from Berkeley Sickle Cell Anemia and B-thalassemia
ST:STUDY_TITLE                   	mice (Spleen)
ST:STUDY_SUMMARY                 	Sickle cell disease and Beta-thalassemia represent hemoglobinopathies arising
ST:STUDY_SUMMARY                 	from dysfunctional or under produced beta-globin chains, respectively. In both
ST:STUDY_SUMMARY                 	diseases, red blood cell injury and anemia are the impetus for end organ injury.
ST:STUDY_SUMMARY                 	Because persistent erythrophagocytosis is a hallmark of these genetic maladies
ST:STUDY_SUMMARY                 	it is critical to understand how macrophage phenotype polarizations in tissue
ST:STUDY_SUMMARY                 	compartments can inform on disease progression. Murine models of sickle cell
ST:STUDY_SUMMARY                 	disease and Beta-thalassemia allow for a basic understanding of mechanisms and
ST:STUDY_SUMMARY                 	provide for translation to human disease. A multi-omics approach to
ST:STUDY_SUMMARY                 	understanding macrophage metabolism and protein changes in two murine models of
ST:STUDY_SUMMARY                 	beta-globinopathy was performed on peripheral blood mononuclear cells as well as
ST:STUDY_SUMMARY                 	spleen and liver macrophages isolated from Berkley sickle cell disease (Berk-ss)
ST:STUDY_SUMMARY                 	and heterozygous B1/B2 globin gene deletion (Hbbth3/+) mice. Results from these
ST:STUDY_SUMMARY                 	experiments revealed the metabolome and proteome of macrophages are polarized to
ST:STUDY_SUMMARY                 	a distinct phenotype in Berk-ss and Hbbth3/+ compared each other and their
ST:STUDY_SUMMARY                 	common background mice (C57BL6/J). Further, spleen and liver macrophages
ST:STUDY_SUMMARY                 	revealed distinct disease specific phenotypes, suggesting macrophages become
ST:STUDY_SUMMARY                 	differentially polarized and reprogrammed within tissue compartments. We
ST:STUDY_SUMMARY                 	conclude that tissue recruitment, polarization, metabolic and proteomic
ST:STUDY_SUMMARY                 	reprogramming of macrophages in Berk-ss and Hbbth3/+ mice may be relevant to
ST:STUDY_SUMMARY                 	disease to progression in other tissue.
ST:INSTITUTE                     	University of Colorado School of Medicine
ST:LABORATORY                    	Laboratory of Angelo D'Alessandro in collaboratation with David Irwin
ST:LAST_NAME                     	Cendali
ST:FIRST_NAME                    	Francesca
ST:ADDRESS                       	13199 East Montview Boulevard, Aurora, CO, 80045, USA
ST:EMAIL                         	francesca.cendali@cuanschutz.edu
ST:PHONE                         	3037246131
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	30	Factor:WT	RAW_FILE_NAME=F2-94-30
SUBJECT_SAMPLE_FACTORS           	-	31	Factor:WT	RAW_FILE_NAME=F2-94-31
SUBJECT_SAMPLE_FACTORS           	-	32	Factor:WT	RAW_FILE_NAME=F2-94-32
SUBJECT_SAMPLE_FACTORS           	-	33	Factor:WT	RAW_FILE_NAME=F2-94-33
SUBJECT_SAMPLE_FACTORS           	-	34	Factor:WT	RAW_FILE_NAME=F2-94-34
SUBJECT_SAMPLE_FACTORS           	-	35	Factor:WT	RAW_FILE_NAME=F2-94-35
SUBJECT_SAMPLE_FACTORS           	-	36	Factor:WT	RAW_FILE_NAME=F2-94-36
SUBJECT_SAMPLE_FACTORS           	-	37	Factor:WT	RAW_FILE_NAME=F2-94-37
SUBJECT_SAMPLE_FACTORS           	-	38	Factor:WT	RAW_FILE_NAME=F2-94-38
SUBJECT_SAMPLE_FACTORS           	-	39	Factor:WT	RAW_FILE_NAME=F2-94-39
SUBJECT_SAMPLE_FACTORS           	-	40	Factor:WT	RAW_FILE_NAME=F2-94-40
SUBJECT_SAMPLE_FACTORS           	-	41	Factor:Berk	RAW_FILE_NAME=F2-94-41
SUBJECT_SAMPLE_FACTORS           	-	42	Factor:Berk	RAW_FILE_NAME=F2-94-42
SUBJECT_SAMPLE_FACTORS           	-	43	Factor:Berk	RAW_FILE_NAME=F2-94-43
SUBJECT_SAMPLE_FACTORS           	-	44	Factor:Berk	RAW_FILE_NAME=F2-94-44
SUBJECT_SAMPLE_FACTORS           	-	45	Factor:Berk	RAW_FILE_NAME=F2-94-45
SUBJECT_SAMPLE_FACTORS           	-	46	Factor:Berk	RAW_FILE_NAME=F2-94-46
SUBJECT_SAMPLE_FACTORS           	-	47	Factor:Berk	RAW_FILE_NAME=F2-94-47
SUBJECT_SAMPLE_FACTORS           	-	48	Factor:Berk	RAW_FILE_NAME=F2-94-48
