#METABOLOMICS WORKBENCH cendalfr_20230605_101545 DATATRACK_ID:4063 STUDY_ID:ST002725 ANALYSIS_ID:AN004416 PROJECT_ID:PR001691
VERSION             	1
CREATED_ON             	June 6, 2023, 9:33 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 (PBMC's)
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           	-	1	Factor:WT	RAW_FILE_NAME=F2-94-01
SUBJECT_SAMPLE_FACTORS           	-	2	Factor:WT	RAW_FILE_NAME=F2-94-02
SUBJECT_SAMPLE_FACTORS           	-	3	Factor:WT	RAW_FILE_NAME=F2-94-03
SUBJECT_SAMPLE_FACTORS           	-	4	Factor:WT	RAW_FILE_NAME=F2-94-04
SUBJECT_SAMPLE_FACTORS           	-	5	Factor:WT	RAW_FILE_NAME=F2-94-05
SUBJECT_SAMPLE_FACTORS           	-	6	Factor:WT	RAW_FILE_NAME=F2-94-06
SUBJECT_SAMPLE_FACTORS           	-	7	Factor:WT	RAW_FILE_NAME=F2-94-07
SUBJECT_SAMPLE_FACTORS           	-	8	Factor:WT	RAW_FILE_NAME=F2-94-08
SUBJECT_SAMPLE_FACTORS           	-	9	Factor:WT	RAW_FILE_NAME=F2-94-09
SUBJECT_SAMPLE_FACTORS           	-	10	Factor:WT	RAW_FILE_NAME=F2-94-10
SUBJECT_SAMPLE_FACTORS           	-	11	Factor:WT	RAW_FILE_NAME=F2-94-11
SUBJECT_SAMPLE_FACTORS           	-	12	Factor:Berk	RAW_FILE_NAME=F2-94-12
SUBJECT_SAMPLE_FACTORS           	-	13	Factor:Berk	RAW_FILE_NAME=F2-94-13
SUBJECT_SAMPLE_FACTORS           	-	14	Factor:Berk	RAW_FILE_NAME=F2-94-14
SUBJECT_SAMPLE_FACTORS           	-	15	Factor:Berk	RAW_FILE_NAME=F2-94-15
SUBJECT_SAMPLE_FACTORS           	-	16	Factor:Berk	RAW_FILE_NAME=F2-94-16
SUBJECT_SAMPLE_FACTORS           	-	17	Factor:Berk	RAW_FILE_NAME=F2-94-17
SUBJECT_SAMPLE_FACTORS           	-	18	Factor:Berk	RAW_FILE_NAME=F2-94-18
SUBJECT_SAMPLE_FACTORS           	-	19	Factor:Beta Thal	RAW_FILE_NAME=F2-94-19
SUBJECT_SAMPLE_FACTORS           	-	20	Factor:Beta Thal	RAW_FILE_NAME=F2-94-20
SUBJECT_SAMPLE_FACTORS           	-	21	Factor:Beta Thal	RAW_FILE_NAME=F2-94-21
SUBJECT_SAMPLE_FACTORS           	-	22	Factor:Beta Thal	RAW_FILE_NAME=F2-94-22
SUBJECT_SAMPLE_FACTORS           	-	23	Factor:Beta Thal	RAW_FILE_NAME=F2-94-23
SUBJECT_SAMPLE_FACTORS           	-	24	Factor:Beta Thal	RAW_FILE_NAME=F2-94-24
SUBJECT_SAMPLE_FACTORS           	-	25	Factor:Beta Thal	RAW_FILE_NAME=F2-94-25
SUBJECT_SAMPLE_FACTORS           	-	26	Factor:Beta Thal	RAW_FILE_NAME=F2-94-26
SUBJECT_SAMPLE_FACTORS           	-	27	Factor:Beta Thal	RAW_FILE_NAME=F2-94-27
SUBJECT_SAMPLE_FACTORS           	-	28	Factor:Beta Thal	RAW_FILE_NAME=F2-94-28
SUBJECT_SAMPLE_FACTORS           	-	29	Factor:Beta Thal	RAW_FILE_NAME=F2-94-29
#COLLECTION
CO:COLLECTION_SUMMARY            	Whole blood samples (1 mL) were obtained from animals via cardiac puncture,
CO:COLLECTION_SUMMARY            	using a syringe with a 26-gauge needle, and placed in an EDTA treated tube. The
CO:COLLECTION_SUMMARY            	blood was transferred to a 15 mL conical tube and diluted 2:1, sterile PBS:
CO:COLLECTION_SUMMARY            	blood, and gently mixed. Lympholyte® Mammal Cell Separation media (Cedarlane
CO:COLLECTION_SUMMARY            	Labs, product # CL5115) was gently added to the bottom of the blood solution and
CO:COLLECTION_SUMMARY            	spun at 1400 rpm for 30 minutes in a refrigerated centrifuge. After
CO:COLLECTION_SUMMARY            	centrifugation, layers were visualized, the PBMC layer (midlayer) was extracted
CO:COLLECTION_SUMMARY            	and resuspended in a new tube. The isolated PBMC’s were washed using ~14mL
CO:COLLECTION_SUMMARY            	sterile PBS, spun at 1800 rpm for 10 minutes, excess PBS was removed, cells were
CO:COLLECTION_SUMMARY            	resuspended in 1-2mL for counting, and the final pellet was frozen in liquid
CO:COLLECTION_SUMMARY            	nitrogen and stored at -80C.
