#METABOLOMICS WORKBENCH audreyoneill_20250408_160218 DATATRACK_ID:5830 STUDY_ID:ST003858 ANALYSIS_ID:AN006340 PROJECT_ID:PR002415 VERSION 1 CREATED_ON April 11, 2025, 12:14 pm #PROJECT PR:PROJECT_TITLE IMPDH2 dysregulation in disease PR:PROJECT_SUMMARY Targeted metabolomics of Xenopus tropicalis tadpoles to study gain-of-function PR:PROJECT_SUMMARY disease mutation in IMPDH2 PR:INSTITUTE University of Washington PR:DEPARTMENT Biochemistry PR:LABORATORY Wills PR:LAST_NAME O'Neill PR:FIRST_NAME Audrey PR:ADDRESS 1959 NE Pacific St., Seattle, WA, 98195, USA PR:EMAIL aoneill1@uw.edu PR:PHONE 206-543-2866 PR:FUNDING_SOURCE R35GM149542 from NIGMS, R01GM148490 from NIGMS, R01NS099124 from NINDS #STUDY ST:STUDY_TITLE Metabolomics study on Xenopus tropicalis tadpoles overexpressing human IMPDH2 ST:STUDY_TITLE pathogenic variant ST:STUDY_SUMMARY Xenopus tropicalis embryos were injected with 1 ng of mRNA encoding either WT ST:STUDY_SUMMARY human IMPDH2 or a gain-of-function variant of human IMPDH2, S160del, at the ST:STUDY_SUMMARY two-cell stage and raised until stage 41. Whole tadpoles lysates were analyzed ST:STUDY_SUMMARY by LC-MS to assess the consequences of IMPDH2 dysregulation on purine nucleotide ST:STUDY_SUMMARY metabolism. We find that overexpression of WT human IMPDH2 does not ST:STUDY_SUMMARY significantly alter purine nucleotide metabolism of the developing tadpole, but ST:STUDY_SUMMARY S160del overexpression significantly increases the levels of guanine nucleotides ST:STUDY_SUMMARY and uric acid, a degredation product of purine nucleotides. These results ST:STUDY_SUMMARY suggest increased activity through the guanine nucleotide biosynthetic pathway ST:STUDY_SUMMARY caused by IMPDH2 hyperactivity. ST:INSTITUTE University of Washington ST:DEPARTMENT Biochemistry ST:LABORATORY Wills ST:LAST_NAME O'Neill ST:FIRST_NAME Audrey ST:ADDRESS 1959 NE Pacific St., Seattle, WA, 98195, USA ST:EMAIL aoneill1@uw.edu ST:PHONE 206-543-2866 ST:NUM_GROUPS 3 #SUBJECT SU:SUBJECT_TYPE Amphibian SU:SUBJECT_SPECIES Xenopus tropicalis SU:TAXONOMY_ID 8364 SU:AGE_OR_AGE_RANGE Stage 41 #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 - 2024-11-25_Wills-15-1 Sample source:Whole_tadpole | Condition:WT-injected RAW_FILE_NAME=2024-11-25_Wills-15-1_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-1_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-1_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-1_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-2 Sample source:Whole_tadpole | Condition:S160del-injected RAW_FILE_NAME=2024-11-25_Wills-15-2_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-2_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-2_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-2_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-3 Sample source:Whole_tadpole | Condition:Uninjected RAW_FILE_NAME=2024-11-25_Wills-15-3_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-3_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-3_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-3_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-4 Sample source:Whole_tadpole | Condition:Uninjected RAW_FILE_NAME=2024-11-25_Wills-15-4_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-4_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-4_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-4_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-5 Sample source:Whole_tadpole | Condition:WT-injected RAW_FILE_NAME=2024-11-25_Wills-15-5_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-5_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-5_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-5_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-6 Sample source:Whole_tadpole | Condition:S160del-injected RAW_FILE_NAME=2024-11-25_Wills-15-6_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-6_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-6_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-6_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-7 Sample source:Whole_tadpole | Condition:WT-injected RAW_FILE_NAME=2024-11-25_Wills-15-7_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-7_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-7_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-7_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-8 Sample source:Whole_tadpole | Condition:Uninjected RAW_FILE_NAME=2024-11-25_Wills-15-8_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-8_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-8_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-8_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-9 Sample source:Whole_tadpole | Condition:S160del-injected RAW_FILE_NAME=2024-11-25_Wills-15-9_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-9_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-9_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-9_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-10 Sample source:Whole_tadpole | Condition:S160del-injected RAW_FILE_NAME=2024-11-25_Wills-15-10_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-10_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-10_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-10_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-11 Sample source:Whole_tadpole | Condition:WT-injected RAW_FILE_NAME=2024-11-25_Wills-15-11_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-11_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-11_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-11_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-12 Sample source:Whole_tadpole | Condition:Uninjected RAW_FILE_NAME=2024-11-25_Wills-15-12_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-12_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-12_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-12_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-13 Sample source:Whole_tadpole | Condition:S160del-injected RAW_FILE_NAME=2024-11-25_Wills-15-13_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-13_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-13_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-13_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-14 Sample source:Whole_tadpole | Condition:Uninjected RAW_FILE_NAME=2024-11-25_Wills-15-14_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-14_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-14_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-14_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-15 Sample source:Whole_tadpole | Condition:WT-injected RAW_FILE_NAME=2024-11-25_Wills-15-15_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-15_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-15_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-15_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_NEG_001 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_001.