SUBJECT_SAMPLE_FACTORS           	-	49	Factor:Berk	RAW_FILE_NAME=F2-94-49
SUBJECT_SAMPLE_FACTORS           	-	50	Factor:Berk	RAW_FILE_NAME=F2-94-50
SUBJECT_SAMPLE_FACTORS           	-	51	Factor:Beta Thal	RAW_FILE_NAME=F2-94-51
SUBJECT_SAMPLE_FACTORS           	-	52	Factor:Beta Thal	RAW_FILE_NAME=F2-94-52
SUBJECT_SAMPLE_FACTORS           	-	53	Factor:Beta Thal	RAW_FILE_NAME=F2-94-53
SUBJECT_SAMPLE_FACTORS           	-	54	Factor:Beta Thal	RAW_FILE_NAME=F2-94-54
SUBJECT_SAMPLE_FACTORS           	-	55	Factor:Beta Thal	RAW_FILE_NAME=F2-94-55
SUBJECT_SAMPLE_FACTORS           	-	56	Factor:Beta Thal	RAW_FILE_NAME=F2-94-56
SUBJECT_SAMPLE_FACTORS           	-	57	Factor:Beta Thal	RAW_FILE_NAME=F2-94-57
SUBJECT_SAMPLE_FACTORS           	-	58	Factor:Beta Thal	RAW_FILE_NAME=F2-94-58
SUBJECT_SAMPLE_FACTORS           	-	59	Factor:Beta Thal	RAW_FILE_NAME=F2-94-59
SUBJECT_SAMPLE_FACTORS           	-	60	Factor:Beta Thal	RAW_FILE_NAME=F2-94-60
#COLLECTION
CO:COLLECTION_SUMMARY            	The spleen organ tissue were harvested, finely minced, and each organ placed
CO:COLLECTION_SUMMARY            	individually in 2mL Eppendorf tubes containing 1mL of DMEM with Collagenase D
CO:COLLECTION_SUMMARY            	(Sigma Aldrich, product #11088866001). The tissues were incubated at 37C with
CO:COLLECTION_SUMMARY            	agitation for 30 minutes. After incubation, 100 uL of 0.1M EDTA was added to the
CO:COLLECTION_SUMMARY            	tissue-containing tubes and placed on ice. A single cell suspension was created
CO:COLLECTION_SUMMARY            	by addition of Hanks buffered salt solution (HBSS, Corning, product #MT21022CV),
CO:COLLECTION_SUMMARY            	passing through a 100 um filter, and collected in a 15 mL conical tube. The cell
CO:COLLECTION_SUMMARY            	suspension was spun at 500g for 5 minutes and the supernatant discarded. The
CO:COLLECTION_SUMMARY            	remaining tissue/cell solution was resuspended in 5ml of RBC lysis buffer
CO:COLLECTION_SUMMARY            	(Invitrogen eBiosciences, product #00-4333-57), incubated at room temperature
CO:COLLECTION_SUMMARY            	for 15 minutes, and centrifuged at 500g for 5 minutes, this step was repeated if
CO:COLLECTION_SUMMARY            	RBC presence was sustained. Next, the cells were washed with Miltenyi buffer
CO:COLLECTION_SUMMARY            	(HBSS, 0.5M EDTA, Fetal bovine serum), resuspended in 180uL Miltenyi buffer, and
CO:COLLECTION_SUMMARY            	incubated on ice with CD11b Microbeads (Miltenyi Biotech, product #130-093-636)
CO:COLLECTION_SUMMARY            	for 15minutes. Positive cells were isolated using magnetic LS columns (Miltenyi
CO:COLLECTION_SUMMARY            	Biotech, product #130-042-401), collected in 2 mL Eppendorf tubes, counted, and
CO:COLLECTION_SUMMARY            	then final pellet aliquots were frozen in liquid nitrogen and stored at -80C.
CO:COLLECTION_SUMMARY            	continuously using LabScribe2 and analyzed offline.
CO:SAMPLE_TYPE                   	Macrophages
#TREATMENT
TR:TREATMENT_SUMMARY             	Eight- to ten-week-old female C57Bl/6 WT, Berk-ss, or Hbbth3/+ mice were either
TR:TREATMENT_SUMMARY             	obtained from Jackson Laboratories (Bar Harbor, ME, USA) or our in-house Berk
TR:TREATMENT_SUMMARY             	SCD mouse colony. Mice were housed and bred in an AAALAC accredited animal
TR:TREATMENT_SUMMARY             	facility at the University of Colorado, Denver, Anschutz Medical campus and were
TR:TREATMENT_SUMMARY             	maintained on a 12:12 light-dark cycle with food and water available ad libitum.
TR:TREATMENT_SUMMARY             	Female heterozygous Berk-ss mice were bred with male homozygous Berkss mice to
TR:TREATMENT_SUMMARY             	generate homozygous offspring. Specifically, Berk-ss mice with genotype
TR:TREATMENT_SUMMARY             	Tg(HuminiLCR α1 Gγ Aγ δ βs ) Hba0/0 Hbb0/0 and the hemizygous with genotype
TR:TREATMENT_SUMMARY             	Tg(Hu-miniLCR α1 Gγ Aγ δ βs ) Hba0/0 Hbb0 Hbb+ were littermates. Genotyping
TR:TREATMENT_SUMMARY             	of mice used for breeding and experiments was performed by TransnetYX (Cordova,
