#METABOLOMICS WORKBENCH mitchelldv_20250205_085350 DATATRACK_ID:5594 STUDY_ID:ST003712 ANALYSIS_ID:AN006093 PROJECT_ID:PR002661 VERSION 1 CREATED_ON September 25, 2025, 9:44 am #PROJECT PR:PROJECT_TITLE ndufs2-/- mitochondrial Leigh syndrome zebrafish model has shortened lifespan, PR:PROJECT_TITLE morphologic anomalies, and altered one-carbon metabolism PR:PROJECT_SUMMARY Targeted metabolomics (LC-MS/MS) on zebrafish larvae samples from a novel human PR:PROJECT_SUMMARY Primary Mitochondrial Disease (PMD) Complex I (CI) deficiency model generated by PR:PROJECT_SUMMARY introducing a deletion to the NDUFS2 gene using CRISPR/Cas9 technology. Healthy PR:PROJECT_SUMMARY zebrafish larvae were to test for differences in metabolite concentrations PR:PROJECT_SUMMARY between healthy and diseased larvae. PR:INSTITUTE Children's Hospital of Philadelphia PR:LABORATORY Mitochondrial Medicine Research Group PR:LAST_NAME Falk PR:FIRST_NAME Marni PR:ADDRESS 3615 Civic Center Blvd, Philadephia PA, 19104 PR:EMAIL falkm@chop.edu PR:PHONE 267-426-4961 #STUDY ST:STUDY_TITLE ndufs2-/- mitochondrial Leigh syndrome zebrafish model has shortened lifespan, ST:STUDY_TITLE morphologic anomalies, and altered one-carbon metabolism ST:STUDY_SUMMARY Mitochondrial complex I (CI) deficiency is a common biochemical pathophysiology ST:STUDY_SUMMARY underlying Leigh syndrome spectrum (LSS), which manifests with progressive ST:STUDY_SUMMARY multi-system dysfunction, lactic acidemia, and early mortality. To facilitate ST:STUDY_SUMMARY future high-throughput screening of therapeutic candidates for CI deficient LSS, ST:STUDY_SUMMARY we used CRISPR/Cas9 to generate an ndufs2-/- 16 bp deletion zebrafish strain. ST:STUDY_SUMMARY ndufs2-/- larvae exhibit markedly reduced survival, severe neuromuscular ST:STUDY_SUMMARY dysfunction including impaired swimming capacity, multiple morphologic ST:STUDY_SUMMARY malformations, reduced growth, hepatomegaly, uninflated swim bladder, yolk ST:STUDY_SUMMARY retention, small intestines, and small eyes and pupils with abnormal retinal ST:STUDY_SUMMARY ganglion cells. Transcriptome profiling of ndufs2-/- larvae revealed ST:STUDY_SUMMARY dysregulation of the electron transport chain, the TCA cycle, fatty acid ST:STUDY_SUMMARY beta-oxidation, and one-carbon metabolism. Similar transcriptomic profiles were ST:STUDY_SUMMARY observed in ndufs2-/- missense mutant C. elegans (gas-1(fc21)) and two human ST:STUDY_SUMMARY CI-disease fibroblast cell lines stressed in galactose media. ndufs2-/- ST:STUDY_SUMMARY zebrafish had 80% reduced CI enzyme activity, and unbiased metabolomic profiling ST:STUDY_SUMMARY showed increased lactate, TCA cycle intermediates, and acyl-carnitine species. ST:STUDY_SUMMARY One-carbon metabolism associated pathway alterations appear to contribute to ST:STUDY_SUMMARY cellular pathophysiology, where folic acid treatment rescued the growth defect ST:STUDY_SUMMARY and hepatomegaly in ndufs2-/- larvae. This ndufs2-/- zebrafish knockout model ST:STUDY_SUMMARY exhibits severe CI deficiency and recapitulates central LSS phenotypes enabling ST:STUDY_SUMMARY future studies of CI disease mechanisms and therapeutic candidates. ST:INSTITUTE Children's Hospital of Philadelphia ST:LAST_NAME Falk ST:FIRST_NAME Marni ST:ADDRESS 3615 Civic Center Blvd, Philadelphia PA, 19104 ST:EMAIL falkm@chop.edu ST:PHONE 267-426-4961 #SUBJECT SU:SUBJECT_TYPE Fish SU:SUBJECT_SPECIES Danio rerio SU:TAXONOMY_ID 7955 #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 - A1 Sample source:Zebra fish larvae | Genotype:Wild-type RAW_FILE_NAME(Raw file name)=A1.raw SUBJECT_SAMPLE_FACTORS - A2 Sample source:Zebra fish larvae | Genotype:Wild-type RAW_FILE_NAME(Raw file name)=A2.raw SUBJECT_SAMPLE_FACTORS - A3 Sample source:Zebra fish larvae | Genotype:Wild-type RAW_FILE_NAME(Raw file name)=A3.raw SUBJECT_SAMPLE_FACTORS - N1 Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-) RAW_FILE_NAME(Raw file name)=N1.raw SUBJECT_SAMPLE_FACTORS - N2 Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-) RAW_FILE_NAME(Raw file name)=N2.raw SUBJECT_SAMPLE_FACTORS - N3 Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-) RAW_FILE_NAME(Raw file name)=N3.raw #COLLECTION CO:COLLECTION_SUMMARY Twenty zebrafish larvae at 7 days post fertilization (dpf) were pooled and flash CO:COLLECTION_SUMMARY frozen per sample, with three samples per condition. 