CO:SAMPLE_TYPE                   	Mononuclear cells
#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 and liver macrophages and peripheral blood mononuclear cells (PBMCs) were
SP:SAMPLEPREP_SUMMARY            	extracted in methanol:acetonitrile:water (5:3:2 v/v/v – at a 1x10^6 cells/ml)
SP:SAMPLEPREP_SUMMARY            	). The samples were vortexed for 30mins at 4°C. The samples were then spun down
SP:SAMPLEPREP_SUMMARY            	at 18,213 g for 10 minutes, 4°C and 50uL of supernatant was transferred to
SP:SAMPLEPREP_SUMMARY            	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	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29
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: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	Factor:Beta Thal
L-aspartate	3.45E+05	2.62E+05	2.42E+06	4.57E+05	1.14E+06	3.26E+05	4.42E+05	1.19E+05	8.53E+04	3.30E+05	4.20E+05	2.18E+05	8.58E+05	1.20E+06	1.74E+06	1.46E+06	4.20E+06	1.55E+06	1.02E+06	1.25E+06	6.34E+05	1.11E+06	1.47E+05	2.09E+06	1.84E+06	8.78E+05	8.49E+05	9.06E+05	1.71E+06
ATP	3.51E+05	4.20E+05	2.38E+05	1.99E+05	2.30E+05	7.53E+05	2.28E+05	2.47E+04	8.31E+04	1.06E+06	2.05E+06	2.21E+04	5.51E+04	1.64E+05	1.83E+05	4.23E+05	4.34E+05	9.16E+04	5.85E+04	5.43E+05	1.30E+05	1.04E+05	9.31E+04	1.37E+06	1.47E+05	6.03E+04	5.35E+04	3.01E+04	4.81E+04
ADP	7.72E+05	4.14E+05	1.23E+06	4.13E+05	1.33E+06	1.02E+06	3.14E+05	5.32E+04	9.84E+04	4.76E+05	8.92E+05	5.48E+04	3.92E+05	4.95E+05	1.07E+06	1.23E+06	1.35E+06	3.92E+05	3.35E+05	2.26E+06	5.04E+05	5.98E+05	9.14E+04	2.59E+06	8.52E+05	6.30E+05	6.13E+05	5.69E+05	5.42E+05
GDP	7.58E+04	8.29E+04	4.95E+04	5.68E+04	5.46E+04	2.31E+05	6.87E+04	6.52E+03	5.22E+03	1.84E+05	2.64E+05	1.15E+03	1.96E+04	2.47E+04	4.62E+04	1.07E+05	1.58E+05	4.75E+04	1.84E+04	1.02E+05	4.61E+04	3.72E+04	1.80E+04	2.21E+05	5.30E+04	3.09E+04	1.95E+04	2.76E+04	2.21E+04
GMP	7.11E+04	3.91E+03	5.14E+05	5.93E+04	3.25E+05	6.26E+04	1.82E+04	0.00E+00	0.00E+00	4.93E+04	5.27E+04	0.00E+00	5.74E+04	6.25E+04	2.02E+05	1.44E+05	4.12E+05	3.76E+04	8.39E+04	5.77E+05	5.78E+04	1.28E+05	0.00E+00	2.22E+05	2.70E+05	3.01E+05	3.04E+05	5.90E+05	2.86E+05
CTP	8.92E+03	1.92E+04	1.36E+03	4.50E+03	2.26E+04	3.74E+04	1.11E+04	9.97E+03	3.19E+04	6.13E+04	1.21E+05	1.06E+04	1.50E+04	8.69E+03	8.30E+03	4.35E+03	5.89E+03	1.15E+04	6.33E+03	4.56E+03	9.60E+03	3.09E+03	1.24E+04	1.78E+04	2.14E+04	2.08E+03	1.54E+03	1.07E+04	7.93E+03
CDP	1.36E+04	2.95E+04	2.90E+04	1.69E+04	3.33E+04	8.37E+04	1.36E+04	0.00E+00	0.00E+00	8.12E+04	6.98E+04	0.00E+00	6.96E+03	1.74E+04	1.31E+04	2.31E+04	3.53E+04	1.40E+04	1.72E+03	3.37E+04	1.68E+04	5.67E+03	5.04E+03	8.54E+04	2.37E+04	1.51E+04	6.92E+03	6.58E+03	2.27E+04
CMP	4.56E+03	0.00E+00	5.69E+04	4.04E+03	4.55E+04	3.54E+04	6.98E+03	0.00E+00	0.00E+00	1.12E+04	1.09E+04	0.00E+00	8.45E+03	1.00E+04	2.55E+04	1.36E+04	7.65E+04	3.96E+03	6.59E+03	2.46E+04	0.00E+00	1.08E+04	0.00E+00	3.20E+04	2.26E+04	7.40E+04	1.31E+04	5.57E+04	6.94E+04
UTP	4.87E+04	8.65E+04	1.92E+04	2.63E+04	2.25E+04	1.07E+05	4.78E+04	1.06E+04	9.94E+03	2.56E+05	4.65E+05	0.00E+00	1.45E+04	1.25E+04	1.13E+04	4.99E+04	4.58E+04	2.37E+04	2.84E+03	4.53E+04	2.11E+04	5.50E+03	2.65E+04	1.68E+05	2.42E+04	1.61E+03	6.12E+03	2.74E+03	0.00E+00
UMP	4.70E+04	1.70E+04	2.80E+05	2.90E+04	2.41E+05	1.20E+05	2.26E+04	0.00E+00	0.00E+00	5.50E+04	1.06E+05	0.00E+00	4.87E+04	3.70E+04	1.75E+05	1.39E+05	3.49E+05	5.96E+04	2.17E+04	3.07E+05	2.73E+04	5.06E+04	0.00E+00	2.20E+05	1.90E+05	1.74E+05	7.33E+04	1.61E+05	1.52E+05