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_001 (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_001 (3).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_001 (4).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_NEG_002 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_002.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_002 (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_002 (3).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_002 (4).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_NEG_003 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_003.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_003 (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_003 (3).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_003 (4).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_NEG_004 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_004.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_004 (2).mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_NEG_005 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_005.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_NEG_005 (2).mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_POS_001 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_001.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_001 (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_001 (3).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_001 (4).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_POS_002 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_002.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_002 (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_002 (3).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_002 (4).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_POS_003 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_003.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_003 (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_003 (3).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_003 (4).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_POS_004 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_004.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_004 (2).mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-Blank_POS_005 Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_005.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-Blank_POS_005 (2).mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-PrepBlank Sample source:Blank | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-PrepBlank_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-PrepBlank_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-PrepBlank_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-PrepBlank_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-QC(I)#1 Sample source:QC | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#1_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#1_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#1_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#1_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-QC(I)#2 Sample source:QC | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#2_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#2_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#2_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#2_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-QC(I)#3 Sample source:QC | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#3_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#3_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#3_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#3_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-QC(S)#1 Sample source:QC | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#1_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#1_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#1_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#1_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-QC(S)#2 Sample source:QC | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#2_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#2_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#2_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#2_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2024-11-25_Wills-15-QC(S)#3 Sample source:QC | Condition:- RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#3_NEG.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#3_NEG (2).mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#3_POS.mzML; RAW_FILE_NAME=2024-11-25_Wills-15-QC(I)#3_POS (2).mzML #COLLECTION CO:COLLECTION_SUMMARY For each aggregate tissue sample, 10 whole tadpoles were euthanized with a CO:COLLECTION_SUMMARY lethal dose of MS-222 at St. 41 and transferred into tubes. Media was removed, CO:COLLECTION_SUMMARY and samples were immediately flash frozen in liquid nitrogen. Five aggregate CO:COLLECTION_SUMMARY tissue samples were collected per group. CO:COLLECTION_PROTOCOL_FILENAME 2024-11-25_Wills-15_methods.pdf CO:SAMPLE_TYPE Whole tadpoles #TREATMENT TR:TREATMENT_SUMMARY 1 ng of mRNA encoding either human WT IMPDH2 or S160del IMPDH2 was injected into TR:TREATMENT_SUMMARY Xenopus tropicalis embryos at the two-cell stage. A subset of embryos collected TR:TREATMENT_SUMMARY from the same clutch were left uninjected and set aside as a control group. TR:TREATMENT_SUMMARY Tadpoles were reared to Stage 41 in 1/9x MR (embryo rearing media). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Aqueous metabolites for targeted LC-MS profiling of 15 aggregate tissue samples SP:SAMPLEPREP_SUMMARY were extracted using a protein precipitation method similar to the one SP:SAMPLEPREP_SUMMARY previously described (Kurup et al., Aging 2021; Patel et al., Cell Reports 2022) SP:SAMPLEPREP_SUMMARY by the Northwest Metabolomics Research Center. Samples were first homogenized in SP:SAMPLEPREP_SUMMARY 200 µL purified deionized water at 4 ˚C, and then 800 µL of cold methanol SP:SAMPLEPREP_SUMMARY containing 124 µM 6C13-glucose and 25.9 µM 2C13-glutamate was added (reference SP:SAMPLEPREP_SUMMARY internal standards were added to the samples in order to monitor sample prep). SP:SAMPLEPREP_SUMMARY Afterwards samples were vortexed, stored for 30 minutes at -20 ˚C, sonicated in SP:SAMPLEPREP_SUMMARY an ice bath for 10 minutes, centrifuged for 15 min at 14,000 rpm and 4 ˚C, and SP:SAMPLEPREP_SUMMARY then 600 µL of supernatant was collected from each sample (left-over protein SP:SAMPLEPREP_SUMMARY pallet was used for BCA assay). Lastly, recovered supernatants were dried on a SP:SAMPLEPREP_SUMMARY SpeedVac and reconstituted in 0.5 mL of LC-matching solvent containing 17.8 µM SP:SAMPLEPREP_SUMMARY 2C13-tyrosine and 39.2 3C13-lactate (reference internal standards were added to SP:SAMPLEPREP_SUMMARY the reconstituting solvent in order to monitor LC-MS performance). Samples were SP:SAMPLEPREP_SUMMARY transferred into LC vials and placed into a temperature controlled autosampler SP:SAMPLEPREP_SUMMARY kept at 4 °C for LC-MS analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME 2024-11-25_Wills-15_methods.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatography for negative ionization mode: Targeted LC-MS metabolite analysis CH:CHROMATOGRAPHY_SUMMARY was performed with a similar protocol as previously described by the Northwest CH:CHROMATOGRAPHY_SUMMARY Metabolomics Research Center on a duplex-LC-MS system composed of two Shimadzu CH:CHROMATOGRAPHY_SUMMARY UPLC pumps, CTC Analytics PAL HTC-xt temperature-controlled auto-sampler and AB CH:CHROMATOGRAPHY_SUMMARY Sciex 6500+ Triple Quadrupole MS equipped with ESI ionization source (Kurup et CH:CHROMATOGRAPHY_SUMMARY al., Aging 2021; Patel et al., Cell Reports 2022). UPLC pumps were connected to CH:CHROMATOGRAPHY_SUMMARY the auto-sampler in parallel and were able to perform two chromatography CH:CHROMATOGRAPHY_SUMMARY separations independently from each other. Each sample was injected twice on two CH:CHROMATOGRAPHY_SUMMARY identical analytical columns (Waters XBridge Premier BEH Amide column, Part # CH:CHROMATOGRAPHY_SUMMARY 186009930) performing separations in hydrophilic interaction liquid CH:CHROMATOGRAPHY_SUMMARY chromatography (HILIC) mode. While one column was performing separation and MS CH:CHROMATOGRAPHY_SUMMARY data acquisition in ESI+ ionization mode, the other column was getting CH:CHROMATOGRAPHY_SUMMARY equilibrated for sample injection, chromatography separation and MS data CH:CHROMATOGRAPHY_SUMMARY acquisition in ESI- mode. Each chromatography separation was 16 minutes (total CH:CHROMATOGRAPHY_SUMMARY analysis time per sample was 32 minutes). CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters XBridge Premier BEH Amide (150 x 2.1mm, 2.5um) CH:SOLVENT_A 95%H2O/ 5% methanol + 0.3% acetic acid; 10 mM ammonium acetate CH:SOLVENT_B 90%acetonitrile/ 5% H2O/ 5% methanol + 0.3% acetic acid; 10 mM ammonium acetate CH:FLOW_GRADIENT 0-1.5 min: 95% B, 1.5-6 min: 95%-70% B, 6-10 min: 70% B, 10-12 min: 70%-45% B, CH:FLOW_GRADIENT 12-14 min: 45% B, 14-15 min: 45%-95% B, 15-18 min: 95% B CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 45 CH:METHODS_FILENAME 2024-11-25_Wills-15_methods.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE 2024-11-25_Wills-15_methods.pdf #MS MS:INSTRUMENT_NAME ABI Sciex Triple Quad 6500+ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS data acquisition was performed in multiple-reaction-monitoring (MRM) mode. MS:MS_COMMENTS LC-MS system was controlled using AB Sciex Analyst 1.6.3 software. Measured MS MS:MS_COMMENTS peaks were integrated using AB Sciex MultiQuant 3.0.3 software. The LC-MS assay MS:MS_COMMENTS was targeting 373 metabolites (plus 4 spiked reference internal standards). Up MS:MS_COMMENTS to 175 metabolites (plus 4 spiked standards) were measured across the study set, MS:MS_COMMENTS and over 95% of measured metabolites were measured across all the samples. In MS:MS_COMMENTS addition to the study samples, two sets of quality control (QC) samples were MS:MS_COMMENTS used to monitor the assay performance as well as data reproducibility. One QC MS:MS_COMMENTS [QC(I)] was a pooled human serum sample used to monitor system performance. The MS:MS_COMMENTS other QC [QC(S)] was pooled study samples, and this QC was used to monitor data MS:MS_COMMENTS reproducibility. Each QC sample was injected per every 10 study samples. The MS:MS_COMMENTS data were highly reproducible with a median CV of 3.9 %. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples 2024-11-25_Wills-15-1 2024-11-25_Wills-15-2 2024-11-25_Wills-15-3 2024-11-25_Wills-15-4 2024-11-25_Wills-15-5 2024-11-25_Wills-15-6 2024-11-25_Wills-15-7 2024-11-25_Wills-15-8 2024-11-25_Wills-15-9 2024-11-25_Wills-15-10 2024-11-25_Wills-15-11 2024-11-25_Wills-15-12 2024-11-25_Wills-15-13 2024-11-25_Wills-15-14 2024-11-25_Wills-15-15 2024-11-25_Wills-15-QC(I)#1 2024-11-25_Wills-15-QC(I)#2 2024-11-25_Wills-15-QC(I)#3 2024-11-25_Wills-15-QC(S)#1 2024-11-25_Wills-15-QC(S)#2 2024-11-25_Wills-15-QC(S)#3 Factors Sample source:Whole_tadpole | Condition:WT-injected Sample source:Whole_tadpole | Condition:S160del-injected Sample source:Whole_tadpole | Condition:Uninjected Sample source:Whole_tadpole | Condition:Uninjected Sample source:Whole_tadpole | Condition:WT-injected Sample source:Whole_tadpole | Condition:S160del-injected Sample source:Whole_tadpole | Condition:WT-injected Sample source:Whole_tadpole | Condition:Uninjected Sample source:Whole_tadpole | Condition:S160del-injected Sample source:Whole_tadpole | Condition:S160del-injected Sample source:Whole_tadpole | Condition:WT-injected Sample source:Whole_tadpole | Condition:Uninjected Sample source:Whole_tadpole | Condition:S160del-injected Sample source:Whole_tadpole | Condition:Uninjected Sample source:Whole_tadpole | Condition:WT-injected Sample source:QC | Condition:- Sample source:QC | Condition:- Sample source:QC | Condition:- Sample source:QC | Condition:- Sample source:QC | Condition:- Sample source:QC | Condition:- Malondialdehyde N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glycolic acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Pyruvate 179402 137435 138184 165302 186997 144683 