300 µL of ice cold 80:20 CO:COLLECTION_SUMMARY methanol:water was added to the frozen fish, then tissue was homogenized with a CO:COLLECTION_SUMMARY motorized pestle. CO:SAMPLE_TYPE Fish larvae #TREATMENT TR:TREATMENT_SUMMARY No additional treatment. This is a genotype study. The cri4-ndufs2-/- mutant TR:TREATMENT_SUMMARY line was generated at the Children’s Hospital of Philadelphia (CHOP) Zebrafish TR:TREATMENT_SUMMARY Aquatics Core using CRISPR/Cas9 gene editing. A sgRNA targeting ndufs2 TR:TREATMENT_SUMMARY (gttcttccagatacgattatTGG) was injected into AB WT embryos at the 1-cell stage TR:TREATMENT_SUMMARY and animals were grown to adulthood to generate the F0 generation. Offspring of TR:TREATMENT_SUMMARY the F0 generation were confirmed by polymerase chain reaction (PCR) and Sanger TR:TREATMENT_SUMMARY sequencing. A 16 bp deletion was confirmed (AATCGTATCTGGAAGA) in exon 8 of TR:TREATMENT_SUMMARY ndufs2 resulting in a frameshift mutation starting at amino acid 286 and a TR:TREATMENT_SUMMARY premature stop codon at amino acid 313. As this truncation eliminates the 4Fe-4S TR:TREATMENT_SUMMARY binding site (AAs 326-347), it was anticipated to disrupt the activity of CI. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The sample underwent three freeze-thaw cycles between liquid nitrogen and 37oC. SP:SAMPLEPREP_SUMMARY The sample was vortexed for 1 min and centrifuged at 20,160×g for 15 min at SP:SAMPLEPREP_SUMMARY 4oC. Protein quantification was performed on the supernatant using the Pierce SP:SAMPLEPREP_SUMMARY BCA kit. A volume equivalent to 10 µg of protein was transferred to a new tube SP:SAMPLEPREP_SUMMARY and dried in a SpeedVac. The sample was resuspended in 100 µL 80:20 SP:SAMPLEPREP_SUMMARY acetonitrile:water. The sample was again vortexed for 1 min and centrifuged at SP:SAMPLEPREP_SUMMARY 20,160×g for 15 min at 4oC. The supernatant was transferred to an LC/MS vial. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 10mM ammonium acetate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0 to 15 min linear ramp from 90% B to 30% B; 15 to 18 min isocratic flow of 30% CH:FLOW_GRADIENT B; 18 to 19 min linear ramp from 30% B to 90% B; 19 to 27 min column CH:FLOW_GRADIENT regeneration with isocratic flow of 90% B CH:FLOW_RATE 0.2mL/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Metabolomics Core Facility at UT Southwestern Medical Center #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 480 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Untargeted metabolomics were performed on a Thermo Orbitrap Explores 480 mass MS:MS_COMMENTS spectrometer coupled to a Nexera X2 LC-30A HPLC (Shimadzu) using both positive MS:MS_COMMENTS and negative polarity modes. Metabolites are processed in a targeted manner MS:MS_COMMENTS using Sciex OS software. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak area MS_METABOLITE_DATA_START Samples A1 A2 A3 N1 N2 N3 Factors Sample source:Zebra fish larvae | Genotype:Wild-type Sample source:Zebra fish larvae | Genotype:Wild-type Sample source:Zebra fish larvae | Genotype:Wild-type Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-) Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-) Sample source:Zebra fish larvae | Genotype:Mutant (ndufs2-/-) 1,3/ 2,3-Bisphosphoglycerate 2.17E-06 2.39E-06 1.15E-06 2.09E-06 0.00E+00 3.64E-06 2-/3-Phosphoglycerate 1.90E-04 1.88E-04 2.58E-04 2.42E-04 2.53E-04 2.88E-04 2-Deoxyglucose 6.04E-06 4.32E-06 5.09E-06 4.67E-06 5.31E-06 6.14E-06 2-Hydroxy-4-(methylthio)butanoate 3.38E-06 4.34E-06 3.64E-06 8.76E-06 8.59E-06 7.99E-06 2-Hydroxybutyrate 2.04E-04 1.81E-04 1.83E-04 4.33E-03 2.93E-03 4.04E-03 2-Hydroxyglutarate 4.16E-04 3.47E-04 