TR:TREATMENT_SUMMARY             	TN, USA). A total of 21 mice (C57Bl/6: n=10, Berk-ss mice: n=11, Hbbth3/+ =10)
TR:TREATMENT_SUMMARY             	were used in the present investigation and levels of discomfort and distress
TR:TREATMENT_SUMMARY             	were monitored daily by the in-house animal care staff, with a veterinarian
TR:TREATMENT_SUMMARY             	available as needed. All experimental procedures were conducted under the
TR:TREATMENT_SUMMARY             	guidelines recommended by The Journal of Physiology (11), the National
TR:TREATMENT_SUMMARY             	Institutes of Health and were approved by the Institutional Animal Care and Use
TR:TREATMENT_SUMMARY             	Committee at the University of Colorado, Denver, Anschutz Medical Campus.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Spleen macrophages were extracted in methanol:acetonitrile:water (5:3:2 v/v/v
SP:SAMPLEPREP_SUMMARY            	– at a 1x10^6 cells/ml) ). The samples were vortexed for 30mins at 4°C. The
SP:SAMPLEPREP_SUMMARY            	samples were then spun down at 18,213 g for 10 minutes, 4°C and 50uL of
SP:SAMPLEPREP_SUMMARY            	supernatant was transferred to autosampler vial.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Negative ion Mode
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 1 mM ammonium acetate
CH:SOLVENT_B                     	95% acetonitrile/5% water; 1 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min
CH:FLOW_GRADIENT                 	100-0% B, 3-5 min hold at 0% B
CH:FLOW_RATE                     	.450ml/min
CH:COLUMN_TEMPERATURE            	45
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms,
MS:MS_COMMENTS                   	microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV,
MS:MS_COMMENTS                   	capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas
MS:MS_COMMENTS                   	0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were
MS:MS_COMMENTS                   	annotated and integrated using Maven in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak Area
MS_METABOLITE_DATA_START
Samples	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46	47	48	49	50	51	52	53	54	55	56	57	58	59	60
Factors	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal
L-aspartate	2.46E+06	1.31E+06	3.22E+05	1.94E+06	6.09E+05	1.30E+06	1.44E+06	1.39E+06	2.84E+05	1.17E+06	1.11E+06	1.50E+05	1.32E+05	1.46E+05	3.10E+05	2.72E+05	8.53E+05	1.63E+06	1.49E+05	6.21E+04	1.08E+06	4.72E+05	1.44E+05	1.55E+05	1.95E+05	7.13E+05	2.12E+05	8.69E+05	4.12E+05	3.12E+05	1.47E+05
ATP	2.42E+04	5.58E+03	1.54E+03	0.00E+00	0.00E+00	3.87E+03	1.03E+04	6.97E+03	1.43E+04	1.11E+05	2.21E+04	3.05E+03	0.00E+00	1.82E+03	0.00E+00	8.55E+03	2.54E+03	1.88E+03	6.38E+03	0.00E+00	0.00E+00	5.15E+04	0.00E+00	0.00E+00	0.00E+00	6.03E+03	3.24E+03	2.86E+03	4.02E+03	6.10E+03	1.35E+03
ADP	1.07E+05	8.61E+04	1.18E+04	1.86E+04	5.09E+03	1.05E+05	8.51E+04	9.79E+04	7.79E+03	1.63E+05	1.04E+05	0.00E+00	0.00E+00	0.00E+00	8.36E+03	5.05E+04	9.31E+04	1.84E+04	0.00E+00	0.00E+00	2.54E+03	5.85E+04	0.00E+00	0.00E+00	0.00E+00	4.02E+04	0.00E+00	1.90E+04	3.70E+03	0.00E+00	0.00E+00
GMP	1.46E+04	8.67E+04	0.00E+00	2.31E+05	3.29E+04	9.14E+04	6.24E+04	4.26E+04	0.00E+00	1.12E+05	5.78E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	4.56E+04	1.93E+05	0.00E+00	0.00E+00	8.42E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	4.68E+04	0.00E+00	1.44E+05	4.41E+04	4.38E+04	0.00E+00
CTP	1.67E+04	2.49E+04	1.60E+04	4.84E+04	2.88E+04	1.89E+04	2.19E+04	2.39E+04	2.56E+04	9.39E+03	2.09E+04	2.86E+04	2.26E+04	2.83E+04	1.92E+04	1.56E+04	2.03E+04	3.31E+04	1.57E+04	7.28E+04	4.01E+04	1.98E+04	3.04E+04	1.87E+04	1.81E+04	2.12E+04	1.34E+04	4.30E+04	4.09E+04	2.78E+04	2.30E+04
Thymidine	6.36E+04	3.20E+04	6.31E+04	1.35E+04	5.82E+04	6.23E+04	2.46E+04	2.22E+04	2.63E+04	3.04E+04	4.11E+04	5.43E+04	3.56E+04	3.12E+04	1.67E+04	2.83E+04	4.82E+04	1.38E+04	4.49E+04	3.95E+04	2.75E+04	2.21E+04	1.87E+04	5.35E+04	2.43E+04	6.36E+04	3.66E+04	1.23E+04	1.35E+04	1.09E+03	2.81E+04
UDP	1.56E+06	1.31E+06	1.21E+06	1.11E+06	1.23E+06	1.41E+06	1.03E+06	1.70E+06	1.43E+06	1.11E+06	1.38E+06	1.03E+06	9.58E+05	1.29E+06	1.02E+06	1.07E+06	1.09E+06	8.80E+05	1.03E+06	8.54E+05	1.23E+06	1.30E+06	1.41E+06	9.42E+05	8.18E+05	1.38E+06	1.37E+06	7.63E+05	8.68E+05	9.17E+05	1.18E+06