180200 150583 127590 166898 172708 170436 141974 117821 187460 N/A N/A N/A 149990.186 169629.7535 184748.2228 Lactate 11159523 7587511 10634005 6462742 5416175 8248627 7629725 7258789 5193125 11263988 9157906 3385480 5336415 2425673 4105710 121803011.6 129556110.6 130347491.1 6838902.233 7280193.849 7160295.836 Glyceraldehyde 60280 61827 60413 62218 57104 79575 68322 54244 72736 82124 66258 80321 63732 62509 68411 246521.8112 229573.5637 236976.465 58963.33782 76472.07176 71247.69959 3-Hydroxypropionic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A isoValeric Acid /3-Oxobutanoic Acid/4-Oxobutanoic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-Oxobutyrate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A gamma-Aminobutyrate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Malonic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3HBA 1924761 1525889 2018488 1883057 1108353 1372869 1660534 2152751 954153 1486008 1601242 1427699 1542200 1598609 1290203 18286778.28 18699900.73 19429196.08 1571295.829 1648270.207 1634315.224 2-Hydroxyisobutyrate/2-Hydroxybutyrate 685832 2149037 658142 360556 746374 2034080 547320 673580 2148026 2779329 904960 654969 2572864 649461 523234 23127814.31 24134968.16 24922124.63 1115965.421 1126056.571 1203893.899 Glycerate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1997176.039 2135651.669 1897910.313 N/A N/A N/A Uracil 12246188 9069105 13863245 12454153 11974459 8931499 9734077 13094552 7867044 7990489 12012030 16270612 9166645 13835753 14002121 254079.87 278268.8052 302937.5058 11031563.38 11545679.95 12405162.07 Fumaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Maleic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-AcetylGlycine 25302 32147 23189 21587 26366 42115 23165 24365 32273 33024 24995 23023 37704 26222 25622 421514.2424 407755.5829 389941.0338 27141.65002 25748.84627 26186.33271 Guanidinoacetate 170319 94496 214362 216352 184349 88955 152316 230587 82957 104449 179577 239049 89279 248737 172393 149046.2106 156587.4516 163561.0188 159322.5293 167837.7178 168346.6371 2-Hydroxyisovaleric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Succinate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Methylmalonate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Hydroxyisovaleric Acid 452129 256441 487204 405464 447054 399652 483753 422907 220527 344481 648145 458127 372331 438957 442140 1939890.612 1955022.54 2035925.913 691052.3372 851501.325 809421.0904 Erythrose N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Threitol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 250178.3672 265804.6096 295130.9 N/A N/A N/A Nicotinic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Picolinic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Thymine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Citraconic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 487476.5004 499570.3466 513014.5689 N/A N/A N/A 2-oxo-Isocaproic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 638727.3903 596493.0914 582680.9928 N/A N/A N/A Itaconic Acid 195452 234523 N/A N/A 1247308 326150 388865 N/A 453963 483158 706392 235431 463144 279442 541406 N/A N/A N/A 277315.0201 305785.9671 299184.2623 N-Ac-Alanine 933969 1043005 1191535 1024115 1301094 1243990 989137 1196240 994339 1086526 1164692 1317772 1173454 1300725 1012596 1865084.716 1993714.261 1916564.348 1083769.16 1138280.814 1156734.794 MethylSuccinate 75557 59703 77356 73633 92985 77227 74753 85358 45430 67509 94503 81180 63577 93710 95841 N/A N/A N/A 80483.92576 87641.9194 76065.2822 D-Leucic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2968548.201 3088652.652 3173194.712 N/A N/A N/A 2-Hydroxycaproic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glutaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 60239.06789 71122.60447 64687.43746 N/A N/A N/A Oxalacetate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Ethylmalonic acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2795725.815 2946726.742 2828958.654 N/A N/A N/A N-Carbamoyl-B-Alanine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Malate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Adenine 7258707 4151179 9598729 12283091 7649458 6037646 10397893 13660229 2670361 6161819 10288839 6136282 6690219 9575803 4232723 N/A N/A N/A 7543778.332 7687795.071 8200276.89 Allopurinol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Hypoxanthine 82717183 54929235 102624280 97142698 88000697 59695936 82396331 109505412 46969167 51548338 88809745 107852820 60419374 114068654 89933988 118534511.3 120513860.8 129767127.8 83660009.74 82444446.97 90133878.26 Phenylacetic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 84237.05115 90579.37516 92043.98446 N/A N/A N/A Erythronic/Threonic Acid 3370774 4565215 4162713 3829814 4059883 4501422 3691298 3962563 3469336 4083208 4031363 4240786 5236994 4726703 4045735 26819943.19 27489944.93 26728708.8 3733758.841 4375839.99 4596332.023 Anthranilic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4-Hydroxybenzoic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 15697119.66 16691164.49 16710253.43 N/A N/A N/A Acetylphosphate 296677 202736 385518 411259 324030 231528 327746 359938 162863 197806 340981 396871 212259 381264 327600 N/A N/A N/A 297916.6856 297292.7121 306169.1805 o-Phosphoethanolamine 2677570 1357634 2715886 2774384 2715737 1504155 2805285 2685942 1206620 1608065 2650181 2812618 1637677 2624555 2724463 N/A N/A N/A 2218671.006 2320081.529 2312739.76 n-isoButyrylglycine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Adipic Acid / 3-Methylglutaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Alpha-Ketoglutaric Acid 1033448 2644495 1349155 1182549 1101037 2716377 1026213 1246786 2514369 2279033 1079462 1244697 2536960 1149240 868950 833403.9816 795707.5963 822934.3393 1450925.888 1440101.6 1413570.53 2-Methylglutaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Mevalonate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Acetylserine 270874 356120 248785 224985 318048 475966 305774 276605 391160 356546 332320 385522 529554 396990 427403 N/A N/A N/A 323304.2739 243487.8169 287883.9333 2-Hydroxyglutarate 710560 790849 739389 762378 791119 825811 722111 779314 752187 861839 911913 895128 890422 972094 879930 2562707.275 2685516.601 2637878.782 713959.9749 859939.3569 922306.6298 Citramalic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A