2.53E-04 2.41E-04 3.36E-04 2.38E-04 2-Hydroxyphenylacetate 6.33E-06 7.90E-06 4.93E-06 7.62E-06 6.05E-06 7.34E-06 2-Mannosyl-3-phosphoglycerate 4.93E-05 0.00E+00 1.54E-05 0.00E+00 0.00E+00 1.14E-04 3,4 Dihydroxymandelate 2.00E-05 1.84E-05 2.53E-05 2.35E-05 3.70E-05 3.15E-05 3,4-Dihydroxybenzoate 1.30E-04 1.05E-04 1.20E-04 1.39E-04 1.56E-04 1.31E-04 3,4-Dihydroxyphenylacetate 2.63E-06 4.19E-06 0.00E+00 7.06E-06 4.62E-06 7.50E-06 3-Amino-5-hydroxybenzoate 7.31E-06 6.01E-06 1.09E-05 7.32E-06 7.53E-06 5.86E-06 3-Dehydroshikimate 1.57E-03 1.23E-03 1.48E-03 1.66E-03 1.83E-03 1.51E-03 3-Hydroxybutyrate 1.03E-04 9.24E-05 7.72E-05 1.82E-03 1.02E-03 1.70E-03 3-Hydroxycarnitine (18:0) 0.00E+00 0.00E+00 0.00E+00 2.75E-05 3.27E-05 3.64E-05 3-Hydroxycarnitine (18:1) 0.00E+00 0.00E+00 4.43E-06 9.65E-06 9.06E-06 8.52E-06 3-Hydroxycarnitine (4:0) 1.92E-05 1.21E-05 1.72E-05 4.33E-04 3.02E-04 4.69E-04 3-Hydroxycarnitine (5:0) 3.08E-05 2.30E-05 2.91E-05 7.45E-05 6.39E-05 8.38E-05 3-Hydroxymethylglutarate 8.32E-05 6.92E-05 7.35E-05 2.13E-04 1.18E-04 2.10E-04 3-Methylhistamine 0.00E+00 1.18E-06 0.00E+00 4.09E-06 2.56E-06 4.07E-06 4-Imidazoleacetate 5.49E-06 3.76E-06 6.15E-06 9.12E-06 5.97E-06 6.18E-06 5-Aminolevulinate 3.02E-06 0.00E+00 4.21E-06 0.00E+00 0.00E+00 0.00E+00 5-Methylcytosine 4.69E-07 0.00E+00 4.19E-07 0.00E+00 0.00E+00 0.00E+00 6-Carboxyhexanoate 1.97E-05 2.13E-05 1.02E-05 9.95E-05 4.37E-05 9.25E-05 Acetylaminoadipate 1.47E-04 1.39E-04 1.43E-04 1.51E-04 1.14E-04 1.53E-04 Adenosine 4.27E-04 3.60E-04 3.58E-04 4.64E-04 1.02E-03 4.29E-04 Adenosine cyclic phosphate 1.74E-06 1.53E-06 1.29E-06 2.27E-06 3.01E-06 2.39E-06 Adenosine triphosphate 6.81E-03 4.59E-03 6.66E-03 7.17E-03 8.82E-03 7.13E-03 Adenylsuccinate 2.34E-06 1.34E-06 3.98E-06 1.09E-05 7.57E-06 1.25E-05 ADP-ribose 4.06E-06 2.23E-06 3.11E-06 6.27E-06 7.76E-06 5.70E-06 Ala-Tyr 7.13E-06 4.69E-06 5.76E-06 4.70E-07 1.20E-06 0.00E+00 Aminoisobutanoate 5.37E-04 3.23E-04 3.69E-04 1.14E-03 9.09E-04 6.81E-04 Anserine 2.39E-05 1.82E-05 2.17E-05 1.75E-05 3.56E-05 1.90E-05 Arginine 2.98E-03 1.59E-03 1.61E-03 3.05E-03 3.67E-03 4.46E-03 Ascrobate 3.39E-03 4.79E-03 5.93E-03 8.59E-03 6.36E-03 7.89E-03 Aspartylglycosamine 2.66E-05 1.91E-05 2.45E-05 7.59E-05 2.47E-05 5.92E-05 Azelate 7.06E-05 2.16E-04 1.77E-05 4.30E-05 2.56E-05 6.83E-05 beta-Glycerophosphate 1.32E-04 1.29E-04 1.47E-04 1.26E-03 8.96E-04 1.15E-03 Carnitine (3:0) 1.25E-03 1.03E-03 1.12E-03 1.80E-03 2.17E-03 2.15E-03 Carnitine (4:0) 2.30E-04 1.94E-04 2.02E-04 4.42E-04 3.32E-04 4.97E-04 CDP-ethanolamine 1.14E-04 8.24E-05 1.13E-04 8.69E-05 9.68E-05 8.22E-05 Choline 1.20E-02 9.39E-03 1.17E-02 1.04E-02 1.56E-02 1.15E-02 Citrulline 2.16E-04 1.69E-04 2.28E-04 3.58E-04 2.93E-04 3.96E-04 Cyclic ADP-ribose 7.54E-04 5.73E-04 6.68E-04 7.22E-04 6.79E-04 7.04E-04 Cys-Gly 3.21E-05 1.88E-05 2.29E-05 1.87E-05 2.71E-05 2.11E-05 Cystathionine 1.36E-04 8.24E-05 1.33E-04 3.89E-04 4.23E-04 6.30E-04 Cystine 0.00E+00 0.00E+00 0.00E+00 8.17E-07 5.47E-07 5.27E-07 Cytidine cyclic phosphate 0.00E+00 5.89E-07 0.00E+00 0.00E+00 0.00E+00 0.00E+00 Cytidine diphosphate 7.24E-06 1.08E-05 1.22E-05 1.76E-05 1.32E-05 2.08E-05 Cytidine triphosphate 3.30E-04 2.10E-04 2.93E-04 2.96E-04 3.08E-04 2.97E-04 Decanoate 6.07E-05 1.04E-04 5.68E-05 1.24E-04 6.58E-05 1.29E-04 Deoxyadenosine monophosphate 2.01E-05 1.82E-05 2.43E-05 3.17E-05 4.42E-05 1.81E-05 Deoxyadenosine triphosphate 2.39E-06 1.28E-06 1.96E-06 2.40E-06 3.73E-06 2.28E-06 Deoxycarnitine 2.57E-03 1.99E-03 2.28E-03 4.32E-04 1.13E-03 4.59E-04 Deoxycytidine 3.00E-06 2.89E-06 2.64E-06 5.17E-06 3.55E-06 4.81E-06 Deoxycytidine monophosphate 4.29E-06 3.47E-06 2.78E-06 2.32E-06 2.05E-06 2.15E-06 Deoxyguanosine 5.16E-06 4.41E-06 5.45E-06 5.45E-06 8.42E-06 5.58E-06 Deoxyguanosine diphosphate 8.96E-04 5.52E-04 8.84E-04 9.34E-04 1.24E-03 9.67E-04 Deoxyribose 0.00E+00 0.00E+00 0.00E+00 5.96E-05 5.18E-05 5.65E-05 Deoxyuridine 3.64E-05 2.45E-05 3.12E-05 2.68E-04 1.66E-04 2.39E-04 Diethanolamine 7.28E-05 5.42E-05 7.09E-05 8.77E-05 9.17E-05 1.05E-04 Dihydrouracil 