#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