UMP	1.07E+04	3.39E+04	0.00E+00	3.97E+05	2.19E+04	7.24E+04	4.98E+04	2.62E+04	0.00E+00	5.37E+04	4.70E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	1.49E+04	1.63E+05	0.00E+00	0.00E+00	2.62E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	3.03E+04	0.00E+00	1.45E+05	1.87E+04	4.59E+04	0.00E+00
IDP	4.50E+05	3.52E+05	2.67E+05	3.09E+05	2.63E+05	3.58E+05	3.19E+05	2.70E+05	4.08E+05	4.67E+05	4.26E+05	3.35E+05	2.72E+05	3.35E+05	3.93E+05	3.84E+05	2.73E+05	2.03E+05	3.00E+05	3.65E+04	6.71E+04	3.20E+05	5.85E+05	3.41E+05	3.49E+05	3.67E+05	3.85E+05	2.16E+05	1.92E+05	2.66E+05	2.99E+05
Xanthine	7.19E+04	2.44E+04	7.29E+04	1.69E+05	4.16E+04	1.85E+05	1.56E+05	3.34E+04	3.77E+04	7.81E+04	9.67E+04	4.43E+04	8.35E+02	4.68E+04	1.81E+04	1.82E+04	7.08E+03	2.81E+05	0.00E+00	0.00E+00	1.26E+05	0.00E+00	0.00E+00	1.57E+04	1.77E+04	1.05E+05	5.84E+03	1.44E+05	7.44E+04	9.63E+04	1.15E+04
5-Hydroxyisourate	4.98E+04	3.74E+04	3.92E+04	4.14E+04	1.41E+04	2.54E+04	3.27E+04	3.80E+04	4.02E+04	1.63E+04	2.63E+04	1.57E+04	3.59E+04	3.40E+04	2.43E+04	2.98E+04	1.60E+04	2.87E+04	2.28E+04	2.41E+04	3.53E+04	3.92E+04	3.70E+04	2.37E+04	2.41E+04	2.29E+04	5.58E+04	2.36E+04	3.55E+04	3.40E+04	4.48E+04
Urate	1.93E+04	1.54E+05	1.43E+05	1.43E+05	8.61E+04	2.89E+05	2.28E+05	2.30E+05	1.43E+05	1.26E+05	1.47E+05	1.13E+05	6.51E+04	7.85E+04	0.00E+00	1.52E+05	2.79E+05	6.76E+05	6.06E+04	1.64E+03	3.19E+04	3.35E+05	9.16E+04	5.33E+04	6.54E+04	1.60E+05	2.51E+04	2.74E+05	2.86E+05	3.57E+05	1.22E+05
3',5'-Cyclic IMP	1.51E+07	1.28E+07	1.20E+07	1.20E+07	1.33E+07	1.28E+07	1.23E+07	1.31E+07	1.37E+07	1.23E+07	1.27E+07	9.99E+06	8.94E+06	1.26E+07	1.36E+07	1.27E+07	1.32E+07	8.48E+06	1.24E+07	1.89E+05	8.78E+05	9.65E+06	2.01E+07	1.23E+07	1.01E+07	1.40E+07	1.50E+07	1.52E+07	1.27E+07	1.53E+07	1.30E+07
UDP-glucose	7.69E+03	1.11E+04	0.00E+00	1.90E+04	0.00E+00	1.04E+04	0.00E+00	7.64E+03	0.00E+00	1.32E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	8.07E+03	0.00E+00	0.00E+00	1.13E+03	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	8.72E+03	0.00E+00	0.00E+00	0.00E+00
ADP-D-ribose	6.62E+03	1.12E+04	0.00E+00	3.81E+04	0.00E+00	2.79E+04	7.74E+03	2.44E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	5.38E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	4.65E+04	1.79E+04	1.68E+04	0.00E+00
Phosphate	6.06E+06	5.27E+06	5.36E+06	4.93E+06	4.58E+06	6.69E+06	5.29E+06	5.27E+06	6.01E+06	9.13E+06	6.40E+06	8.33E+06	5.25E+06	7.54E+06	6.24E+06	5.75E+06	4.82E+06	4.08E+06	6.80E+06	1.24E+07	1.21E+07	5.83E+06	5.42E+06	7.59E+06	8.75E+06	6.58E+06	5.20E+06	3.60E+06	3.22E+06	3.86E+06	5.30E+06
Diphosphate	6.89E+04	5.10E+04	5.13E+04	5.32E+04	4.86E+04	7.27E+04	3.41E+04	3.50E+04	9.47E+04	1.04E+05	7.19E+04	1.24E+05	7.90E+04	9.90E+04	6.87E+04	6.48E+04	3.61E+04	2.87E+04	1.02E+05	6.25E+05	3.07E+05	6.67E+04	3.26E+04	9.10E+04	9.96E+04	7.49E+04	4.52E+04	3.63E+04	4.53E+04	0.00E+00	3.78E+04
D-Glucose	1.60E+07	1.43E+07	1.98E+07	1.13E+07	1.44E+07	1.71E+07	1.24E+07	1.38E+07	1.91E+07	2.11E+07	2.05E+07	2.22E+07	1.62E+07	2.06E+07	1.69E+07	1.80E+07	1.17E+07	6.60E+06	1.90E+07	1.98E+07	1.57E+07	1.88E+07	1.74E+07	2.08E+07	1.97E+07	2.08E+07	1.49E+07	7.47E+06	9.51E+06	1.08E+07	1.96E+07
D-Glucose 6-phosphate	8.85E+04	1.07E+05	1.39E+04	2.06E+05	4.30E+04	2.24E+05	1.50E+05	1.41E+05	2.27E+04	2.54E+05	1.43E+05	0.00E+00	0.00E+00	0.00E+00	7.18E+03	4.42E+03	4.11E+04	3.42E+05	0.00E+00	1.21E+04	5.24E+04	2.85E+04	0.00E+00	0.00E+00	0.00E+00	8.41E+04	0.00E+00	1.47E+05	5.85E+04	9.91E+04	6.83E+03
D-Fructose 1-6-bisphosphate	1.71E+04	3.00E+04	5.04E+03	2.12E+04	0.00E+00	5.68E+04	5.54E+04	4.88E+04	6.55E+04	1.23E+05	8.39E+04	8.09E+02	0.00E+00	0.00E+00	3.30E+04	9.38E+03	1.04E+03	2.43E+04	1.88E+04	1.40E+04	1.72E+04	3.30E+04	0.00E+00	8.75E+02	0.00E+00	1.08E+05	0.00E+00	2.08E+04	0.00E+00	0.00E+00	0.00E+00
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	1.89E+05	1.43E+05	1.55E+04	2.10E+05	2.68E+04	1.48E+05	1.23E+05	2.39E+05	2.95E+04	1.61E+05	3.84E+04	4.80E+03	3.48E+03	6.00E+03	2.36E+04	1.02E+04	2.67E+04	1.20E+05	4.19E+03	7.25E+03	1.01E+05	3.99E+04	6.30E+03	6.39E+03	4.32E+03	4.66E+04	3.77E+03	1.60E+05	2.79E+04	5.26E+04	3.69E+03