5.09E-07 7.91E-07 8.35E-06 2.40E-05 2.02E-05 2.60E-05 Dihydroxyacetone phosphate 5.49E-05 1.98E-05 2.50E-05 4.02E-05 5.17E-05 4.46E-05 Disaccharides 3.87E-05 3.76E-05 4.55E-05 2.74E-05 2.57E-05 3.40E-05 dTDP-glucose 2.30E-06 2.60E-06 2.95E-06 2.31E-06 2.26E-06 1.56E-06 Erythritol 3.03E-07 3.61E-07 2.77E-07 0.00E+00 4.37E-07 0.00E+00 Erythrose 4-phosphate 9.21E-06 6.64E-06 9.69E-06 7.57E-06 3.49E-06 3.52E-06 Ethylmalonate 5.23E-05 2.85E-05 2.53E-05 2.69E-05 2.13E-05 2.04E-05 FA (12:0) 4.01E-05 1.45E-04 4.86E-05 1.05E-04 4.27E-05 6.76E-05 FA (14:0) 5.57E-05 8.03E-05 5.66E-05 6.60E-05 5.90E-05 6.17E-05 FA (16:0) 3.57E-03 3.98E-03 3.81E-03 2.88E-03 3.60E-03 3.33E-03 FA (18:0) 5.85E-03 4.31E-03 4.79E-03 6.45E-03 4.87E-03 6.73E-03 FA (18:1) 1.24E-03 3.50E-03 1.41E-03 3.34E-04 3.96E-04 2.51E-04 FA (20:0) 1.18E-04 7.64E-05 1.04E-04 2.00E-04 1.27E-04 1.83E-04 FA (20:2) 6.02E-05 1.62E-04 6.29E-05 1.16E-05 1.55E-05 7.77E-06 FA (8:0) 2.73E-05 6.24E-05 3.42E-05 1.09E-04 9.83E-05 2.04E-04 Fructose 1,6-bisphosphate 1.47E-04 1.10E-04 1.69E-04 1.98E-04 1.03E-04 1.86E-04 Fructose 6-phosphate 4.15E-04 2.95E-04 3.49E-04 6.66E-04 5.65E-04 6.18E-04 Fumarate 1.56E-04 1.44E-04 1.65E-04 6.34E-04 5.56E-04 5.97E-04 Galacturonate 1.89E-05 1.10E-05 1.77E-05 2.81E-05 2.41E-05 2.56E-05 Gamma-aminobutyrate 1.86E-03 1.55E-03 1.82E-03 2.23E-03 2.26E-03 2.38E-03 Gluconate 1.41E-04 1.42E-04 1.33E-04 9.57E-04 4.71E-04 7.92E-04 Glucosamine 6-phosphate 1.91E-05 1.70E-05 2.23E-05 2.21E-05 2.53E-05 1.84E-05 Glucose 6-phosphate 6.27E-04 4.86E-04 5.69E-04 1.09E-03 8.42E-04 1.07E-03 Glu-Glu 5.81E-06 4.23E-06 5.02E-06 1.20E-05 1.15E-05 1.81E-05 Glu-Pro 0.00E+00 0.00E+00 0.00E+00 7.42E-05 8.15E-05 8.61E-05 Glutamate 4.01E-03 3.07E-03 3.87E-03 7.58E-03 9.59E-03 7.66E-03 Glutamine 6.07E-03 4.53E-03 6.07E-03 6.73E-03 1.14E-02 7.49E-03 Glutarate 4.05E-04 5.31E-04 4.31E-04 4.56E-04 3.88E-04 4.70E-04 Glutathione disulfide 5.45E-04 6.72E-04 8.38E-04 1.28E-03 1.28E-03 1.18E-03 Glycerol 3-phosphate 1.32E-04 1.29E-04 1.47E-04 1.26E-03 8.96E-04 1.15E-03 Glycerol cyclic phosphate 4.34E-06 3.38E-06 3.37E-06 1.68E-05 7.52E-06 1.56E-05 Glycerophosphocholine 1.23E-03 9.10E-04 1.26E-03 7.60E-04 1.27E-03 7.47E-04 Glycerophosphoethanolamine 3.64E-04 2.70E-04 3.77E-04 2.35E-04 3.92E-04 2.32E-04 Glycolaldehyde 1.11E-04 9.22E-05 1.04E-04 1.30E-04 1.15E-04 1.01E-04 Guanidinoacetate 2.71E-05 1.52E-05 2.08E-05 7.65E-05 2.03E-04 1.78E-04 Guanine 2.54E-03 2.05E-03 2.78E-03 3.63E-03 4.67E-03 3.95E-03 Guanosine diphosphate 1.06E-05 1.44E-05 1.15E-05 2.05E-05 1.40E-05 2.08E-05 Homoarginine 5.84E-06 4.18E-06 6.89E-06 2.80E-05 2.87E-05 2.92E-05 Homocysteine 0.00E+00 0.00E+00 0.00E+00 7.25E-06 1.16E-06 5.11E-06 Homogentisate 0.00E+00 3.54E-06 0.00E+00 0.00E+00 0.00E+00 0.00E+00 Hydroxycitrate 1.88E-04 1.86E-04 1.92E-04 1.46E-04 2.32E-04 1.44E-04 Hydroxy-FA (7:0) 3.13E-05 3.68E-05 1.93E-05 3.22E-05 3.52E-05 2.90E-05 Hydroxyphenyllactate 5.89E-06 5.08E-06 4.49E-06 1.84E-04 7.70E-05 1.70E-04 Hypotaurine 2.93E-04 2.44E-04 2.90E-04 2.19E-04 2.18E-04 2.68E-04 Hypoxanthine 1.62E-03 1.50E-03 1.77E-03 3.03E-03 2.88E-03 3.11E-03 Indole-3-acrylate 1.15E-04 9.64E-05 1.18E-04 7.71E-04 3.64E-04 7.81E-04 Indoxyl sulfate 1.57E-06 2.16E-06 2.13E-06 0.00E+00 0.00E+00 0.00E+00 Inosine monophosphate 9.92E-05 3.80E-05 1.51E-04 3.64E-04 6.70E-05 4.62E-04 Isoleucine 2.96E-04 2.28E-04 2.93E-04 7.20E-03 4.58E-03 9.40E-03 Kynurenine 0.00E+00 0.00E+00 0.00E+00 1.30E-05 1.05E-05 1.57E-05 Leucine 5.42E-04 3.61E-04 4.86E-04 1.12E-02 7.67E-03 1.27E-02 Leu-Leu 2.15E-04 9.77E-05 1.39E-04 5.11E-05 5.15E-05 7.90E-05 Leu-Pro 3.32E-04 3.23E-04 3.41E-04 2.78E-04 3.62E-04 2.79E-04 Lyso-PC (22:4) 3.59E-06 1.43E-05 9.99E-06 0.00E+00 0.00E+00 0.00E+00 Lyso-PE (16:0) 2.71E-03 2.85E-03 2.49E-03 6.06E-04 9.63E-04 2.82E-04 Lyso-PE (18:0) 8.53E-03 6.98E-03 5.87E-03 1.50E-03 1.39E-03 5.82E-04 Lyso-PE (18:1) 2.98E-04 4.37E-04 3.45E-04 7.73E-05 1.44E-04 3.66E-05 Lyso-PE (20:4) 2.11E-05 3.53E-05 2.72E-05 6.50E-06 1.11E-05 2.34E-06 Malonate 6.51E-05 4.00E-05 3.10E-05 5.79E-05 3.22E-05 