IMP	2.72E+04	0.00E+00	1.92E+06	4.61E+04	1.17E+06	0.00E+00	0.00E+00	0.00E+00	0.00E+00	2.56E+04	7.60E+03	0.00E+00	4.55E+04	3.95E+05	7.77E+05	8.95E+04	7.52E+05	1.22E+04	6.75E+05	1.52E+06	6.09E+04	5.02E+05	0.00E+00	2.96E+05	1.53E+06	1.22E+06	1.44E+06	2.56E+06	5.58E+05
5-Hydroxyisourate	1.43E+04	1.36E+04	9.17E+03	2.67E+04	2.37E+04	1.13E+04	1.08E+04	1.32E+04	1.99E+04	1.14E+04	0.00E+00	5.71E+03	2.73E+04	1.05E+04	1.52E+04	0.00E+00	1.19E+04	8.62E+03	1.57E+04	3.13E+03	5.07E+03	6.53E+03	0.00E+00	9.90E+03	1.49E+04	8.05E+03	5.73E+03	5.86E+03	1.04E+04
ADP-D-ribose	1.11E+04	0.00E+00	1.47E+05	5.24E+03	1.17E+05	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	2.62E+04	8.21E+04	9.82E+04	7.25E+04	4.26E+04	0.00E+00	4.98E+04	1.63E+05	2.29E+04	6.37E+04	0.00E+00	6.26E+04	7.29E+04	8.59E+04	7.23E+04	8.50E+04	9.13E+04
Phosphate	6.01E+07	9.67E+07	3.00E+07	6.50E+07	4.61E+07	3.21E+07	6.61E+07	6.99E+07	9.66E+07	8.90E+07	7.94E+07	7.14E+07	3.37E+07	2.69E+07	4.83E+07	5.85E+07	5.45E+07	6.89E+07	9.20E+06	4.63E+07	5.99E+07	2.21E+07	8.21E+07	8.65E+07	4.57E+07	2.23E+07	1.42E+07	1.29E+07	3.24E+07
Diphosphate	9.62E+06	1.72E+07	3.11E+06	1.00E+07	4.65E+06	3.27E+06	9.88E+06	1.31E+07	1.83E+07	1.82E+07	1.48E+07	1.35E+07	4.30E+06	2.03E+06	5.41E+06	7.22E+06	8.52E+06	1.09E+07	3.12E+05	5.25E+06	8.36E+06	1.56E+06	1.77E+07	1.20E+07	5.16E+06	1.61E+06	8.07E+05	4.16E+05	2.86E+06
D-Glucose	9.32E+04	1.33E+05	3.61E+05	8.46E+04	2.52E+05	1.52E+07	3.47E+05	1.20E+05	1.31E+05	8.26E+04	1.01E+05	1.10E+05	3.42E+05	1.88E+05	2.90E+05	4.51E+05	3.85E+05	2.23E+05	1.51E+05	4.40E+05	1.31E+05	2.16E+05	3.82E+05	3.36E+05	2.12E+05	1.57E+05	3.66E+05	3.33E+05	1.97E+05
D-Glucose 6-phosphate	3.71E+05	1.91E+05	5.16E+05	3.47E+05	7.91E+05	2.94E+06	1.29E+05	1.55E+04	2.47E+04	3.75E+05	8.95E+05	1.60E+04	1.71E+05	1.56E+05	4.29E+05	1.85E+05	2.54E+05	1.26E+05	6.84E+04	8.65E+05	1.50E+05	6.31E+04	4.79E+04	9.45E+05	3.59E+05	2.93E+05	9.25E+04	2.79E+05	2.90E+05
D-Fructose 1-6-bisphosphate	7.05E+04	1.25E+05	2.62E+05	7.34E+04	2.67E+05	4.11E+05	5.56E+04	1.25E+04	3.05E+04	2.74E+05	6.12E+05	1.63E+04	2.98E+04	7.04E+04	8.77E+04	4.57E+04	2.88E+05	5.11E+04	2.89E+04	5.82E+05	2.39E+04	1.09E+04	4.64E+04	4.03E+05	1.48E+05	1.86E+05	4.40E+04	2.01E+05	4.30E+04
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	6.86E+04	9.27E+03	4.72E+05	3.44E+04	3.99E+05	3.26E+05	6.87E+03	8.72E+03	6.14E+03	4.65E+04	1.12E+05	7.62E+03	1.70E+04	5.56E+04	1.59E+05	4.89E+04	1.59E+05	5.33E+03	2.56E+05	7.14E+05	3.32E+04	5.10E+04	4.21E+03	2.67E+05	4.60E+05	5.07E+05	1.77E+05	4.32E+05	1.12E+05
1-3-Bisphosphoglycerate	2.07E+04	8.68E+04	3.56E+03	2.20E+04	1.95E+03	1.79E+05	3.52E+04	8.66E+04	7.64E+04	2.56E+05	5.10E+04	1.32E+05	1.09E+04	1.28E+03	1.06E+04	1.18E+04	5.35E+04	1.26E+05	1.72E+04	4.75E+03	2.90E+04	1.13E+04	3.89E+05	1.63E+04	4.84E+03	5.55E+03	7.13E+03	1.40E+04	4.89E+03
2/3-Phospho-D-glycerate	7.33E+04	5.60E+04	6.65E+04	5.74E+04	8.79E+04	4.81E+05	5.48E+04	1.40E+04	1.91E+04	2.48E+05	3.87E+05	3.61E+04	1.21E+05	1.05E+05	2.34E+05	2.50E+05	4.35E+05	2.40E+05	3.21E+04	7.77E+04	7.19E+04	6.92E+04	5.43E+04	1.88E+05	1.91E+05	4.74E+04	3.04E+04	2.29E+04	9.71E+04
Phosphoenolpyruvate	4.82E+03	1.14E+04	0.00E+00	2.30E+03	5.46E+03	6.08E+04	1.27E+04	2.71E+03	2.62E+03	2.40E+04	1.44E+05	1.29E+04	6.77E+03	4.67E+03	1.48E+04	3.01E+04	2.74E+04	1.88E+04	0.00E+00	0.00E+00	7.26E+03	8.25E+02	2.65E+04	3.14E+04	6.81E+03	0.00E+00	0.00E+00	0.00E+00	4.93E+03