1-3-Bisphosphoglycerate	1.25E+04	8.74E+03	5.32E+03	1.83E+04	9.99E+03	1.01E+04	1.18E+04	1.39E+04	1.08E+04	1.34E+04	6.50E+03	1.91E+04	1.42E+04	5.66E+03	9.56E+03	6.78E+03	8.23E+02	1.87E+04	9.49E+03	9.34E+03	1.03E+04	1.33E+04	7.81E+03	4.66E+03	2.35E+03	7.59E+03	1.16E+04	1.64E+04	6.72E+03	9.06E+03	3.56E+03
2/3-Phospho-D-glycerate	1.18E+05	1.44E+05	1.74E+04	1.76E+05	2.91E+04	1.85E+05	1.52E+05	1.66E+05	3.15E+04	3.93E+05	2.12E+05	0.00E+00	0.00E+00	0.00E+00	5.21E+04	7.64E+04	1.01E+05	1.57E+05	2.85E+04	8.71E+03	1.55E+05	1.07E+05	1.02E+03	0.00E+00	0.00E+00	1.16E+05	0.00E+00	2.12E+05	1.47E+04	2.20E+04	1.50E+04
Pyruvate	405674.2	407668.7	544754.9	376087	480888.1	507831.7	439696.5	579474.2	463017.8	703910.8	552382.9	486022	450078.2	476658.5	370185.1	493921.7	357960.5	325283.6	457132	339102.2	435114.8	565192.1	425208.4	639370	577869	499199.7	333218.8	257931.5	296303	279819.5	439398.4
Lactate	9.96E+06	6.50E+06	9.99E+06	6.12E+06	6.32E+06	8.29E+06	7.57E+06	8.83E+06	8.90E+06	1.16E+07	1.10E+07	9.73E+06	8.81E+06	8.93E+06	8.38E+06	8.28E+06	4.99E+06	5.20E+06	7.70E+06	6.51E+06	7.57E+06	9.74E+06	7.06E+06	1.10E+07	9.88E+06	9.10E+06	7.46E+06	3.83E+06	4.26E+06	4.81E+06	8.83E+06
Mannitol	3.46E+05	3.14E+05	3.76E+05	2.12E+05	1.42E+05	4.92E+05	3.34E+05	3.85E+05	3.74E+05	5.66E+05	4.57E+05	5.58E+05	4.23E+05	4.33E+05	3.02E+05	3.49E+05	9.77E+04	2.07E+05	2.39E+05	1.31E+04	8.36E+04	5.50E+05	2.93E+05	3.70E+05	4.01E+05	5.08E+05	3.84E+05	1.95E+05	8.33E+04	2.68E+05	3.91E+05
D-Ribose	4.74E+05	4.14E+05	5.43E+05	3.60E+05	3.47E+05	4.96E+05	3.31E+05	4.50E+05	5.05E+05	6.10E+05	6.78E+05	5.62E+05	4.27E+05	5.91E+05	4.79E+05	4.96E+05	2.56E+05	2.32E+05	5.07E+05	4.75E+05	4.98E+05	4.72E+05	5.12E+05	5.55E+05	5.34E+05	5.98E+05	4.28E+05	2.34E+05	3.15E+05	3.00E+05	6.11E+05
Citrate	9.02E+06	4.52E+06	2.68E+06	2.18E+06	1.66E+06	3.27E+06	2.86E+06	5.49E+06	4.05E+07	7.26E+07	4.24E+07	2.67E+06	2.88E+06	2.21E+06	2.15E+06	1.70E+06	1.69E+06	1.13E+06	2.86E+06	5.99E+05	3.01E+06	3.71E+06	1.51E+06	5.01E+06	9.59E+06	3.77E+06	2.31E+06	7.72E+05	5.97E+05	9.57E+05	4.31E+07
2-Oxoglutarate	3.28E+05	2.03E+05	4.22E+03	2.65E+04	0.00E+00	1.72E+04	1.97E+04	4.19E+04	9.78E+03	1.88E+04	2.19E+04	7.50E+04	7.89E+04	7.95E+04	1.29E+03	1.51E+03	0.00E+00	8.25E+04	1.12E+03	1.66E+03	0.00E+00	1.23E+06	1.21E+06	1.51E+06	9.57E+05	1.08E+06	3.55E+05	4.07E+04	0.00E+00	4.56E+03	0.00E+00
Succinate	3.36E+05	1.84E+05	3.18E+05	1.64E+05	1.01E+05	3.34E+05	2.81E+05	2.86E+05	3.95E+05	5.61E+05	3.55E+05	4.83E+05	4.20E+05	5.07E+05	3.66E+05	3.45E+05	1.09E+05	1.48E+05	2.50E+05	3.73E+04	9.10E+04	4.91E+05	2.73E+05	5.02E+05	5.15E+05	2.89E+05	2.43E+05	1.07E+05	1.09E+05	1.66E+05	3.29E+05
Fumarate	2.33E+05	1.11E+05	6.58E+04	1.23E+05	6.44E+04	1.31E+05	9.32E+04	1.20E+05	7.05E+04	1.27E+05	1.08E+05	3.75E+04	2.28E+04	3.32E+04	8.37E+04	5.73E+04	7.12E+04	5.67E+04	4.53E+04	1.27E+04	1.02E+05	9.46E+04	2.14E+04	6.02E+04	6.96E+04	1.16E+05	4.09E+04	7.62E+04	8.18E+04	8.52E+04	5.07E+04
Malate	2.94E+06	1.05E+06	6.85E+05	1.27E+06	7.02E+05	1.74E+06	1.22E+06	1.49E+06	4.98E+05	1.58E+06	1.28E+06	4.68E+05	3.56E+05	4.47E+05	8.59E+05	6.66E+05	8.53E+05	7.02E+05	3.30E+05	1.36E+05	1.39E+06	9.58E+05	4.22E+05	7.35E+05	1.02E+06	1.47E+06	4.49E+05	8.26E+05	8.03E+05	7.73E+05	7.70E+05
2-Hydroxyglutarate/Citramalate	2.45E+05	1.48E+05	1.05E+05	1.31E+05	1.01E+05	1.94E+05	1.61E+05	1.75E+05	1.49E+05	2.49E+05	3.14E+05	7.84E+04	6.05E+04	8.80E+04	8.34E+04	5.06E+04	5.97E+04	5.66E+04	4.29E+04	2.35E+04	5.34E+04	1.58E+05	9.90E+04	1.00E+05	8.05E+04	1.49E+05	8.40E+04	8.04E+04	4.72E+04	7.47E+04	1.90E+05
alpha-D-Ribose 1-phosphate	5.79E+04	8.69E+04	1.50E+04	2.75E+05	3.99E+04	1.69E+05	1.07E+05	8.51E+04	0.00E+00	2.22E+05	1.36E+05	0.00E+00	0.00E+00	0.00E+00	1.99E+04	2.21E+04	5.40E+04	3.34E+05	0.00E+00	5.57E+03	9.49E+04	5.98E+03	0.00E+00	0.00E+00	0.00E+00	9.60E+04	0.00E+00	2.00E+05	6.13E+04	1.00E+05	1.84E+04
5-Phospho-alpha-D-ribose 1-diphosphate	5.95E+04	7.31E+04	8.99E+04	9.42E+04	5.05E+04	7.74E+04	8.59E+04	1.26E+05	8.01E+04	8.49E+04	8.65E+04	8.29E+04	8.90E+04	9.23E+04	6.94E+04	9.85E+04	1.11E+05	1.09E+05	9.30E+04	1.02E+05	6.37E+04	8.70E+04	9.87E+04	9.10E+04	9.50E+04	8.13E+04	5.30E+04	1.21E+05	1.02E+05	1.03E+05	8.46E+04