4.05E-05 Mesoxalate 4.66E-06 2.69E-06 3.51E-06 3.47E-06 2.64E-06 3.04E-06 Methionine 3.49E-04 2.59E-04 3.62E-04 3.90E-04 7.47E-04 5.49E-04 Methyglutarate 1.25E-05 1.33E-05 1.05E-05 1.57E-05 1.46E-05 1.95E-05 Methylguanine 4.50E-06 7.26E-06 5.06E-06 2.06E-05 1.10E-05 2.22E-05 N,N,N-Trimethyllysine 1.91E-04 1.29E-04 1.62E-04 5.06E-04 4.46E-04 4.80E-04 N,N-Dimethylarginine 3.73E-04 3.00E-04 3.46E-04 6.73E-04 6.06E-04 7.29E-04 N,N-Dimethyllysine 1.40E-05 8.10E-06 1.31E-05 2.62E-05 2.70E-05 2.50E-05 N6-(delta2-Isopentenyl)-adenine 6.44E-04 4.36E-04 1.19E-03 1.36E-03 5.43E-03 6.90E-03 N-Acetylasparagine 1.57E-05 1.84E-05 1.58E-05 4.15E-03 2.79E-03 3.46E-03 N-Acetylcysteine 1.92E-06 1.50E-06 2.12E-06 6.00E-06 5.99E-06 7.86E-06 N-Acetylglutamate 7.45E-07 6.26E-07 6.22E-07 6.41E-06 4.78E-06 8.21E-06 N-Acetylglycine 9.15E-06 8.95E-06 6.63E-06 1.93E-05 2.46E-05 1.85E-05 N-Acetylhexosamine 1.35E-06 1.04E-06 1.34E-06 8.82E-07 1.09E-06 6.83E-07 N-Acetylhexosamine sulfate 8.99E-06 8.44E-06 9.31E-06 8.93E-06 7.14E-06 1.08E-05 N-Acetylornithine 1.02E-05 7.15E-06 9.58E-06 2.72E-05 2.00E-05 4.00E-05 N-Acetylserine 5.10E-05 6.47E-05 4.89E-05 8.55E-04 5.20E-04 7.41E-04 N-Acetyltryptophan 0.00E+00 0.00E+00 0.00E+00 5.86E-07 4.53E-07 1.07E-06 NADH 3.94E-05 1.14E-04 2.54E-04 2.38E-04 4.65E-04 2.47E-04 NADPH 7.08E-05 3.48E-05 2.90E-05 1.03E-04 2.68E-05 9.72E-05 Norleucine 1.08E-04 9.59E-05 1.10E-04 0.00E+00 0.00E+00 0.00E+00 Octanoic Acid 2.73E-05 6.24E-05 3.42E-05 1.06E-04 9.61E-05 2.00E-04 Ophthalmate 4.93E-05 3.95E-05 5.05E-05 1.10E-04 3.08E-04 1.42E-04 Ornithine 5.96E-05 4.13E-05 5.04E-05 9.02E-05 1.29E-04 1.00E-04 Orotate 0.00E+00 0.00E+00 0.00E+00 9.56E-06 3.25E-06 6.20E-06 Oxalate 3.82E-04 3.10E-04 3.36E-04 3.75E-04 3.71E-04 3.57E-04 PC (40:6) 1.58E-03 1.55E-03 1.53E-03 2.09E-03 2.02E-03 2.61E-03 PE (38:6) 3.48E-04 4.28E-04 4.07E-04 1.40E-03 7.66E-04 1.50E-03 PE (40:5) 6.71E-05 9.27E-05 7.34E-05 1.53E-04 1.65E-04 1.97E-04 PE (40:7) 2.60E-05 5.94E-05 3.68E-05 9.19E-05 6.88E-05 1.03E-04 Pentitols 1.17E-05 9.69E-06 1.07E-05 2.19E-05 2.39E-05 2.43E-05 Phenylalanine 1.30E-03 9.63E-04 1.17E-03 2.37E-03 2.05E-03 2.59E-03 Phosphocreatine 4.61E-03 3.95E-03 4.21E-03 4.11E-03 5.02E-03 3.48E-03 Phosphorylcholine 2.04E-02 1.61E-02 1.91E-02 9.45E-03 1.11E-02 9.81E-03 Pipecolate 5.85E-06 4.40E-06 6.39E-06 4.30E-05 2.83E-05 6.24E-05 Proline 8.90E-04 5.88E-04 8.93E-04 4.34E-03 6.79E-03 5.10E-03 Propionyl-CoA 0.00E+00 0.00E+00 0.00E+00 1.67E-06 0.00E+00 3.26E-06 PS (34:2) 3.21E-05 2.82E-05 1.91E-05 5.32E-05 5.90E-05 6.52E-05 PS (36:1) 3.54E-04 2.36E-04 3.30E-04 5.13E-04 2.95E-04 6.27E-04 PS (36:4) 6.94E-05 8.28E-05 6.02E-05 9.34E-05 9.32E-05 1.05E-04 PS (38:3) 2.51E-05 1.84E-05 2.26E-05 9.97E-05 2.78E-05 1.45E-04 PS (38:5) 2.95E-04 3.23E-04 2.27E-04 3.79E-04 4.00E-04 4.49E-04 PS (38:6) 4.64E-04 5.11E-04 3.80E-04 6.11E-04 5.37E-04 7.38E-04 PS (40:5) 4.41E-04 4.11E-04 4.00E-04 5.51E-04 6.42E-04 6.44E-04 Pyrocatechol 4.56E-05 3.66E-05 4.23E-05 5.25E-05 5.49E-05 4.52E-05 Pyroglutamate 2.46E-04 1.81E-04 2.47E-04 4.65E-04 4.92E-04 5.20E-04 Quinate 1.57E-05 1.04E-05 1.02E-05 1.20E-05 1.10E-05 1.45E-05 Quinolinate 9.58E-06 9.29E-06 9.55E-06 2.61E-05 3.44E-05 2.86E-05 Quinoline 5.95E-07 0.00E+00 5.21E-07 5.07E-06 1.71E-06 6.06E-06 Raffinose 4.00E-06 1.81E-06 2.46E-06 2.31E-06 1.78E-06 5.46E-07 S-Adenosylhomocysteine 4.54E-06 3.52E-06 6.37E-06 1.52E-05 2.03E-05 1.72E-05 S-Adenosylmethionine 6.21E-05 7.29E-05 7.20E-05 1.79E-04 1.49E-04 1.92E-04 Sarcosine 6.97E-05 4.69E-05 6.41E-05 2.67E-04 3.09E-04 3.56E-04 Serine 3.65E-04 2.86E-04 3.62E-04 4.03E-04 8.81E-04 4.60E-04 Sphingosine 4.43E-05 3.84E-05 3.47E-05 8.50E-05 8.18E-05 1.03E-04 Stachydrine 2.17E-04 1.57E-04 2.26E-04 9.22E-05 1.52E-04 9.72E-05 Suberate 3.86E-05 6.47E-05 9.90E-06 2.61E-05 1.43E-05 3.05E-05 Succinate 1.81E-03 1.81E-03 9.66E-04 1.27E-03 1.05E-03 1.18E-03 Succinyl-CoA 4.64E-06 2.73E-06 3.42E-06 2.15E-06 2.53E-06 2.03E-06 Taurocyamine 4.84E-06 3.97E-06 5.15E-06 8.71E-06 6.54E-06 8.64E-06 Threonine 1.94E-04 1.53E-04 1.94E-04 2.11E-03 1.59E-03 