Pyruvate	250950.8	133387.8	297171.2	267324.6	190032.2	382563.8	240640	170009.6	175069.2	159179.6	224229.1	233562.8	222484.4	242405.9	287525.7	449028.2	650546.8	272440.2	245422.7	492873.6	264238.3	308170.7	163938	300661.8	312574.5	236311.2	387401.8	214477.6	204099.4
Lactate	2.36E+06	1.41E+06	2.07E+06	2.02E+06	1.65E+06	6.07E+06	2.40E+06	1.95E+06	1.88E+06	2.36E+06	1.47E+06	3.39E+06	1.42E+06	1.67E+06	2.47E+06	3.64E+06	6.44E+06	4.75E+06	1.81E+06	4.35E+06	2.74E+06	2.13E+06	2.31E+06	1.81E+06	2.55E+06	1.95E+06	1.73E+06	2.65E+06	2.04E+06
Mannitol	5.85E+05	1.36E+06	6.46E+05	1.23E+06	1.49E+06	5.03E+05	1.99E+06	7.86E+05	4.30E+05	4.38E+05	8.00E+05	8.34E+05	6.37E+05	3.07E+05	4.16E+05	6.57E+05	1.22E+06	5.59E+05	5.87E+04	1.22E+06	5.93E+05	2.02E+05	2.32E+05	1.30E+06	6.04E+05	1.63E+05	1.77E+05	1.28E+05	3.20E+05
D-Ribose	5.74E+04	3.40E+04	5.10E+04	5.19E+04	3.89E+04	4.14E+05	3.84E+04	3.55E+04	2.33E+04	3.72E+04	5.19E+04	3.51E+04	3.78E+04	5.53E+04	4.38E+04	4.75E+04	4.66E+04	3.85E+04	4.67E+04	4.18E+04	5.21E+04	4.73E+04	3.87E+04	1.58E+04	3.37E+04	5.30E+04	5.58E+04	5.38E+04	3.06E+04
D-Arabitol	5.02E+03	2.26E+03	4.03E+03	6.52E+03	4.05E+03	2.39E+03	0.00E+00	4.60E+03	4.60E+03	3.50E+03	9.80E+02	5.82E+03	4.75E+03	1.93E+03	4.31E+03	5.59E+03	1.27E+04	5.60E+03	3.82E+03	3.60E+03	2.87E+03	8.17E+03	3.51E+03	4.90E+03	3.72E+03	4.04E+03	1.32E+04	2.94E+03	0.00E+00
Citrate	4.84E+06	2.86E+06	8.64E+06	4.37E+06	9.55E+06	5.00E+06	2.92E+06	4.52E+05	1.22E+06	5.59E+06	8.71E+06	1.66E+06	2.65E+06	4.17E+06	8.21E+06	9.81E+06	1.07E+07	3.60E+06	6.05E+05	1.59E+07	4.30E+06	3.09E+06	1.72E+06	1.69E+07	7.50E+06	3.41E+06	2.90E+06	1.78E+06	5.27E+06
2-Oxoglutarate	8.35E+03	0.00E+00	1.46E+05	1.12E+04	5.31E+04	3.89E+04	1.18E+04	6.21E+03	3.69E+03	7.09E+03	3.64E+04	9.14E+03	3.32E+03	3.93E+04	3.92E+04	6.36E+04	1.49E+05	1.40E+04	6.23E+03	7.97E+04	1.82E+04	3.17E+03	7.38E+03	2.59E+04	1.00E+04	3.61E+04	6.92E+04	2.10E+04	8.13E+04
Oxaloacetate	2698.617	0	17553.56	5840.799	9596.926	6848.275	3149.591	1278.781	1264.18	1539.77	811.7175	9542.104	10620.1	27741.65	16394.91	2507.452	4151.076	3988.903	16101.65	2603.655	8872.824	20096.09	7898.921	2542.626	628.2532	16966.56	22864.22	10988.17	16368.42
Itaconate	150194.4	90427.15	242563.4	99976.59	241992.7	250711.6	83861.38	11644.88	56411.5	189239.4	350539.8	49855.92	83072.6	85830.88	207479.5	263868.8	393673.8	111270.3	60354.43	552596.6	122810.9	130229.3	54271.79	407634	215136.4	135204.2	137081.2	108009.2	168090
Succinate	1.38E+05	4.79E+04	1.02E+05	1.71E+05	8.61E+04	8.66E+04	1.78E+05	1.13E+05	1.55E+05	5.64E+04	8.57E+04	8.71E+04	7.18E+04	6.22E+04	2.57E+05	2.41E+05	3.05E+05	1.67E+05	4.96E+04	2.10E+05	2.01E+05	1.21E+05	1.32E+05	1.78E+05	1.02E+05	5.88E+04	1.18E+05	6.39E+04	9.40E+04
Fumarate	4.99E+04	2.39E+04	1.48E+05	6.27E+04	1.90E+05	1.13E+05	6.74E+04	3.23E+04	5.86E+04	4.66E+04	6.33E+04	2.00E+04	5.62E+04	5.44E+04	2.41E+05	8.37E+04	2.35E+05	1.03E+05	4.25E+04	3.18E+05	6.39E+04	5.53E+04	1.78E+04	2.62E+05	1.67E+05	6.03E+04	6.93E+04	5.44E+04	1.38E+05
Malate	8.11E+05	3.43E+05	1.63E+06	7.26E+05	2.13E+06	1.48E+06	4.80E+05	2.42E+05	3.52E+05	3.94E+05	6.66E+05	5.36E+05	5.40E+05	6.05E+05	3.36E+06	1.11E+06	2.78E+06	1.25E+06	2.76E+05	4.13E+06	6.26E+05	6.70E+05	2.44E+05	2.94E+06	1.95E+06	7.48E+05	6.79E+05	5.03E+05	1.60E+06
2-Hydroxyglutarate/Citramalate	3.57E+05	1.06E+05	3.56E+05	1.38E+05	5.17E+05	2.62E+05	8.89E+04	1.20E+04	8.27E+04	1.12E+05	2.31E+05	1.08E+04	8.96E+04	7.24E+04	3.88E+05	2.67E+05	2.57E+05	1.01E+05	6.83E+04	1.56E+06	2.01E+05	1.59E+05	4.33E+04	7.49E+05	3.00E+05	1.16E+05	1.97E+05	1.03E+05	1.87E+05