L-Tartaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Xylose N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A alpha-Ketophenylacetic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Hydrocinnamic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 77696.61736 56715.1909 60179.16856 N/A N/A N/A Oxypurinol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Xanthine 17098539 46588261 22422726 21883087 19455595 50219889 18030577 23006805 46117528 46144195 19869844 23633566 51596230 23338077 18856604 10162924.36 10215590.01 10492520.15 30044539.42 31346725.8 31369161.47 2-Hydroxyphenylacetate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 190897.3872 201356.0152 200245.1004 N/A N/A N/A L-Mandelic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Arabitol/Xylitol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3/4-Hydroxyphenylacetic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 173609.7137 216140.787 201520.6383 N/A N/A N/A 3-Hydroxyanthranilic Acid 192488 230270 240726 411896 109014 238740 202296 246780 113704 198686 146580 156199 152541 135015 189019 N/A N/A N/A 207361.5663 186822.3129 227905.6703 Dopamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Sulfinoanaline N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2,3-Dihydroxybenzoic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 32791.47126 35252.0228 32646.42871 N/A N/A N/A Gentisate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Orotate 476334 932511 470233 452439 616571 1133499 524160 477325 1184446 1121571 539543 454924 688639 433716 539455 N/A N/A N/A 447843.3307 846259.4026 729818.3481 Allantoin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1615913.254 1599193.029 1669845.715 N/A N/A N/A n-isoValerylglycine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-Aminoadipate 1233941 1765714 1136437 1197066 1221221 1965463 1245511 1107636 1070354 1853751 993313 1253297 1849591 1208584 1125884 226449.9176 219444.1644 212305.7807 1351473.41 1337934.558 1229851.8 Indole-3-Carboxylic Acid 14526 18979 18120 12947 17489 23229 20502 15348 17046 17063 35102 17383 22711 31422 17539 63658.58838 57122.82188 63745.4932 19293.29496 16516.47918 16474.34358 Indole-2-Carboxylic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Methyl-3-Hydroxyglutaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A PPA N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Hydroxycinnaminic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A p-Coumaric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Xylonate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phenyllactic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1556786.48 1690455.906 1684003.037 N/A N/A N/A 3-(4-Hydroxyphenyl)Propionate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 153805.0982 168548.4304 166538.6979 N/A N/A N/A Quinolinic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A PEP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Homogentisate 623905 1397803 802850 555708 731058 1650072 638883 739288 1387522 1419377 1078104 820122 1577530 929062 713447 N/A N/A N/A 989476.0873 996203.3923 980083.5431 Urate 70517 611863 96286 113588 56315 417509 105336 71955 830077 349947 68561 75951 391325 265955 66149 82445763.34 82555159.64 81225789.95 172089.3438 173473.1296 191035.3715 DHAP/D-GA3P N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glycerol-3-P 179235 75969 144665 197836 163955 126718 183028 120813 77497 116485 197695 128329 70364 102937 119074 N/A N/A N/A 141751.2648 132510.3272 117503.0067 trans-Aconitate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Shikimic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A cis-Aconitate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Suberic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Indole-3-Acetic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 290651.8011 296896.8068 287692.3488 N/A N/A N/A Citrulline 1293067 2310358 1518217 1613457 1292031 2340250 1370553 1776400 3689530 2417758 1329175 1774068 2384033 1535457 1415074 19756217.12 20852297.22 20924949.96 1820419.338 1826656.408 1796778.779 N-Acetyl-Aspartate (NAA) 16329646 8195057 16835746 18411309 16766848 7114852 16294830 18089955 5890603 7409770 16778941 19021951 8516726 20542373 17962694 1057957.496 1005503.647 940302.5482 13716256.56 14736502.35 14438368.57 Ascorbic Acid (Vit. C) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-isoPropylmalic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-isoPropylmalic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A n-Formylmethionine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Hippuric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 7196833.74 7224443.504 7318481.439 N/A N/A N/A Inositol 1097018 657338 1108323 1110170 1147360 746684 1051210 1221546 555825 651806 1044873 1113045 685514 1198310 1135251 1668796.637 1767682.618 1779110.307 937372.135 997007.5909 999663.7189 Glucose 1339562 2163698 1480114 1313541 1415752 2368037 1256499 1532128 2152371 2485703 1423570 1540964 2138579 1524651 1456546 7890648.453 7663902.159 6658508.683 1538026.947 1665375.482 1833892.301 Mannose N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Fructose N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A OH-Phenylpyruvate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Theophylline N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1963968.894 1996682.585 2077037.067 N/A N/A N/A Sorbitol 77442 169168 98169 97258 88163 179152 86559 83424 187538 202153 76308 98002 157809 209552 78892 359060.6877 481050.4705 429880.2195 122768.3061 123958.29 125722.503 Homovanilate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Mannitol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4-Pyridoxic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1886238.503 2079050.835 1975143.465 N/A N/A N/A Phosphoserine 107603 76780 170717 221050 149824 96421 114991 238535 62224 71394 158574 237282 113394 300245 161246 N/A N/A N/A 143388.0713 153120.7875 148545.7911 2/3-Phosphoglyceric Acid 717271 509730 878653 826923 869633 558556 737162 964577 352953 534521 760930 963383 540194 1028254 690507 N/A N/A N/A 698054.8713 728110.756 718700.9433 Azelaic Acid 437631 408300 530145 880643 407225 524121 583476 474696 586774 443653 734946 594876 646253 3223106 489751 1721141.874 1748292.105 1824687.098 748446.9583 789308.558 885737.8205 N-Ac-L-Glutamine 80372 107937 81035 83847 