2.47E-03 Thyrotropin releasing hormone 9.38E-07 7.34E-07 7.72E-07 8.58E-07 2.60E-06 1.70E-06 trans-Aconitate 1.09E-04 8.30E-05 9.80E-05 6.83E-04 3.99E-04 6.92E-04 UDP-glucose 1.53E-03 1.00E-03 1.46E-03 1.21E-03 1.27E-03 1.17E-03 UDP-N-acetylglucosamine 3.25E-03 2.76E-03 3.61E-03 2.45E-03 2.77E-03 2.38E-03 Uracil 3.60E-05 3.51E-05 3.74E-05 1.78E-04 1.69E-04 1.76E-04 Urate 6.79E-03 5.86E-03 5.82E-03 1.66E-02 1.06E-02 1.39E-02 Ureidosuccinate 0.00E+00 0.00E+00 0.00E+00 1.43E-05 7.95E-06 1.17E-05 Uridine 1.43E-04 1.13E-04 1.76E-04 2.43E-04 2.90E-04 2.06E-04 Uridine diphosphate 2.33E-05 2.72E-05 4.66E-05 5.67E-05 5.12E-05 6.97E-05 Uridine monophosphate 1.10E-05 1.07E-05 1.47E-05 4.00E-05 1.60E-05 3.38E-05 Uridine triphosphate 8.56E-04 5.26E-04 7.66E-04 7.46E-04 8.06E-04 7.72E-04 Valine 2.41E-04 1.54E-04 2.31E-04 4.43E-03 3.58E-03 6.29E-03 Val-Phe 1.05E-05 4.93E-06 6.62E-06 4.56E-06 3.78E-06 5.93E-06 Xanthine 7.25E-05 1.05E-04 9.15E-05 4.16E-04 3.05E-04 3.94E-04 Xanthosine 1.04E-06 1.56E-06 4.61E-06 5.09E-06 5.85E-06 2.48E-06 Xanthosine monophosphate 2.51E-05 2.83E-05 1.27E-04 8.84E-06 8.20E-05 2.41E-05 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula RT m/z KEGG HMDB 1,3/ 2,3-Bisphosphoglycerate C3H8O10P2 11.5 264.952 C00236 HMDB01270 2-/3-Phosphoglycerate C3H7O7P 9.9 184.9856391 C00597/C00631 HMDB00807/HMDB00362 2-Deoxyglucose C6H12O5 5.7 163.0611735 C00586 HMDB0062477 2-Hydroxy-4-(methylthio)butanoate C5H10O3S 3.5 149.0277649 HMDB37115 2-Hydroxybutyrate C4H8O3 4.5 103.0400441 C05984 HMDB00008 2-Hydroxyglutarate C5H8O5 9 147.0298734 C01087 HMDB59655 2-Hydroxyphenylacetate C8H8O3 3.7 151.0400441 C05852 HMDB00669 2-Mannosyl-3-phosphoglycerate C9H17O12P 8.7 347.0384625 C16699 HMDB12152 3,4 Dihydroxymandelate C8H8O5 8 183.0298734 C05580 HMDB01866 3,4-Dihydroxybenzoate C7H6O4 7.6 153.0193087 C00230 HMDB01856 3,4-Dihydroxyphenylacetate C8H8O4 6.1 167.0349587 C01161 HMDB01336 3-Amino-5-hydroxybenzoate C7H7NO3 7.7 152.035294 C12107 3-Dehydroshikimate C7H8O5 6.9 171.0298734 C02637 YMDB00390 3-Hydroxybutyrate C4H8O3 5.7 103.0400441 C01089 HMDB00357 3-Hydroxycarnitine (18:0) C6H10O5 8.3 161.0455234 3-Hydroxycarnitine (18:1) C8H8O3 5.2 151.0400441 HMDB13340 3-Hydroxycarnitine (4:0) C3H4O4 7.3 103.0036586 HMDB13127 3-Hydroxycarnitine (5:0) C9H10O5 5.4 197.0455234 HMDB62555 3-Hydroxymethylglutarate C9H9NO 7.3 146.061114 C03761 HMDB00355 3-Methylhistamine C7H7NO2 5.7 136.0403785 HMDB01861 4-Imidazoleacetate C5H11NO2 7.6 116.0716786 C02835 HMDB02024 5-Aminolevulinate C7H12O4 7.9 159.06626 C00430 HMDB01149 5-Methylcytosine C4H6O3 5.2 101.0243 C02376 HMDB02894 6-Carboxyhexanoate C4H8O2 8.6 87.04513 C02656 HMDB00857 Acetylaminoadipate C15H23N5O14P2 8.6 558.0643735 HMDB62715 Adenosine C6H10O4 8.3 145.0506088 C00212 HMDB00050 Adenosine cyclic phosphate C16H25N5O15P2 8.6 588.0749382 C02353 HMDB11616 Adenosine triphosphate C9H15N4O8P 8.6 337.05545 C00002 HMDB00538 Adenylsuccinate C9H18N2O3 4.3 201.1244424 HMDB00536 ADP-ribose C4H6N4O3 6.3 157.0366901 C00301 HMDB01178 Ala-Tyr C6H7NO3S 4.5 172.007366 HMDB28699 Aminoisobutanoate C6H8O6 8 175.024788 C05145 HMDB03911 Anserine C4H7NO4 8.2 132.0302077 C01262 HMDB00194 Arginine C9H16O4 7 187.097559 C00062 HMDB00517 Ascrobate C3H9O6P 8.3 171.0063745 Aspartylglycosamine C10H16N2O3S 5.1 243.0808631 HMDB00489 Azelate C4H8O2 7 87.0451295 C08261 HMDB00784 beta-Glycerophosphate C9H8O4 6.6 179.0349587 C02979 HMDB02520 Carnitine (3:0) C11H20N4O11P2 8.8 445.0530805 C03017 HMDB00824 Carnitine (4:0) C12H22O11 7.6 341.1089115 HMDB02013 CDP-ethanolamine C5H8O5 8.6 147.0298734 C00570 HMDB01564 Choline C11H20N4O10P2 8.5 429.0581659 C00114 HMDB00097 Citrulline C15H21N5O13P2 8.2 540.0538 C00327 HMDB00904 Cyclic ADP-ribose C9H12N3O7P 7.1 304.0339863 C13050 Cys-Gly C9H14N3O8P 8.9 322.044551 C01419 HMDB00078 Cystathionine C9H16N3O14P3 11 481.9772 C02291 HMDB00099 Cystine C10H20O2 2 171.1390299 C01420 HMDB00192 Cytidine cyclic phosphate C10H14N5O6P 7.4 330.0608697 C02354 HMDB11691 Cytidine diphosphate C10H16N5O12P3 9.2 489.9935305 C00112 HMDB01546 Cytidine