6-Phospho-D-gluconate	4.43E+03	0.00E+00	1.22E+04	1.48E+03	1.24E+04	1.04E+05	0.00E+00	0.00E+00	0.00E+00	1.63E+04	3.86E+04	0.00E+00	2.13E+04	5.53E+03	2.58E+04	7.34E+03	2.61E+04	1.15E+04	3.59E+03	3.76E+04	0.00E+00	9.12E+02	0.00E+00	4.41E+04	1.78E+04	7.01E+03	4.30E+03	1.98E+03	1.31E+04
alpha-D-Ribose 1-phosphate	4.76E+04	0.00E+00	2.01E+05	2.08E+04	1.68E+05	7.30E+04	7.41E+03	6.00E+03	0.00E+00	3.68E+04	6.71E+04	0.00E+00	3.76E+04	5.20E+04	1.40E+05	7.67E+04	2.31E+05	2.34E+04	6.26E+04	2.21E+05	1.53E+04	5.84E+04	8.13E+03	1.37E+05	1.87E+05	1.78E+05	1.04E+05	1.85E+05	1.09E+05
Glutathione disulfide	4.67E+04	1.73E+04	1.61E+05	1.96E+04	7.93E+04	8.65E+04	1.63E+04	8.12E+03	5.07E+03	1.31E+05	8.72E+04	2.01E+04	4.97E+04	3.03E+04	6.73E+04	6.63E+04	3.67E+05	5.39E+04	6.81E+04	2.00E+05	3.38E+04	9.91E+04	1.88E+04	1.21E+05	1.09E+05	6.54E+04	8.46E+04	7.24E+04	4.93E+04
5-Oxoproline	1.27E+05	1.72E+05	3.03E+05	2.14E+05	3.01E+05	9.39E+04	2.25E+05	1.16E+05	1.12E+05	6.01E+04	6.86E+04	1.78E+05	3.14E+05	3.22E+05	7.00E+05	3.96E+05	6.11E+05	8.73E+05	2.26E+05	3.85E+05	3.05E+05	3.90E+05	2.55E+05	3.46E+05	6.92E+05	3.08E+05	3.17E+05	3.45E+05	5.44E+05
Ascorbate	1.46E+05	9.21E+04	2.81E+06	9.05E+04	2.37E+06	8.69E+05	4.33E+05	2.28E+04	3.75E+04	4.00E+05	1.12E+06	2.96E+04	3.81E+04	1.18E+05	3.31E+04	3.66E+04	2.06E+06	2.63E+04	3.61E+04	5.97E+06	4.93E+04	5.78E+04	1.52E+04	2.68E+06	5.04E+04	5.12E+04	8.24E+04	3.40E+04	1.02E+06
Dehydroascorbate	1.41E+05	1.13E+05	5.03E+05	1.33E+05	4.17E+05	5.06E+05	1.13E+05	2.27E+04	4.27E+04	3.51E+05	6.27E+05	3.43E+04	1.03E+05	1.84E+05	3.36E+05	4.60E+05	6.23E+05	1.50E+05	6.60E+04	8.67E+05	1.36E+05	1.37E+05	3.73E+04	7.86E+05	3.25E+05	2.00E+05	3.23E+05	2.43E+05	2.60E+05
3-Phosphonooxypyruvate	3.76E+04	1.59E+04	1.20E+05	3.72E+04	9.66E+04	4.37E+04	1.61E+04	3.54E+04	2.51E+04	2.81E+04	1.05E+05	5.01E+04	7.35E+04	7.88E+04	7.17E+04	7.56E+04	1.34E+05	3.12E+04	1.11E+05	1.21E+05	3.27E+04	6.91E+04	3.35E+04	1.28E+05	6.39E+04	7.53E+04	8.33E+04	1.18E+05	1.03E+05
5-10-Methenyltetrahydrofolate	4.62E+03	1.58E+05	3.00E+03	7.02E+03	0.00E+00	4.77E+03	1.09E+04	6.66E+03	5.97E+04	3.68E+04	2.27E+04	1.38E+04	7.13E+03	1.05E+04	8.12E+03	9.27E+03	2.98E+04	3.78E+04	2.01E+03	4.78E+03	2.75E+04	3.49E+03	7.30E+03	1.55E+04	2.59E+03	2.32E+03	0.00E+00	3.07E+03	4.53E+03
Ornithine	1.42E+04	3.06E+04	1.53E+04	1.11E+04	9.67E+03	1.35E+04	1.85E+04	2.38E+04	8.85E+03	7.12E+03	7.24E+03	2.60E+04	1.53E+04	1.66E+04	4.75E+04	2.15E+04	4.76E+04	1.23E+05	2.00E+04	1.96E+04	1.62E+04	1.79E+04	2.12E+04	2.44E+04	3.61E+04	1.36E+04	8.94E+03	2.61E+04	2.45E+04
1-4-beta-D-Xylan	3.00E+04	0.00E+00	1.84E+04	8.43E+04	1.50E+04	5.15E+05	6.55E+04	2.82E+04	2.42E+04	1.22E+04	2.33E+04	3.55E+04	8.04E+04	3.24E+04	4.03E+04	8.64E+04	1.12E+05	5.72E+04	1.76E+04	3.78E+04	5.71E+04	5.89E+04	5.98E+04	2.56E+04	3.24E+04	3.08E+04	1.30E+05	2.15E+04	2.32E+04
UDP-N-acetyl-D-glucosamine	8.91E+04	7.75E+04	3.81E+05	6.81E+04	2.25E+05	1.25E+05	4.84E+04	0.00E+00	1.98E+04	1.06E+05	2.12E+05	4.50E+03	4.69E+04	1.05E+05	2.12E+05	3.26E+05	4.27E+05	5.68E+04	5.38E+04	4.32E+05	4.69E+04	9.03E+04	1.55E+04	3.89E+05	1.75E+05	1.42E+05	1.32E+05	1.49E+05	1.22E+05
Phosphocreatine	4.07E+04	7.55E+04	6.25E+04	5.21E+04	1.02E+05	2.57E+05	5.24E+04	0.00E+00	1.32E+04	7.51E+04	1.78E+05	5.49E+03	4.81E+04	5.95E+04	2.64E+04	5.71E+04	6.36E+04	4.71E+04	9.71E+03	3.59E+04	1.79E+04	3.47E+04	2.93E+03	2.80E+05	5.63E+04	2.11E+04	1.67E+04	1.39E+03	6.94E+04
Taurine	6.64E+06	2.94E+06	2.16E+07	4.11E+06	2.04E+07	5.88E+06	3.42E+06	4.84E+05	8.04E+05	5.24E+06	1.25E+07	5.01E+05	4.08E+06	1.01E+07	1.76E+07	1.78E+07	2.89E+07	3.66E+06	1.80E+07	3.86E+07	5.14E+06	1.34E+07	7.08E+05	2.15E+07	1.45E+07	1.51E+07	2.55E+07	2.89E+07	1.15E+07