Glutathione disulfide	6.07E+04	1.44E+05	0.00E+00	9.33E+04	2.31E+04	2.53E+05	1.28E+05	6.18E+04	3.77E+04	2.97E+05	1.54E+05	0.00E+00	0.00E+00	0.00E+00	2.54E+04	2.75E+04	7.46E+04	9.05E+04	0.00E+00	4.07E+03	3.49E+04	3.32E+04	0.00E+00	0.00E+00	0.00E+00	8.10E+04	0.00E+00	4.45E+04	7.88E+03	9.86E+03	0.00E+00
5-Oxoproline	5.89E+06	5.52E+05	4.04E+05	5.97E+05	4.05E+05	6.18E+05	1.08E+06	9.27E+05	1.66E+05	3.03E+05	5.88E+05	1.95E+05	1.05E+05	1.64E+05	3.82E+05	2.69E+05	2.93E+05	7.34E+05	1.04E+05	1.29E+05	1.11E+06	6.89E+05	3.25E+05	2.48E+05	3.29E+05	6.48E+05	5.79E+05	6.16E+05	2.42E+05	2.53E+05	2.69E+05
Ascorbate	4.45E+05	1.17E+04	2.99E+04	3.11E+04	4.94E+04	4.01E+04	2.70E+04	3.27E+04	3.65E+04	1.73E+04	2.63E+04	1.02E+04	1.03E+04	1.65E+04	2.57E+04	2.09E+04	4.46E+04	5.01E+05	1.05E+04	1.45E+04	2.07E+04	1.82E+04	1.38E+04	2.46E+04	5.71E+03	1.64E+04	2.79E+04	2.82E+04	2.07E+04	2.27E+04	1.75E+04
Dehydroascorbate	1.90E+05	1.51E+05	6.84E+04	1.45E+05	6.22E+04	1.75E+05	1.32E+05	1.93E+05	1.32E+06	2.93E+06	1.69E+06	2.39E+04	4.88E+04	5.32E+04	3.91E+04	4.69E+04	5.40E+04	2.93E+05	4.14E+04	1.19E+04	6.99E+04	9.66E+04	3.89E+04	8.67E+04	1.44E+05	1.01E+05	6.08E+04	5.12E+04	2.17E+04	3.67E+04	8.99E+05
3-Phosphonooxypyruvate	4.45E+04	3.95E+04	2.93E+04	5.60E+04	7.40E+04	6.07E+04	5.64E+04	5.27E+04	3.21E+04	4.28E+04	4.04E+04	5.20E+04	5.60E+04	3.75E+04	3.12E+04	5.74E+04	4.30E+04	6.95E+04	5.29E+04	4.78E+04	4.78E+04	4.72E+04	3.31E+04	4.06E+04	3.04E+04	3.92E+04	4.52E+04	5.53E+04	7.17E+04	7.39E+04	4.74E+04
5-10-Methenyltetrahydrofolate	4.58E+04	1.34E+04	4.15E+04	1.18E+04	5.40E+04	3.92E+04	1.42E+04	2.84E+04	6.76E+04	9.16E+04	3.62E+05	4.81E+04	7.07E+04	9.14E+04	2.45E+04	3.41E+04	9.16E+03	9.72E+03	2.62E+05	1.58E+05	1.19E+05	7.25E+04	3.00E+04	4.66E+04	5.13E+04	4.73E+04	5.77E+04	4.55E+03	1.25E+04	1.27E+04	3.26E+05
Dihydrofolate	2.51E+03	0.00E+00	6.50E+03	0.00E+00	8.98E+03	4.58E+03	0.00E+00	4.64E+03	1.33E+04	1.38E+04	4.96E+04	5.17E+03	9.53E+03	1.46E+04	3.81E+03	1.80E+03	2.41E+03	1.17E+03	3.55E+04	1.76E+04	1.16E+04	1.25E+04	2.16E+03	4.58E+03	6.56E+03	2.82E+03	8.33E+03	0.00E+00	0.00E+00	0.00E+00	3.50E+04
Ornithine	7.97E+05	7.11E+04	5.49E+04	7.41E+04	4.19E+04	6.32E+04	1.07E+05	8.11E+04	3.14E+04	1.10E+05	7.23E+04	6.86E+04	5.13E+04	1.99E+04	5.15E+04	1.81E+04	2.72E+04	1.15E+05	6.53E+04	2.82E+04	1.95E+05	1.15E+05	4.08E+04	8.90E+04	1.73E+05	1.08E+05	8.08E+04	7.26E+04	3.46E+04	2.64E+04	5.74E+04
1-4-beta-D-Xylan	6.10E+05	6.17E+05	6.77E+05	4.03E+05	5.43E+05	6.37E+05	5.35E+05	5.80E+05	6.25E+05	7.39E+05	7.35E+05	7.78E+05	7.19E+05	7.45E+05	6.81E+05	6.72E+05	4.54E+05	3.24E+05	6.34E+05	6.00E+05	5.53E+05	6.70E+05	6.56E+05	7.31E+05	7.91E+05	7.05E+05	4.24E+05	2.85E+05	3.16E+05	4.13E+05	6.20E+05
Taurine	1.68E+06	3.22E+06	2.91E+05	4.24E+06	1.77E+06	4.29E+06	4.67E+06	4.25E+06	7.22E+05	3.57E+06	3.32E+06	0.00E+00	9.38E+03	0.00E+00	4.81E+05	7.82E+05	1.88E+06	1.11E+07	1.35E+05	0.00E+00	7.38E+05	6.58E+05	0.00E+00	0.00E+00	0.00E+00	1.74E+06	1.01E+04	3.76E+06	1.83E+06	2.03E+06	2.40E+05
L-Cysteate	5.26E+04	4.28E+04	4.25E+04	3.60E+04	4.13E+04	4.47E+04	4.05E+04	4.50E+04	3.76E+04	2.82E+04	2.04E+04	7.90E+04	4.67E+04	3.10E+04	3.59E+04	3.76E+04	5.38E+04	4.95E+04	3.30E+04	3.99E+04	2.54E+04	4.68E+04	3.15E+04	4.19E+04	5.50E+04	4.68E+04	4.48E+04	2.94E+04	5.76E+04	5.92E+04	3.78E+04
1D-myo-Inositol 1-4-bisphosphate	1.71E+04	3.00E+04	5.04E+03	2.12E+04	0.00E+00	5.68E+04	5.54E+04	4.88E+04	6.55E+04	1.23E+05	8.39E+04	0.00E+00	0.00E+00	0.00E+00	3.30E+04	9.38E+03	1.04E+03	2.43E+04	1.88E+04	1.40E+04	1.72E+04	3.30E+04	0.00E+00	8.75E+02	0.00E+00	1.08E+05	0.00E+00	2.08E+04	0.00E+00	0.00E+00	0.00E+00
Ethanolamine phosphate	8.99E+04	2.48E+05	9.01E+03	2.93E+05	7.63E+04	2.86E+05	2.20E+05	2.43E+05	4.39E+04	6.45E+05	3.31E+05	0.00E+00	0.00E+00	0.00E+00	9.24E+03	1.40E+04	7.78E+04	2.81E+05	1.05E+03	1.65E+03	1.11E+05	5.21E+04	9.58E+02	7.33E+02	0.00E+00	1.81E+05	1.06E+03	7.46E+04	2.40E+04	1.77E+04	1.54E+03
Butanoic/Butyric acid	4.71E+04	7.79E+04	6.72E+04	7.83E+04	4.71E+04	4.42E+04	6.74E+04	4.49E+04	5.89E+04	6.10E+04	4.03E+04	9.57E+04	7.03E+04	3.00E+04	4.34E+04	4.88E+04	6.96E+04	6.17E+04	4.47E+04	5.77E+04	7.29E+04	4.94E+04	7.03E+04	4.04E+04	8.11E+04	6.77E+04	6.95E+04	7.06E+04	7.35E+04	7.42E+04	4.91E+04