87840 121742 81164 86396 84718 105363 77404 84818 107755 80705 69571 N/A N/A N/A 88262.60321 90229.23643 91856.19828 Kynurenic Acid 350366 383005 318704 373615 428671 439712 398182 351640 335488 396449 369918 327261 502740 505004 479424 311221.0625 320497.3609 338134.5772 343227.3075 435611.1103 311308.5785 N-Ac-Glutamate 599283 1173231 502102 566085 568697 1078902 628538 572278 1059797 921315 661510 668613 1204786 627813 700644 603788.5168 575187.457 542550.2891 722279.3575 735055.1425 736446.3788 Indole-3-Propionate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 486734.5002 458971.716 480262.2657 N/A N/A N/A 5-Hydroxyl-Indole-3-Acetic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Ac-Methionine 363994 399051 403355 287253 464171 447503 351340 366005 409087 443891 487539 515292 496221 485070 382084 N/A N/A N/A 418389.9486 423318.241 439758.909 Citric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glucoronate 288659 274658 311301 325291 319080 300618 304662 328452 228373 272804 266256 331850 280952 360956 289241 1439646.871 1536769.801 1437673.504 285690.9611 310589.0815 309234.2557 4-Hydroxy-3-Nitrophenylacetate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Vanilmandelic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Erythrose-4-Phosphate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cysteine-S-Sulfate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2853287.448 2619107.845 2465258.242 N/A N/A N/A IndolePyruvate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Xanthurenic Acid 83715 114539 72565 80944 87856 114511 91481 80713 114681 141944 91519 84996 122082 87851 103555 186754.8552 195189.8698 186507.0339 96461.7579 93355.265 105669.3586 Indole-3-Lactate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 645899.2926 566971.562 659285.2659 N/A N/A N/A N-Ac-Phenylalanine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Indoxyl Sulfate 15310 21306 19312 18073 17438 23762 21172 15970 16324 19052 18425 17445 14051 41123 16154 15935372.1 15343838.83 15457002.78 17405.93654 16087.67864 16560.35542 Pantothenate 6281034 4399461 6040109 6370707 6348029 4946262 6863123 6334093 3590784 4537595 6588067 6657011 4947162 6448520 5873617 1007456.646 1076451.285 1069847.897 5596391.992 5891839.557 5880643.49 Cystathionine 457398 393232 556061 541463 562037 449238 500582 567094 339264 465020 463220 576526 374162 631320 501266 N/A N/A N/A 488883.5923 500890.3916 504503.0153 N-Ac-Tyrosine 385305 373579 345183 307935 395316 517294 487709 390668 221795 385864 402700 316792 409596 349434 468922 N/A N/A N/A 377373.1464 385018.9826 362226.476 Myristic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Ribose-5-P 20727070 13158320 23549970 25892902 19593351 14371964 18503037 23404965 9139642 11897420 19291558 23170070 12652296 22580955 20161179 N/A N/A N/A 18635119.67 19599612.62 18677571.08 Ribulose 5-Phosphate 14660699 9138258 16924099 19209144 14981365 9387458 13821184 17466392 6025398 7535921 13188898 17153541 8613650 15288830 14220753 N/A N/A N/A 12825667.06 12332179.27 11985812.04 Melatonin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Tetrahydrobiopterin 68165 62598 72032 337251 61056 55338 59474 58838 54832 44466 76165 69068 54151 61025 55270 N/A N/A N/A 201347.1093 224594.0552 215785.3462 Thymidine 525704 332448 555435 587487 541101 334256 605719 581301 296989 338586 583099 613971 308134 637887 587579 N/A N/A N/A 480351.4708 493903.2201 539662.2586 Pseudouridine 5465439 651686 4228137 3248387 3397002 1298394 1274077 4578922 1548318 2020742 3436701 2329289 4143591 2329285 4771071 4982652.334 4702600.182 4968874.011 2887818.47 3029497.404 3121860.632 Biotin 4626833 2350734 4601278 5404076 5033208 2913887 5696407 5728887 2448031 2733109 5228602 4671323 2888505 6360456 4931908 1492120.67 1545007.634 1635648.08 4406978.735 4278660.136 4686058.052 N-Ac-Tryptophan N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Pyridoxal-5-P N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Palmitic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 58000.96926 58028.61079 60462.1298 N/A N/A N/A 5-Methyluridine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 205613.0957 202283.7614 204540.3876 N/A N/A N/A 5-Hydroxymethyl-2'-Deoxyuridine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glucosamine-6-Phosphate 76991 57290 76043 70491 79359 75845 77502 81826 79616 71013 81489 85405 72118 90718 86424 N/A N/A N/A 74384.19276 77765.36076 76316.27343 G6P 113138451 76788900 109039404 118114157 123396452 90587069 115050019 118795842 57533955 70768126 115256327 117450449 79265740 114001588 112134264 N/A N/A N/A 99461771.71 102929072.6 102499465.3 G1P/F1P/F6P 18356456 12400512 18456005 19719661 19020536 14357532 18454431 19426866 8789015 11510465 19779197 18904979 13167603 19953849 18064690 N/A N/A N/A 15433340.75 16617030.33 17001074.33 Phenylacetylglutamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 5626330.897 6167970.933 5461141.141 N/A N/A N/A MOPEG Sulfate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Margaric Acid 141098 141470 168168 143012 172967 141992 181358 197422 161735 182401 155449 157190 155848 184728 165571 59374.64145 93955.36336 98609.30455 264360.9759 314348.987 328608.9685 6-Phosphogluconic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Linolenic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Linoleic Acid 8088457 8252452 9246356 8646466 9244177 8022411 8498005 9780768 7761308 7508564 8760935 9537678 8530933 10222076 9075268 1793994.643 2022924.289 2031733.821 8736140.364 8874896.848 8980021.581 Xanthosine 100720 265816 123874 119211 104769 258526 97467 130821 399199 291064 106902 128035 296265 116885 105902 N/A N/A N/A 163802.9249 174162.7542 168958.935 Sedoheptulose 7-Phosphate 8006605 5437887 8078202 8521678 8615367 6846640 7679897 9105649 4270254 4991633 8842827 8856022 6392095 8978418 7906966 N/A N/A N/A 7246624.949 7519793.258 7566562.412 Retinoic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Acetyl-Aspartyl-Glutamate (NAAG) 42086179 26922829 44801635 46928271 38917427 25901239 40602924 45521897 20580990 27049581 40552431 41924975 26542751 42509677 36754990 1126119.595 1193419.319 1185320.423 36250540.22 36974503.14 36576320.81 Arachidonate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DCMP 408085 249296 436532 432763 381407 277760 403911 415454 177297 261865 397325 389960 223438 413011 368677 N/A N/A N/A 308650.5791 351286.0624 