L-Selenomethionine	1.54E+05	9.62E+04	1.09E+05	2.04E+05	9.44E+04	1.12E+05	1.10E+05	1.04E+05	1.14E+05	1.13E+05	1.01E+05	1.05E+05	9.87E+04	1.00E+05	1.25E+05	1.41E+05	1.15E+05	1.44E+05	3.82E+04	1.52E+05	1.43E+05	9.37E+04	1.97E+05	9.81E+04	1.51E+05	9.06E+04	6.96E+04	3.95E+04	1.15E+05
L-Cysteate	5.83E+04	5.37E+04	3.29E+04	4.42E+04	6.14E+04	5.06E+04	3.88E+04	3.43E+04	6.05E+04	3.22E+04	5.99E+04	5.49E+04	7.57E+04	2.82E+04	4.90E+04	3.76E+04	2.57E+04	2.08E+04	5.26E+04	5.28E+04	3.99E+04	4.27E+04	5.11E+04	4.20E+04	5.34E+04	3.99E+04	4.52E+04	4.35E+04	6.36E+04
1D-myo-Inositol 1-4-bisphosphate	7.05E+04	1.25E+05	2.62E+05	7.34E+04	2.67E+05	4.11E+05	5.56E+04	1.25E+04	3.05E+04	2.74E+05	6.12E+05	1.63E+04	2.98E+04	7.04E+04	8.77E+04	4.57E+04	2.88E+05	5.11E+04	2.89E+04	5.82E+05	2.39E+04	1.09E+04	4.64E+04	4.03E+05	1.48E+05	1.86E+05	4.40E+04	2.01E+05	4.30E+04
Ethanolamine phosphate	1.80E+05	1.55E+05	8.89E+05	1.34E+05	5.13E+05	4.57E+05	2.54E+05	3.93E+04	5.22E+04	2.90E+05	4.03E+05	4.26E+04	1.26E+05	2.24E+05	3.54E+05	4.12E+05	1.06E+06	1.80E+05	4.41E+05	1.04E+06	2.08E+05	3.93E+05	6.61E+04	5.89E+05	5.14E+05	5.44E+05	6.12E+05	8.73E+05	5.94E+05
Butanoic/Butyric acid	1.47E+04	1.44E+04	4.87E+04	2.79E+04	2.92E+04	2.27E+04	1.69E+04	2.38E+04	2.49E+04	1.32E+04	1.30E+04	2.42E+04	1.75E+04	2.13E+04	1.81E+04	2.30E+04	1.32E+04	4.66E+04	4.01E+04	2.01E+04	1.95E+04	3.66E+04	1.71E+04	0.00E+00	2.21E+04	4.80E+04	3.11E+04	4.11E+04	3.86E+04
Pentanoate (valerate)	4.24E+04	6.81E+04	1.32E+05	5.80E+04	8.68E+04	3.01E+04	1.71E+04	4.94E+04	3.94E+04	3.70E+04	4.78E+04	7.37E+04	1.13E+05	1.08E+05	8.49E+04	3.57E+04	3.37E+04	5.37E+04	1.23E+05	6.90E+04	5.79E+04	1.20E+05	2.85E+04	6.47E+04	8.62E+04	1.10E+05	9.97E+04	1.22E+05	1.14E+05
Heptanoic acid	1.22E+05	2.14E+05	1.09E+05	1.04E+05	1.36E+05	1.27E+05	7.65E+04	1.44E+05	1.84E+05	1.26E+05	1.21E+05	1.40E+05	1.30E+05	1.01E+05	1.44E+05	8.02E+04	1.09E+05	1.43E+05	1.26E+05	1.24E+05	1.01E+05	9.05E+04	1.05E+05	1.60E+05	1.04E+05	1.02E+05	8.78E+04	1.62E+05	1.98E+05
Octanoic acid (caprylic acid)	1.25E+06	4.83E+06	8.73E+05	1.69E+06	1.83E+06	7.01E+06	2.10E+06	3.80E+06	3.05E+06	1.85E+06	8.14E+05	4.26E+06	1.47E+06	6.84E+05	1.64E+06	1.75E+06	1.79E+06	2.85E+06	9.92E+05	1.68E+06	1.75E+06	1.24E+06	2.72E+06	2.74E+06	1.17E+06	8.93E+05	7.49E+05	1.25E+06	1.77E+06
Nonanoic acid (pelargonic acid)	2.66E+05	6.75E+05	2.40E+05	2.06E+05	2.45E+05	3.52E+05	1.29E+05	2.56E+05	3.22E+05	3.18E+05	2.57E+05	2.59E+05	2.55E+05	1.88E+05	3.32E+05	1.46E+05	1.99E+05	3.56E+05	2.01E+05	2.34E+05	2.29E+05	1.66E+05	1.87E+05	6.68E+05	2.21E+05	2.11E+05	1.71E+05	5.34E+05	4.32E+05
Decanoic acid (capric acid)	1.34E+05	2.94E+05	1.04E+05	1.21E+05	1.43E+05	5.11E+05	1.07E+05	2.10E+05	1.97E+05	1.32E+05	1.19E+05	1.73E+05	1.34E+05	1.31E+05	1.69E+05	8.82E+04	1.57E+05	1.22E+05	1.11E+05	1.27E+05	1.05E+05	7.23E+04	1.01E+05	2.28E+05	1.06E+05	9.47E+04	8.92E+04	2.15E+05	1.60E+05
Dodecanoic acid (lauric acid)	3.42E+05	1.57E+06	2.35E+05	2.39E+05	1.69E+05	2.93E+05	2.66E+05	1.20E+06	4.88E+05	3.03E+05	3.17E+05	4.08E+05	2.97E+05	1.88E+05	4.02E+05	2.57E+05	4.11E+05	8.53E+05	1.55E+05	2.18E+05	1.91E+05	1.43E+05	2.40E+05	4.08E+05	2.02E+05	1.58E+05	1.09E+05	2.49E+05	1.09E+05
Tetradecanoic acid (myristic acid)	1.08E+06	2.90E+06	5.80E+05	9.72E+05	5.10E+05	1.09E+06	1.11E+06	1.65E+06	1.89E+06	6.64E+05	8.11E+05	1.56E+06	1.18E+06	8.04E+05	1.65E+06	8.46E+05	4.35E+06	6.85E+06	1.04E+06	1.07E+06	1.16E+06	5.18E+05	6.21E+05	2.28E+06	9.27E+05	6.51E+05	4.75E+05	7.49E+05	1.04E+06