triphosphate C24H40O4 2.7 391.2853598 C00063 HMDB00082 Decanoate C9H15N3O10P2 9.5 386.0159667 C01571 HMDB00511 Deoxyadenosine monophosphate C10H13N5O4 5.2 266.0894539 C00360 HMDB00905 Deoxyadenosine triphosphate C10H15N5O10P2 9.9 426.0221147 C00131 HMDB01532 Deoxycarnitine C10H14N5O7P 7 346.0557843 C01181 HMDB01161 Deoxycytidine C5H11O7P 8 213.0169392 C00881 HMDB00014 Deoxycytidine monophosphate C9H12N2O5 3.3 227.0673215 C00239 HMDB01202 Deoxyguanosine C9H13N2O8P 7.9 307.0336519 C00330 HMDB00085 Deoxyguanosine diphosphate C9H15N2O14P3 9.9 466.9663127 C00361 HMDB00960 Deoxyribose C5H6N2O4 6.6 157.0254567 C01801 HMDB03224 Deoxyuridine C4H6N2O2 2.3 113.035631 C00526 HMDB00012 Diethanolamine C16H26N2O16P2 8.4 563.0684558 C06772 HMDB04437 Dihydrouracil C4H10O4 5.2 121.0506088 C00429 HMDB00076 Dihydroxyacetone phosphate C4H9O7P 7.8 199.0012892 C00111 HMDB01473 Disaccharides C6H8O7 11 191.0197026 dTDP-glucose C12H24O2 1.3 199.17033 C00842 HMDB01328 Erythritol C16H32O2 1.6 255.2329 C00503 HMDB02994 Erythrose 4-phosphate C16H30O2 1.7 253.2172802 C00279 HMDB01321 Ethylmalonate C20H40O2 1.3 311.2955305 HMDB00622 FA (12:0) C20H36O2 1.3 307.2642304 C02679 HMDB00638 FA (14:0) C8H16O2 1.2 143.1077298 C06424 HMDB00806 FA (16:0) C10H10O4 4.2 193.0506088 C00249 HMDB00220 FA (18:0) C6H12O6 6.4 179.0560881 C01530 HMDB00827 FA (18:1) C6H14O12P2 11.2 338.9887489 C00712 HMDB00207 FA (20:0) C6H13O9P 9 259.0224185 C06425 HMDB02212 FA (20:2) C6H13O8P 8 243.0275039 C16525 HMDB05060 FA (8:0) C4H4O4 9.3 115.0036586 C06423 HMDB62511 Fructose 1,6-bisphosphate C18H30O2 2.1 277.2172802 C00354 HMDB01058 Fructose 6-phosphate C9H14N2O7 8.6 261.0728008 C00085 HMDB00124 Fumarate C6H10O6 4.5 177.0404381 C00122 HMDB00134 Galacturonate C6H14NO8P 9.1 258.0384029 C08348 HMDB0002545 Gamma-aminobutyrate C6H13NO8S 8.8 258.0288871 C00334 HMDB00112 Gluconate C6H13O9P 9.4 259.0224185 C00257 HMDB00625 Glucosamine 6-phosphate C10H16N2O7 9.8 275.0884509 C00352 HMDB01254 Glucose 6-phosphate C5H8O4 8.6 131.0349587 C00092 HMDB01401 Glu-Glu C3H6O3 5.5 89.02439406 HMDB28818 Glu-Pro C3H7O6P 9.7 168.990728 HMDB28827 Glutamate C3H6O4 5.8 105.0193087 C00025 HMDB00148 Glutamine C3H9O6P 8.5 171.0063745 C00064 HMDB00641 Glutarate C3H7O5P 7 152.9958 C00489 HMDB00661 Glutathione disulfide C5H14NO6P 8.2 214.0486 C00127 HMDB03337 Glycerol 3-phosphate C26H43NO5 3.2 448.306824 C00093 HMDB00126 Glycerol cyclic phosphate C26H43NO6 3.9 464.3017381 C03947 Glycerophosphocholine C2H4O2 6.2 119.03496 C00670 HMDB0000086 Glycerophosphoethanolamine C8H16N2O3 5.3 187.1087924 C01233 HMDB59660 Glycolaldehyde C16H25N5O16P2 10.3 604.0698528 C00266 HMDB03344 Guanidinoacetate C6H10O6 5.7 177.0404381 C00581 HMDB00128 Guanine C6H14O6 6.7 181.0717382 C00242 HMDB00132 Guanosine diphosphate C9H9NO3 3.9 178.0509432 C00035 HMDB01201 Homoarginine C6H6O2 4.7 109.0294794 C01924 HMDB00670 Homocysteine C6H8O8 9.9 207.0146172 C00155 HMDB00742 Homogentisate C18H34O3 1.6 297.243495 C00544 HMDB00130 Hydroxycitrate C9H10O4 5.2 181.0506088 HMDB31159 Hydroxy-FA (7:0) C10H9NO2 4.9 174.0560285 HMDB61653 Hydroxyphenyllactate C10H11NO 2.1 160.076764 C03672 HMDB00755 Hypotaurine C11H11NO2 1.7 188.0716786 C00519 HMDB00965 Hypoxanthine C11H9NO3 4.3 202.0509432 C00262 HMDB00157 Indole-3-acrylate C10H14N4O11P2 9.8 427.0061303 HMDB00734 Indoxyl sulfate C6H10O3 3.7 129.055695 C08481 HMDB00682 Inosine monophosphate C3H6O3 5.9 89.02439406 C00130 HMDB00175 Isoleucine C12H22O11 8.1 341.1089115 C00407 HMDB00172 Kynurenine C11H22N2O3 3.3 229.1557426 C00328 HMDB00684 Leucine C8H14O2S2 2.2 205.036218 C00123 HMDB00687 Leu-Leu C24H40O3 2.5 375.2904451 HMDB28933 Leu-Pro C26H45NO5S 2.4 482.2945442 HMDB11175 Lyso-PC (22:4) C4H6O5 9.3 133.0142233 HMDB10401 Lyso-PE (16:0) C4H4O4 3.9 115.0036586 HMDB11503 Lyso-PE (18:0) C3H4O4 8.9 103.0036586 HMDB11130 Lyso-PE (18:1) C12H22O11 7.4 341.1089115 HMDB11505 Lyso-PE (20:4) C8H8O3 3.7 151.0400441 HMDB11518 Malonate C3H2O5 11 116.9829232 C00383 HMDB00691 Mesoxalate C6H10O4 8.2 145.0506088 C00830 HMDB31522 Methionine C9H10O4 2 181.0506088 C00073 