348271.0711 Reduced Glutathione 55763840 34874563 58694340 58670458 54948397 39281670 57133570 59324424 24818994 36160717 54238563 57077597 33157720 60971319 48957762 N/A N/A N/A 45351873.27 50236870.51 47059952.88 DUMP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Acetylneuraminate 7592127 7537213 8367013 7935177 7448847 8225351 7932289 7777126 5486054 7022386 7581402 7586941 6691545 7364175 6868033 2896526.169 2855208.838 2538249.775 7158527.018 7439997.089 7186838.238 Geranyl Pyrophosphate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DTMP 361106 317419 377468 405782 412741 305405 390109 422232 383337 299844 400324 471533 317288 480619 389475 N/A N/A N/A 368093.2156 384706.2463 397194.5742 CMP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A F16BP/F26BP/G16BP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Lactose/Trehalose N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Sucrose 844891 841065 846579 795788 758953 928045 880020 908552 847422 939921 964531 1133268 935042 832584 842737 323613.0027 330815.7429 324579.3358 886482.915 896105.8026 945303.0753 cGMP 22397 9125 7555 17363 9346 21709 18316 7066 9660 19525 19108 8829 9263 5281 9439 N/A N/A N/A 10256.77876 14073.638 13798.44831 Gibberellin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A AMP 998324 710630 815944 1501760 1074183 752916 1481529 1029607 492755 619199 975896 1012174 869520 1458848 758989 N/A N/A N/A 988998.592 906316.3711 972588.7082 IMP 108189288 71852035 106466972 112698635 108347901 73159265 108286812 110512971 48450343 67453640 112460315 112214516 69342386 118088696 108478491 N/A N/A N/A 92022453.37 101616480.5 98314430.13 PGE N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cortisol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DCDP 154858 97515 160619 171089 159683 102514 163512 164385 75396 94619 147435 164691 95130 181006 150396 N/A N/A N/A 145042.0771 136434.4922 131554.2251 PRPP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Deoxycholic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 58501.5997 62287.7934 64900.82934 N/A N/A N/A Chenodeoxycholate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 19372.637 21344.03646 21309.55752 N/A N/A N/A UDP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A beta-Muricholic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cholic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A gamma-Tocopherol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A ADP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A alpha-Tocopherol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A GDP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glycochenodeoxycholate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1170223.451 1587301.958 1165957.922 N/A N/A N/A Adenylosuccinate 368308 275508 382799 357561 344542 361006 324996 335723 370457 369327 363357 378519 372990 386207 315746 871795.5531 882241.1384 934584.3452 367167.6756 385152.541 340280.4542 Glycocholate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 75571.72491 85705.89699 75319.09495 N/A N/A N/A Cholesteryl Sulfate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A dCTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DUTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A TTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A CTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DATP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A ATP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phosphoadenosine Phosphosulfate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Tauro-alpha/beta-Muricholic Acid 64596 85120 88117 133347 42290 88439 77471 86380 56490 75019 46821 63860 60579 52522 71957 N/A N/A N/A 82048.64707 86138.9621 88106.74963 Taurocholate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A GTP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A UDP-Glucose 1818242 914166 1705762 2189029 1573534 704929 1865395 1923241 664487 906437 1441191 1848860 756217 1978092 1818486 N/A N/A N/A 1332881.156 1525310.372 1443116.949 UDP-GlcNAc 35076102 21473209 35359860 38399258 34801529 22665323 34507957 38911758 16626970 20379239 34249125 38532797 20583649 40578096 34035099 N/A N/A N/A 32111277.4 31119645.92 30635676.44 Oxidized Glutathione 6178221 3398303 6939580 6865727 6517721 3802641 6742902 7932138 1996524 2823453 6581634 7177042 4171595 7275312 4777058 N/A N/A N/A 5447586.366 5788549.982 5467852.668 NADH 28262 28227 33430 46848 28454 28482 34945 28437 20968 34151 39466 29219 20375 30230 36189 N/A N/A N/A 29350.81529 34370.31949 28404.65866 NADP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3C13-Lactate 57355242.69 58398089.88 56460247.92 58468781.22 60100291.28 58804754.07 58982487.04 59771630.53 62740660.36 60222624.02 58609523.01 59275854.09 59040888.25 59749447.97 59471447.33 24750262.23 26599070.3 27526262.67 55391569.72 61778811.78 60262118.88 4C13-3HBA N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 10315558.67 10495677.78 10859481.99 N/A N/A N/A 2N15-Xanthine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 7404748.382 7575263.204 7931642.826 N/A N/A N/A 2N15-Urate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 37232515.49 37839043.4 37513175.91 N/A N/A N/A 1C13-Citrulline N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 8106777.61 8477318.259 8389963.472 N/A N/A N/A 6C13-Glucose 6231079.976 6089027.559 6117195.811 6289742.406 6516454.886 6590005.122 5978371.215 6580548.634 5778013.735 6240121.779 6807152.997 6500627.718 6321799.819 6728505.624 6810263.208 3335829.861 3080278.614 3432978.16 6194748.474 6296263.566 6986144.076 4C13-Pentothenate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 10340669.86 10726648.22 11150182.17 N/A N/A N/A MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB_ID KEGG_ID Malondialdehyde HMDB06112 C19440 Glycolic acid HMDB00115 C00160 Pyruvate HMDB00243 C00022 Lactate HMDB00190 C00186 Glyceraldehyde HMDB01051 C00577 3-Hydroxypropionic Acid HMDB00700 C01013 isoValeric Acid /3-Oxobutanoic Acid/4-Oxobutanoic Acid HMDB00718/HMDB0001259 C08262/C00232/C00164 2-Oxobutyrate HMDB00005 C00109 gamma-Aminobutyrate HMDB0000112 C00334 Malonic Acid HMDB00691 C00383 3HBA HMDB0000357 C01089 2-Hydroxyisobutyrate/2-Hydroxybutyrate HMDB00729 N/A Glycerate HMDB00139 C00258 Uracil HMDB00300 C00106 Fumaric Acid HMDB00134 C00122 Maleic Acid HMDB00176 C01384 N-AcetylGlycine HMDB00532 N/A Guanidinoacetate