Pentanoate (valerate)	1.16E+05	1.24E+05	8.11E+04	1.49E+05	1.55E+05	4.57E+04	9.21E+04	9.54E+04	5.11E+04	7.04E+04	1.03E+05	6.47E+04	5.59E+04	9.30E+04	7.65E+04	1.02E+05	1.01E+05	1.66E+05	7.48E+04	7.51E+04	6.54E+04	6.99E+04	4.31E+04	8.53E+04	8.47E+04	9.60E+04	8.76E+04	1.17E+05	1.30E+05	1.20E+05	1.15E+05
Heptanoic acid	2.81E+05	2.85E+05	2.48E+05	2.38E+05	2.54E+05	2.35E+05	1.86E+05	2.46E+05	3.19E+05	3.23E+05	2.52E+05	3.45E+05	2.79E+05	2.96E+05	2.58E+05	2.70E+05	2.57E+05	2.61E+05	3.02E+05	2.89E+05	2.86E+05	2.42E+05	2.66E+05	2.67E+05	2.75E+05	2.76E+05	3.00E+05	1.97E+05	2.64E+05	2.85E+05	3.11E+05
Octanoic acid (caprylic acid)	4.95E+06	4.97E+06	4.70E+06	1.84E+06	2.72E+06	3.00E+06	1.36E+06	3.16E+06	6.27E+06	1.28E+07	5.09E+06	7.08E+06	6.69E+06	8.14E+06	3.53E+06	3.08E+06	2.05E+06	1.72E+06	7.12E+06	5.66E+06	7.18E+06	3.80E+06	6.18E+06	9.09E+06	1.88E+07	7.77E+06	6.43E+06	2.18E+06	2.25E+06	2.24E+06	6.03E+06
Nonanoic acid (pelargonic acid)	1.62E+06	7.63E+05	8.01E+05	4.13E+05	6.03E+05	6.01E+05	4.17E+05	5.59E+05	8.38E+05	7.66E+05	6.92E+05	7.06E+05	5.50E+05	7.80E+05	8.26E+05	6.84E+05	6.74E+05	6.28E+05	7.42E+05	6.64E+05	6.52E+05	6.05E+05	5.50E+05	6.31E+05	5.92E+05	5.49E+05	6.24E+05	5.31E+05	4.70E+05	6.86E+05	7.64E+05
Decanoic acid (capric acid)	7.55E+05	3.21E+05	3.86E+05	1.62E+05	2.81E+05	2.92E+05	2.07E+05	2.52E+05	4.04E+05	3.95E+05	3.96E+05	4.49E+05	2.49E+05	3.44E+05	3.37E+05	2.97E+05	2.68E+05	2.96E+05	6.96E+05	3.19E+05	3.40E+05	2.01E+05	3.00E+05	2.47E+05	4.36E+05	3.23E+05	3.20E+05	1.86E+05	2.14E+05	3.84E+05	4.22E+05
Dodecanoic acid (lauric acid)	1.30E+06	3.81E+05	4.41E+05	3.98E+05	4.20E+05	2.30E+05	4.06E+05	4.40E+05	5.93E+05	4.49E+05	7.11E+05	1.48E+06	5.28E+05	4.03E+05	6.70E+05	3.29E+05	3.16E+05	6.93E+05	1.03E+06	4.67E+05	7.92E+05	3.00E+05	2.98E+05	1.07E+06	1.15E+06	5.72E+05	5.86E+05	2.96E+05	3.54E+05	2.94E+05	3.98E+05
Tetradecanoic acid (myristic acid)	7.92E+06	1.42E+06	2.17E+06	1.16E+06	1.10E+06	1.00E+06	1.52E+06	1.79E+06	2.58E+06	1.91E+06	2.88E+06	5.87E+06	3.00E+06	2.39E+06	1.61E+06	1.18E+06	1.08E+06	2.68E+06	2.76E+06	3.65E+06	6.86E+06	1.95E+06	1.04E+06	4.72E+06	7.20E+06	1.98E+06	1.39E+06	1.34E+06	1.43E+06	9.94E+05	4.19E+06
Hexadecanoic acid (palmitic acid)	1.29E+08	3.05E+07	4.14E+07	3.33E+07	8.25E+07	2.65E+07	3.06E+07	3.67E+07	7.02E+07	6.36E+07	3.10E+07	4.41E+07	5.04E+07	1.08E+08	4.85E+07	3.35E+07	6.85E+07	3.68E+07	5.67E+07	3.87E+08	3.64E+08	4.07E+07	4.73E+07	6.97E+07	8.35E+07	5.81E+07	4.83E+07	3.13E+07	9.36E+07	2.76E+07	3.30E+08
Octadecanoic acid (stearic acid)	5.59E+07	1.85E+07	2.10E+07	1.62E+07	4.85E+07	1.35E+07	1.04E+07	2.70E+07	3.14E+07	3.04E+07	3.14E+07	1.63E+07	1.99E+07	6.63E+07	1.97E+07	1.83E+07	2.09E+07	2.63E+07	1.49E+07	6.17E+07	9.87E+07	2.36E+07	4.15E+07	4.05E+07	2.25E+07	3.84E+07	4.47E+07	1.80E+07	3.67E+07	1.83E+07	1.08E+08
Tetradecenoic acid (myristoleic acid)	6.91E+05	2.08E+05	2.80E+05	1.61E+05	1.27E+05	1.59E+05	1.89E+05	2.16E+05	1.92E+05	2.89E+05	3.82E+05	9.96E+05	5.10E+05	2.16E+05	2.44E+05	1.72E+05	7.69E+04	5.43E+05	1.19E+06	2.48E+05	5.97E+05	2.28E+05	1.35E+05	6.98E+05	1.05E+06	4.34E+05	2.58E+05	1.60E+05	1.17E+05	1.41E+05	2.49E+05
Hexadecenoic acid (Palmitoleic acid)	2.47E+07	3.25E+06	5.06E+06	2.33E+06	3.06E+06	2.23E+06	2.63E+06	3.08E+06	6.53E+06	6.39E+06	5.72E+06	1.33E+07	6.85E+06	7.69E+06	1.99E+06	2.06E+06	1.57E+06	6.62E+06	1.38E+07	1.55E+07	2.58E+07	3.17E+06	2.10E+06	1.01E+07	1.42E+07	7.65E+06	3.30E+06	2.40E+06	3.78E+06	1.81E+06	1.02E+07
Octadecenoic acid (Oleic acid)	9.68E+07	9.06E+06	1.64E+07	1.13E+07	2.90E+07	8.59E+06	9.29E+06	9.36E+06	2.29E+07	2.51E+07	1.26E+07	1.45E+07	2.88E+07	5.49E+07	1.00E+07	8.78E+06	2.37E+07	1.56E+07	3.26E+07	2.87E+08	1.93E+08	9.42E+06	1.38E+07	1.74E+07	3.36E+07	1.92E+07	2.09E+07	7.25E+06	4.31E+07	8.71E+06	1.76E+08
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	1.52E+07	4.91E+06	7.97E+06	8.05E+06	7.05E+06	4.52E+06	7.09E+06	5.09E+06	1.01E+07	2.06E+07	8.32E+06	4.62E+06	9.26E+06	2.03E+07	4.12E+06	4.06E+06	9.71E+06	7.10E+06	2.18E+07	1.37E+08	1.00E+08	5.16E+06	5.56E+06	3.79E+06	2.36E+07	9.03E+06	7.33E+06	4.57E+06	1.62E+07	6.39E+06	6.25E+07
a-Linolenic acid (Octadecatrienoic acid)	8.03E+05	1.70E+05	3.05E+05	2.52E+05	2.19E+05	2.63E+05	3.93E+05	2.58E+05	5.74E+05	7.46E+05	4.86E+05	3.00E+05	5.28E+05	8.16E+05	3.51E+05	2.30E+05	4.01E+05	6.15E+05	1.32E+06	3.04E+06	3.77E+06	2.18E+05	1.72E+05	2.17E+05	8.46E+05	3.01E+05	3.17E+05	1.59E+05	5.80E+05	3.60E+05	1.59E+06