Hexadecanoic acid (palmitic acid)	2.51E+07	4.32E+07	2.11E+07	2.15E+07	2.13E+07	3.96E+07	4.25E+07	2.71E+07	4.62E+07	1.86E+07	3.03E+07	3.04E+07	1.52E+07	1.15E+07	2.84E+07	1.90E+07	6.89E+07	6.73E+07	1.95E+07	3.26E+07	2.49E+07	9.27E+06	3.73E+07	1.95E+08	2.05E+07	1.27E+07	1.14E+07	1.46E+07	1.92E+07
Tetradecenoic acid (myristoleic acid)	1.62E+05	4.04E+05	6.72E+04	1.21E+05	7.54E+04	2.44E+05	1.56E+05	1.51E+05	2.72E+05	9.00E+04	1.47E+05	2.38E+05	1.41E+05	8.69E+04	3.07E+05	1.09E+05	7.55E+05	1.17E+06	1.23E+05	1.14E+05	1.74E+05	6.81E+04	7.76E+04	2.29E+05	9.62E+04	7.82E+04	5.44E+04	1.17E+05	1.26E+05
Hexadecenoic acid (Palmitoleic acid)	1.48E+06	5.18E+06	6.53E+05	1.62E+06	8.24E+05	2.93E+06	2.09E+06	1.95E+06	3.50E+06	1.22E+06	1.34E+06	3.16E+06	1.78E+06	1.22E+06	3.60E+06	1.57E+06	1.21E+07	1.63E+07	2.41E+06	2.10E+06	1.78E+06	8.61E+05	5.41E+05	3.65E+06	1.72E+06	1.06E+06	7.69E+05	1.14E+06	1.51E+06
Octadecenoic acid (Oleic acid)	3.88E+06	8.96E+06	2.87E+06	2.70E+06	3.70E+06	1.36E+07	3.83E+06	2.96E+06	4.22E+06	2.85E+06	4.99E+06	5.27E+06	3.25E+06	2.42E+06	5.35E+06	3.22E+06	1.92E+07	2.03E+07	3.57E+06	5.68E+06	3.40E+06	1.46E+06	2.98E+06	1.16E+07	2.84E+06	2.10E+06	1.55E+06	2.13E+06	3.57E+06
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	1.93E+04	1.98E+06	6.65E+05	1.10E+06	6.73E+05	1.00E+07	1.60E+06	1.22E+06	1.21E+06	1.90E+06	2.65E+06	2.06E+06	1.03E+06	7.96E+05	1.46E+06	1.36E+06	4.65E+06	5.82E+06	7.41E+05	1.02E+06	1.09E+06	2.18E+04	1.69E+06	1.67E+06	9.35E+05	4.16E+05	4.09E+05	6.48E+05	9.85E+05
a-Linolenic acid (Octadecatrienoic acid)	2.83E+04	8.25E+04	2.55E+04	5.20E+04	3.48E+04	4.10E+05	7.52E+04	8.57E+04	7.16E+04	8.81E+04	1.10E+05	1.13E+05	6.88E+04	6.06E+04	7.50E+04	5.93E+04	2.81E+05	4.88E+05	5.05E+04	5.62E+04	5.49E+04	2.20E+04	1.01E+05	6.54E+04	5.31E+04	2.49E+04	2.24E+04	3.58E+04	5.18E+04
Arachidonic acid (Eicosatetraenoic acid)	1.39E+05	2.29E+05	1.21E+05	1.32E+05	1.74E+05	4.97E+05	1.66E+05	2.56E+05	1.63E+05	3.37E+05	4.81E+05	3.17E+05	1.30E+05	1.19E+05	1.70E+05	1.90E+05	7.79E+05	2.89E+05	1.24E+05	2.01E+05	1.12E+05	1.09E+05	1.87E+05	3.21E+05	1.46E+05	1.30E+05	1.07E+05	1.55E+05	1.37E+05
Docosahexaenoic acid	5.07E+04	1.73E+05	5.46E+04	9.47E+04	7.28E+04	5.74E+05	1.22E+05	1.67E+05	1.18E+05	2.57E+05	2.41E+05	2.24E+05	5.84E+04	5.62E+04	6.41E+04	1.00E+05	3.18E+05	1.48E+05	4.95E+04	1.03E+05	5.49E+04	5.51E+04	1.21E+05	1.01E+05	7.83E+04	6.59E+04	4.66E+04	5.24E+04	6.17E+04
Eicosapentaenoic acid	3.52E+05	8.17E+05	1.62E+05	4.29E+05	1.56E+05	2.28E+05	7.13E+05	5.61E+05	1.22E+06	3.82E+05	2.15E+05	1.43E+06	4.28E+05	2.86E+05	1.14E+06	6.04E+05	3.21E+06	4.25E+06	2.32E+05	5.09E+05	7.24E+05	3.05E+05	9.79E+04	1.24E+06	5.43E+05	2.36E+05	1.10E+05	4.51E+05	3.69E+05
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatrienoic acid)	3.54E+04	1.52E+05	3.40E+04	3.86E+04	3.62E+04	1.60E+05	9.06E+04	5.92E+04	9.14E+04	8.59E+04	1.13E+05	1.08E+05	3.85E+04	3.47E+04	1.12E+05	6.07E+04	3.74E+05	4.49E+05	8.23E+04	6.78E+04	5.40E+04	2.94E+04	4.56E+04	1.12E+05	6.15E+04	3.17E+04	2.94E+04	3.61E+04	6.67E+04
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid)	2.05E+04	5.82E+04	1.85E+04	2.24E+04	2.45E+04	1.55E+05	3.62E+04	7.71E+04	4.44E+04	8.33E+04	1.38E+05	6.34E+04	2.06E+04	1.86E+04	2.59E+04	3.93E+04	1.62E+05	5.22E+04	2.12E+04	5.08E+04	2.35E+04	2.17E+04	4.08E+04	5.85E+04	3.54E+04	2.57E+04	1.69E+04	2.87E+04	3.37E+04
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Kegg ID	M/Z	r.t.