HMDB00696 Methyglutarate C4H6O4 8.2 117.0193087 HMDB00752 Methylguanine C6H12O4 5.1 147.06626 C02242 HMDB00897 N,N,N-Trimethyllysine C5H9NO3 5.1 130.0509432 C03793 HMDB01325 N,N-Dimethylarginine C6H10N2O4 6.7 173.0567568 C03626 HMDB01539 N,N-Dimethyllysine C6H9NO5 8.6 174.0407724 HMDB13287 N6-(delta2-Isopentenyl)-adenine C5H9NO3S 4.6 162.0230138 C04083 N-Acetylasparagine C4H7NO3 5.7 116.0352931 HMDB06028 N-Acetylcysteine C8H16NO9P 8.6 300.0489676 HMDB01890 N-Acetylglutamate C8H15NO9S 6.7 300.0394518 C00624 HMDB01138 N-Acetylglycine C8H15NO3 3.3 172.0978934 HMDB00532 N-Acetylhexosamine C7H13NO3S 3.7 190.054314 C00140 HMDB00215 N-Acetylhexosamine sulfate C7H14N2O3 7.2 173.0931 C03953 HMDB00814 N-Acetylornithine C5H9NO4 6.4 146.0458578 C00437 HMDB0003357 N-Acetylserine C21H29N7O14P2 8.2 664.1174717 HMDB02931 N-Acetyltryptophan C21H30N7O17P3 11 744.0838 HMDB13713 NADH C6H11NO3S 4.2 176.0386639 C00004 HMDB0001487 NADPH C21H26N6O15P2 8.3 663.08584 C00005 HMDB00221 Norleucine C13H25NO3 2.5 242.1761437 C01933 HMDB01645 Octanoic Acid C11H19N3O6 7.4 288.1200854 C06423 HMDB0000482 Ophthalmate C2H2O4 11.2 88.98800855 C21016 HMDB05765 Ornithine C6H8O5 8.7 159.029875 C00077 HMDB00214 Orotate C6H10O3 1.9 129.0556942 C00295 HMDB00226 Oxalate C12H22O11 7.6 341.108915 C00209 HMDB02329 PC (40:6) C4H12NO4P 8 168.0430944 HMDB08376 PE (38:6) C5H10O2 8 101.0607796 HMDB09103 PE (40:5) C5H12O5 6 151.0611735 HMDB09268 PE (40:7) C5H10O5 6.3 149.0455234 HMDB09333 Pentitols C8H8O2 5.2 135.0451295 C00532/C00474/C00379 HMDB01851/HMDB00508/HMDB02917 Phenylalanine C4H10N3O5P 8.76 210.0285 C02057 HMDB00159 Phosphocreatine C2H5O5P 9.5 138.9801598 C02305 HMDB0001511 Phosphorylcholine C41H79O13P 1.3 809.5185291 C00588 HMDB01565 Pipecolate C21H32O5S 1.9 395.189747 C00408 HMDB00070 Proline C42H80NO10P 1.3 788.5446848 C16435 HMDB00162 Propionyl-CoA C42H74NO10P 1.3 782.4977341 C00100 HMDB01275 PS (34:2) C44H80NO10P 1.3 812.5446848 HMDB12398 PS (36:1) C44H76NO10P 1.3 808.5133846 HMDB0112289 PS (36:4) C44H74NO10P 1.3 806.4977346 HMDB12402 PS (38:3) C46H80NO10P 1.3 836.5446848 HMDB0112430 PS (38:5) C46H78NO10P 1.3 834.5290347 HMDB0112415 PS (38:6) C46H76NO10P 1.3 832.5133846 HMDB0112433 PS (40:5) C6H12O6 5.5 179.05609 HMDB0112770 Pyrocatechol C3H4O3 5 87.0087 C00090 HMDB00957 Pyroglutamate C7H12O6 7.2 191.0560881 Quinate C18H32O16 8.4 503.161735 C06746 HMDB03072 Quinolinate C8H8O3 1.8 151.040045 C03722 HMDB00232 Quinoline C17H20N4O6 3.9 375.1309844 C06413 HMDB33731 Raffinose C5H11O8P 8.9 229.0118538 C00492 HMDB03213 S-Adenosylhomocysteine C7H7NO2 1.8 136.0403785 C00021 HMDB00939 S-Adenosylmethionine C7H6O3 2.7 137.0243941 C00019 HMDB01185 Sarcosine C7H15O10P 9.4 289.033 C00213 HMDB00271 Serine C7H10O5 7.8 173.0455234 C00065 HMDB00187 Sphingosine C8H14O4 7.5 173.0819089 Stachydrine C4H6O4 8.8 117.0193087 C10172 HMDB04827 Suberate C12H22O11 7.4 341.1089115 C08278 HMDB00893 Succinate C3H6O6S 10.5 168.9812 C00042 HMDB00254 Succinyl-CoA C4H6O6 9.8 149.0091379 C00091 HMDB01022 Taurocyamine C7H8N4O2 2.3 179.0574255 C01959 HMDB03584 Threonine C10H15N2O8P 7.4 321.049302 C00188 HMDB00167 Thyrotropin releasing hormone C6H6O6 11.1 173.0091379 C03958 HMDB60080 trans-Aconitate C12H22O11 7.9 341.1089115 C02341 HMDB00958 UDP-glucose C15H24N2O17P2 9.4 565.0477204 C00029 HMDB00286 UDP-N-acetylglucosamine C17H27N3O17P2 8.8 606.0742695 C00043 HMDB00290 Uracil C4H4N2O2 3.2 111.0199774 C00106 HMDB00300 Urate C5H4N4O3 7.2 167.02104 C00366 HMDB00289 Ureidosuccinate C5H8N2O5 10 175.0360214 HMDB00828 Uridine C9H12N2O6 4.3 243.0622361 C00299 HMDB00296 Uridine diphosphate C9H14N2O12P2 9.7 402.9948969 C00015 HMDB00295 Uridine monophosphate C9H13N2O9P 8.6 323.0285665 C00105 HMDB00288 Uridine triphosphate C9H15N2O15P3 10.5 482.9612274 C00075 HMDB00285 Valine C5H11NO2 6.1 116.0716786 C16436 HMDB00883 Val-Phe C14H20N2O3 1.9 263.1400925 HMDB29134 Xanthine C5H4N4O2 5.3 151.0261254 C00385 HMDB00292 Xanthosine C10H12N4O6 7 283.0683841 C01762 HMDB00299 Xanthosine monophosphate C10H13N4O9P 10.6 363.034719 C00655 HMDB01554 METABOLITES_END #END