Arachidonic acid (Eicosatetraenoic acid)	1.87E+07	4.03E+06	9.70E+06	7.30E+06	6.76E+06	5.36E+06	5.43E+06	5.81E+06	8.13E+06	3.05E+07	8.80E+06	7.62E+06	2.12E+07	3.66E+07	2.61E+06	5.72E+06	1.92E+07	1.30E+07	2.90E+07	2.35E+08	1.61E+08	5.63E+06	8.56E+06	4.67E+06	4.61E+07	9.29E+06	1.14E+07	6.86E+06	1.95E+07	8.56E+06	1.25E+08
Docosahexaenoic acid	3.93E+06	7.80E+05	2.23E+06	1.66E+06	2.42E+06	1.02E+06	1.07E+06	1.09E+06	1.30E+06	4.60E+06	1.46E+06	1.54E+06	3.33E+06	5.97E+06	7.63E+05	1.08E+06	2.89E+06	1.59E+06	4.75E+06	4.52E+07	3.04E+07	8.57E+05	1.87E+06	1.10E+06	1.13E+07	1.74E+06	2.08E+06	6.90E+05	4.29E+06	8.76E+05	1.51E+07
Eicosapentaenoic acid	3.81E+06	4.32E+05	7.70E+05	1.85E+05	4.61E+05	1.56E+03	2.97E+05	5.79E+05	1.15E+06	5.32E+05	9.20E+05	1.42E+06	1.09E+06	1.01E+06	9.12E+05	6.32E+05	1.19E+05	6.57E+05	2.46E+05	0.00E+00	1.74E+06	9.03E+05	1.43E+05	2.07E+06	4.16E+06	1.25E+06	5.54E+05	3.85E+05	1.60E+05	2.86E+05	7.20E+05
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatrienoic acid)	3.26E+06	5.25E+05	1.17E+06	7.61E+05	1.05E+06	5.37E+05	5.45E+05	4.47E+05	6.53E+05	1.92E+06	7.56E+05	7.13E+05	1.83E+06	3.22E+06	3.17E+05	5.64E+05	1.60E+06	7.16E+05	2.92E+06	2.04E+07	1.67E+07	6.36E+05	1.29E+06	6.80E+05	3.59E+06	1.20E+06	1.42E+06	5.05E+05	3.03E+06	6.13E+05	1.52E+07
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid)	1.39E+06	5.88E+05	1.81E+06	8.42E+05	1.66E+06	5.10E+05	5.45E+05	4.42E+05	8.94E+05	2.50E+06	1.10E+06	1.04E+06	3.20E+06	8.23E+06	2.79E+05	6.57E+05	1.99E+06	6.75E+05	3.04E+06	2.27E+07	1.72E+07	7.85E+05	1.73E+06	8.90E+05	4.74E+06	1.32E+06	1.95E+06	6.58E+05	3.87E+06	6.82E+05	1.65E+07
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	parent	medRt
L-aspartate	132.0286	0.22
ATP	505.9850	0.21
ADP	426.0220	0.22
GMP	362.0507	0.22
CTP	481.9821	0.27
Thymidine	241.0816	0.27
UDP	402.9995	0.25
UMP	323.0283	0.22
IDP	427.0070	0.22
Xanthine	151.0250	0.24
5-Hydroxyisourate	183.0127	0.27
Urate	167.0201	0.23
3',5'-Cyclic IMP	329.0298	0.21
UDP-glucose	565.0471	0.22
ADP-D-ribose	558.0638	0.22
Phosphate	96.9680	0.22
Diphosphate	176.9345	0.22
D-Glucose	179.0549	0.26
D-Glucose 6-phosphate	259.0221	0.22
D-Fructose 1-6-bisphosphate	338.9884	0.21
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	168.9883	0.25
1-3-Bisphosphoglycerate	264.9521	0.25
2/3-Phospho-D-glycerate	184.9845	0.22
Pyruvate	87.00715	0.2424555
Lactate	89.0228	0.24
Mannitol	181.0708	0.25
D-Ribose	149.0447	0.25
Citrate	191.0188	0.22
2-Oxoglutarate	145.0131	0.22
Succinate	117.0177	0.22
Fumarate	115.0023	0.22
Malate	133.0127	0.22
2-Hydroxyglutarate/Citramalate	147.0285	0.22
alpha-D-Ribose 1-phosphate	229.0115	0.22
5-Phospho-alpha-D-ribose 1-diphosphate	388.9401	0.26
Glutathione disulfide	611.1445	0.22
5-Oxoproline	128.0340	0.23
Ascorbate	175.0259	0.23
Dehydroascorbate	173.0080	0.22
3-Phosphonooxypyruvate	182.9670	0.27
5-10-Methenyltetrahydrofolate	455.1561	0.66
Dihydrofolate	442.1525	0.65
Ornithine	131.0811	0.27
1-4-beta-D-Xylan	131.0334	0.25
Taurine	124.0059	0.24
L-Cysteate	167.9961	0.27
1D-myo-Inositol 1-4-bisphosphate	338.9884	0.21
Ethanolamine phosphate	140.0107	0.23
Butanoic/Butyric acid	87.0436	0.25
Pentanoate (valerate)	101.0593	0.26
Heptanoic acid	129.0908	0.56
Octanoic acid (caprylic acid)	143.1064	0.57
Nonanoic acid (pelargonic acid)	157.1222	0.60
Decanoic acid (capric acid)	171.1379	0.63
Dodecanoic acid (lauric acid)	199.1698	0.67
Tetradecanoic acid (myristic acid)	227.2011	0.73
Hexadecanoic acid (palmitic acid)	255.2325	0.80
Octadecanoic acid (stearic acid)	283.2638	0.87
Tetradecenoic acid (myristoleic acid)	225.1855	0.69
Hexadecenoic acid (Palmitoleic acid)	253.2168	0.75
Octadecenoic acid (Oleic acid)	281.2481	0.81
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	279.2325	0.76
a-Linolenic acid (Octadecatrienoic acid)	277.2168	0.73
Arachidonic acid (Eicosatetraenoic acid)	303.2326	0.75
Docosahexaenoic acid	327.2327	0.74
Eicosapentaenoic acid	301.2169	0.79
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatrienoic acid)	305.2481	0.79
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid)	329.2484	0.77
METABOLITES_END
#END