L-aspartate	C00049	132.0286	0.22
ATP	C00002	505.9850	0.21
ADP	C00008	426.0220	0.22
GDP	C00035	442.0165	0.22
GMP	C00144	362.0507	0.22
CTP	C00063	481.9821	0.27
CDP	C00112	402.0106	0.22
CMP	C00055	322.0443	0.22
UTP	C00075	482.9609	0.22
UMP	C00105	323.0283	0.22
IMP	C00130	347.0393	0.22
5-Hydroxyisourate	C11821	183.0127	0.27
ADP-D-ribose	C01882	558.0638	0.22
Phosphate	C00009	96.9680	0.22
Diphosphate	C00013	176.9345	0.22
D-Glucose	C00031	179.0549	0.26
D-Glucose 6-phosphate	C02965	259.0221	0.22
D-Fructose 1-6-bisphosphate	C00354	338.9884	0.21
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.9883	0.25
1-3-Bisphosphoglycerate	C00236	264.9521	0.25
2/3-Phospho-D-glycerate	C00631	184.9845	0.22
Phosphoenolpyruvate	C00074	166.9742	0.22
Pyruvate	C00022	87.00715	0.2424555
Lactate	C01432	89.0228	0.24
Mannitol	C00392	181.0708	0.25
D-Ribose	C00121	149.0447	0.25
D-Arabitol	C01904	151.0599	0.27
Citrate	C00158	191.0188	0.22
2-Oxoglutarate	C00026	145.0131	0.22
Oxaloacetate	C00036	130.9999	0.2429924
Itaconate	C00490	129.0177	0.2229531
Succinate	C00042	117.0177	0.22
Fumarate	C00122	115.0023	0.22
Malate	C00149	133.0127	0.22
2-Hydroxyglutarate/Citramalate	C02630	147.0285	0.22
6-Phospho-D-gluconate	C00345	275.0169	0.21
alpha-D-Ribose 1-phosphate	C00620	229.0115	0.22
Glutathione disulfide	C00127	611.1445	0.22
5-Oxoproline	C01879	128.0340	0.23
Ascorbate	C00072	175.0259	0.23
Dehydroascorbate	C05422	173.0080	0.22
3-Phosphonooxypyruvate	C03232	182.9670	0.27
5-10-Methenyltetrahydrofolate	C00445	455.1561	0.66
Ornithine	C01602	131.0811	0.27
1-4-beta-D-Xylan	C02352	131.0334	0.25
UDP-N-acetyl-D-glucosamine	C00043	606.0739	0.22
Phosphocreatine	C02305	210.0279	0.22
Taurine	C00245	124.0059	0.24
L-Selenomethionine	C05335	195.9914	0.26
L-Cysteate	C00506	167.9961	0.27
1D-myo-Inositol 1-4-bisphosphate	C01220	338.9884	0.21
Ethanolamine phosphate	C00346	140.0107	0.23
Butanoic/Butyric acid	C00246	87.0436	0.25
Pentanoate (valerate)	C00803	101.0593	0.26
Heptanoic acid	C17714	129.0908	0.56
Octanoic acid (caprylic acid)	C06423	143.1064	0.57
Nonanoic acid (pelargonic acid)	C01601	157.1222	0.60
Decanoic acid (capric acid)	C01571	171.1379	0.63
Dodecanoic acid (lauric acid)	C02679	199.1698	0.67
Tetradecanoic acid (myristic acid)	C06424	227.2011	0.73
Hexadecanoic acid (palmitic acid)	C00249	255.2325	0.80
Tetradecenoic acid (myristoleic acid)	C08322	225.1855	0.69
Hexadecenoic acid (Palmitoleic acid)	C08362	253.2168	0.75
Octadecenoic acid (Oleic acid)	C00712	281.2481	0.81
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	279.2325	0.76
a-Linolenic acid (Octadecatrienoic acid)	C06427	277.2168	0.73
Arachidonic acid (Eicosatetraenoic acid)	C00219	303.2326	0.75
Docosahexaenoic acid	C06429	327.2327	0.74
Eicosapentaenoic acid	C06428	301.2169	0.79
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatrienoic acid)	C03242	305.2481	0.79
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid)	C16513	329.2484	0.77
METABOLITES_END
#END