HMDB00128 C00581 2-Hydroxyisovaleric Acid HMDB00407 N/A Succinate HMDB00254 C00042 Methylmalonate HMDB00202 C02170 3-Hydroxyisovaleric Acid HMDB00754 C20827 Erythrose HMDB02649 C01796 Threitol HMDB04136 C16884 Nicotinic Acid HMDB01488 C00253 Picolinic Acid HMDB0002243 C10164 Thymine HMDB00262 C00178 Citraconic Acid HMDB00634 C02226 2-oxo-Isocaproic Acid HMDB00695 C00233 Itaconic Acid HMDB02092 C00490 N-Ac-Alanine HMDB00766 N/A MethylSuccinate HMDB01844 N/A D-Leucic Acid HMDB00624 C03264 2-Hydroxycaproic Acid HMDB01624 N/A Glutaric Acid HMDB00661 C00489 Oxalacetate HMDB00223 C00036 Ethylmalonic acid HMDB00622 N/A N-Carbamoyl-B-Alanine HMDB00026 C02642 Malate HMDB00156 C00149 Adenine HMDB00034 C00147 Allopurinol HMDB14581 D00224 Hypoxanthine HMDB00157 C00262 Phenylacetic Acid HMDB00209 C07086 Erythronic/Threonic Acid HMDB00613/HMDB000943 NA/C01620 Anthranilic Acid HMDB01123 C00108 4-Hydroxybenzoic Acid HMDB00500 C00156 Acetylphosphate HMDB01494 C00227 o-Phosphoethanolamine HMDB0000224 C00346 n-isoButyrylglycine HMDB00730 N/A Adipic Acid / 3-Methylglutaric Acid HMDB00448/HMDB00752 C06104/NA Alpha-Ketoglutaric Acid HMDB00208 C00026 2-Methylglutaric Acid HMDB00422 N/A Mevalonate HMDB00227 C00418 N-Acetylserine HMDB02931 N/A 2-Hydroxyglutarate HMDB59655 C02630 Citramalic Acid HMDB0000426 C00815 L-Tartaric Acid HMDB59916 C00898 Xylose HMDB00098 C00181 alpha-Ketophenylacetic Acid HMDB0001587 C02137 Hydrocinnamic Acid HMDB00764 C05629 Oxypurinol HMDB00786 C07599 Xanthine HMDB00292 C00385 2-Hydroxyphenylacetate HMDB62635 C01983 L-Mandelic Acid HMDB00703 C01984 Arabitol/Xylitol HMDB00568 C01904 3/4-Hydroxyphenylacetic Acid HMDB0000440/HMDB60390 C05593/C00642 3-Hydroxyanthranilic Acid HMDB01476 C00632 Dopamine HMDB00073 C03758 3-Sulfinoanaline HMDB0000996 C00606 2,3-Dihydroxybenzoic Acid HMDB00397 C00196 Gentisate HMDB00152 C00628 Orotate HMDB00226 C00295 Allantoin HMDB00462 C01551 n-isoValerylglycine HMDB00678 N/A 2-Aminoadipate HMDB00510 C00956 Indole-3-Carboxylic Acid HMDB03320 C19837 Indole-2-Carboxylic Acid HMDB02285 N/A 3-Methyl-3-Hydroxyglutaric Acid HMDB0000355 C03761 PPA HMDB00205 C00166 3-Hydroxycinnaminic Acid HMDB02035 C00811 p-Coumaric Acid HMDB01713 C12621 Xylonate HMDB60256 C05411 Phenyllactic Acid HMDB0000779 C05607 3-(4-Hydroxyphenyl)Propionate HMDB02199 C01744 Quinolinic Acid HMDB0000232 C03722 PEP HMDB00263 C00074 Homogentisate HMDB00130 C00544 Urate HMDB00289 C00366 DHAP/D-GA3P HMDB01473 C00111 Glycerol-3-P HMDB00126 C00093 trans-Aconitate HMDB00958 C02341 Shikimic Acid HMDB03070 C00493 cis-Aconitate HMDB00072 C00417 Suberic Acid HMDB00893 C08278 Indole-3-Acetic Acid HMDB00197 C00954 Citrulline HMDB00904 C00327 N-Acetyl-Aspartate (NAA) HMDB00812 C01042 Ascorbic Acid (Vit. C) HMDB00044 C00072 2-isoPropylmalic Acid HMDB00402 C02504 3-isoPropylmalic Acid HMDB12156 C04411 n-Formylmethionine HMDB01015 C03145 Hippuric Acid HMDB00714 C01586 Inositol HMDB00211 C00137 Glucose HMDB00122 C00031 Mannose HMDB00169 C00159 Fructose HMDB00660 C00095 OH-Phenylpyruvate HMDB00707 C01179 Theophylline HMDB01889 C07130 Sorbitol HMDB00247 C00794 Homovanilate HMDB00118 C05582 Mannitol HMDB00765 C00392 4-Pyridoxic Acid HMDB00017 C00847 Phosphoserine HMDB00272 C01005 2/3-Phosphoglyceric Acid HMDB0000362 C00197/C00597 Azelaic Acid HMDB00784 C08261 N-Ac-L-Glutamine HMDB06029 N/A Kynurenic Acid HMDB0000715 C01717 N-Ac-Glutamate HMDB01138 C00624 Indole-3-Propionate HMDB02302 N/A 5-Hydroxyl-Indole-3-Acetic Acid HMDB00763 C05635 N-Ac-Methionine HMDB11745 C02712 Citric Acid HMDB00094 C00158 Glucoronate HMDB00127 C00191 4-Hydroxy-3-Nitrophenylacetate HMDB62403 N/A Vanilmandelic Acid HMDB00291 C05584 Erythrose-4-Phosphate HMDB01321 C00279 Cysteine-S-Sulfate HMDB00731 C05824 IndolePyruvate HMDB60484 C00331 Xanthurenic Acid HMDB00881 C02470 Indole-3-Lactate HMDB00671 C02043 N-Ac-Phenylalanine HMDB00512 C03519 3-Indoxyl Sulfate HMDB00682 N/A Pantothenate HMDB00210 C00864 Cystathionine HMDB00099 C02291 N-Ac-Tyrosine HMDB00866 C01657 Myristic Acid HMDB0000806 C06424 Ribose-5-P HMDB01548 C00117 Ribulose 5-Phosphate HMDB00618 C00199 Melatonin HMDB01389 C01598 Tetrahydrobiopterin HMDB00027 C00272 Thymidine HMDB00273 C00214 Pseudouridine HMDB00767 C02067 Biotin HMDB00030 C00120 N-Ac-Tryptophan HMDB13713 N/A Pyridoxal-5-P HMDB01491 C00018 Palmitic Acid HMDB0000220 C00249 5-Methyluridine HMDB00884 N/A 5-Hydroxymethyl-2'-Deoxyuridine HMDB0246808 N/A Glucosamine-6-Phosphate HMDB0001254 C00352 G6P HMDB0001401 C00092 G1P/F1P/F6P HMDB01586/HMDB01076/HMDB00124 C01094/C00085/C00103 Phenylacetylglutamine HMDB06344 C04148 MOPEG Sulfate HMDB00559 N/A Margaric Acid HMDB02259 N/A 6-Phosphogluconic Acid HMDB0001316 C00345 Linolenic Acid HMDB01388 C06427 Linoleic Acid HMDB00673 C01595 Xanthosine HMDB00299 C01762 Sedoheptulose 7-Phosphate HMDB01068 C05382 Retinoic Acid HMDB01852 C00777 N-Acetyl-Aspartyl-Glutamate (NAAG) HMDB01067 C12270 Arachidonate HMDB60102 C00219 DCMP HMDB01202 C00239 Reduced Glutathione HMDB00125 C00051 DUMP HMDB01409 C00365 N-Acetylneuraminate HMDB00230 C00270 Geranyl Pyrophosphate HMDB01285 C00341 DTMP HMDB01227 C00364 CMP HMDB00095 C00055 F16BP/F26BP/G16BP HMDB01058/HMDB01047/HMDB03514 C00665/C00354/C01231 Lactose/Trehalose HMDB00186 C00243 Sucrose HMDB00258 C00089 cGMP HMDB01314 C00942 Gibberellin HMDB03559 C01699 AMP HMDB00045 C00020 IMP HMDB00175 C00130 PGE HMDB0001220 C00584 Cortisol HMDB0000063 C00735 DCDP HMDB01245 C00705 PRPP HMDB00280 C00119 Deoxycholic Acid HMDB00626 C04483 Chenodeoxycholate HMDB00518 C02528 UDP HMDB00295 C00015 beta-Muricholic Acid HMDB00865 C17726 Cholic Acid HMDB00619 C00695 gamma-Tocopherol HMDB01492 C02483 ADP HMDB01341 C00008 alpha-Tocopherol HMDB01893 C02477 GDP HMDB01201 C00035 Glycochenodeoxycholate HMDB00637 C05466 Adenylosuccinate HMDB00536 C03794 Glycocholate HMDB00138 C01921 Cholesteryl Sulfate HMDB00653 C18043 dCTP HMDB0000998 C00458 DUTP HMDB01191 C00460 TTP HMDB0001342 C00459 CTP HMDB00082 C00063 DATP HMDB0001532 C00131 ATP HMDB00538 C00002 Phosphoadenosine Phosphosulfate HMDB01134 C00053 Tauro-alpha/beta-Muricholic Acid HMDB00932 N/A Taurocholate HMDB00036 C05122 GTP HMDB01273 C00044 UDP-Glucose HMDB00286 C00029 UDP-GlcNAc HMDB00290 C00043 Oxidized Glutathione HMDB03337 C00127 NADH HMDB01487 C00004 NADP HMDB00217 C00006 3C13-Lactate N/A N/A 4C13-3HBA N/A N/A 2N15-Xanthine N/A N/A 2N15-Urate N/A N/A 1C13-Citrulline N/A N/A 6C13-Glucose N/A N/A 4C13-Pentothenate N/A N/A METABOLITES_END #END