#METABOLOMICS WORKBENCH audreyoneill_20250408_160218 DATATRACK_ID:5830 STUDY_ID:ST003858 ANALYSIS_ID:AN006339 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 positive 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/ 3% acetonitrile/ 2% methanol + 0.2% acetic acid; 10 mM ammonium acetate CH:SOLVENT_B 93%acetonitrile/ 5% H2O/ 2% methanol + 0.2% acetic acid; 10 mM ammonium acetate CH:FLOW_GRADIENT 0-3 min: 95% B, 3-8 min: 95%-50% B, 8-12 min: 50% B, 12-13 min: 50%-95% B, 13-18 CH:FLOW_GRADIENT 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 POSITIVE 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:- Trimethylamine (TMA) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Ethanolamine 63835 70072 46198 50118 62202 101204 54868 63960 116729 104945 59439 66150 104711 57832 63353 210924.4306 208664.6319 208459.2146 60462.21603 69901.98186 81055.87675 Aminoacetone N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1-Methylguanidine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glycine 486596 365772 527691 530805 472224 417394 420596 551465 324637 370241 500985 486597 386007 512738 433228 941514.6631 994952.1892 1010299.653 462540.4698 454034.2272 470036.2714 Trimethylamine-N-Oxide (TMAO) 65230 78451 80310 52433 63944 73747 62019 56896 54754 55574 67883 57490 68379 66629 56506 356688.4672 320778.4654 370820.1721 66908.7092 68242.28463 61439.44905 Putrescine 8408336 8914370 9692081 9008074 8907231 8372483 8055634 9163765 8495312 9363667 8872412 8431468 8454806 8777762 7867289 N/A N/A N/A 8854259.054 8379398.185 8939982.187 betaAlanine 101956 104721 161939 163722 170158 82092 106584 157751 84085 90628 126629 153920 91048 181989 98282 170750.8177 194140.198 235236.0866 129455.306 115150.566 168514.4879 Alanine 7568254 7758787 8409291 7863177 7622277 7087504 7743289 8834709 5578696 7679909 7949145 7861453 7079755 8033048 6838871 12699060.48 13586277.94 13772340.44 7585979.037 7731586.282 7776512.823 Sarcosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 35392.81735 31413.02207 24610.18689 N/A N/A N/A Betaine Aldehyde N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cadaverine N/A N/A N/A N/A N/A N/A N/A N/A N/A 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-Aminoisobutyrate 35266 27575 28153 46112 20815 N/A N/A 35185 N/A 31220 23001 23621 N/A 35150 N/A 48803.59215 54869.50325 53338.9364 31299.29978 23775.37977 40009.56453 Choline 23337585 26018674 24102712 25934611 27225104 23146467 26872748 25188791 25749260 32465194 25978802 26617602 27903942 29411286 26296314 89237309.46 88123648.7 87542792.57 26703497.4 26082542.3 27702881.01 2-Aminobutyrate 307512 564007 412627 361751 352432 701714 367196 429761 407761 637293 357073 400538 643350 458725 318903 930599.6176 918669.7317 1022457.207 437214.9931 460526.9297 448095.5695 Dimethylglycine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 667566.2567 678866.7214 636032.2818 N/A N/A N/A L-2-Aminobutyric Acid 601348 993903 1022829 2044096 297869 1081718 738804 951253 542834 764499 415506 489044 580323 442269 736803 N/A N/A N/A 803189.1929 778999.1745 763220.9383 2-Aminoisobutyric Acid 1086530 563081 1278457 1200336 1012897 452753 1013310 1304809 487865 537396 1172173 1197569 479672 1242122 893488 N/A N/A N/A 876793.9425 940821.8815 867815.96 Serine 10121521 9701389 12234786 11261889 10588871 9595979 10195876 11524455 7520833 9947254 11213762 12048021 10244284 12441870 10158502 11521356.66 12030139.24 12477939.28 10267388.61 10926535.55 11128685.34 Hypotaurine 64398 62208 70304 60654 63986 86123 68149 58824 44270 70737 72888 61501 74983 66068 68249 115404.0418 127222.6346 115099.1507 63056.94421 69978.23 70725.91561 Cytosine 69279 69585 83707 77405 81024 82562 77627 83205 84756 97403 99512 57383 106899 71738 48148 N/A N/A N/A 79776.57865 88664.51238 85149.40074 Histamine 298695 202721 295641 294460 248446 183960 271261 285680 125140 198260 267531 243461 147839 290288 236145 N/A N/A N/A 240315.1582 240698.1733 255554.3215 Creatinine 295760 334695 386936 362165 308950 259417 391485 339119 218549 267956 381435 370075 346903 535199 532717 34055163.53 33212758.05 33146946.04 338112.4317 376921.2943 454846.2387 5,6-Dihydrouracil 194621 469702 244240 165059 226684 405394 220044 224402 326044 462028 231848 208140 325015 204554 150871 2172641.013 2182225.115 2222639.308 294704.506 328942.0995 313857.3923 Proline 6013853 7491343 7248119 6438720 6547931 8260748 5904024 6869370 6992741 8442440 6424090 6730182 7604023 6869424 5767505 9381360.473 9070789.853 9457431.494 6704203.452 6919620.462 7021679.533 5-Aminovaleric Acid 241167 114457 259462 291615 258643 163675 225820 317529 109340 160883 220020 299342 156188 329319 221955 211237.6674 175784.1435 228449.682 222158.7259 249295.9738 210300.5677 Betaine 26675190 23369586 27886282 22570500 23198217 25812658 25703143 24937735 21784563 25159076 28043510 26293069 22266861 25450946 25112786 111447286 113152896.8 118740581.9 22819937.42 22211553.27 22798971.24 Valine 3960261 5885527 4377709 3545017 3799807 6121951 3774851 4003080 5013611 6686030 4229560 3936007 6058425 4006920 3606496 5767674.558 6269890.761 6593741.924 4475729.832 4710198.11 4832172.185 Indole N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 22750.9692 21199.48828 25005.28902 N/A N/A N/A Threonine 4672941 5468461 5679964 4758258 4501200 6099486 4546785 5245219 4484063 6195940 4972416 4952370 5925091 5120970 4274852 11641560.92 11359955.93 11800196 4936277.468 4958615.371 5379623.347 Cysteine 343252 399467 462003 340466 409148 433527 336608 474399 314314 350581 339248 411464 357819 447453 426462 N/A N/A N/A 322658.9343 302448.4555 301225.659 Niacinamide 16388943 11619202 17701514 17848999 16483752 11812104 16745460 18275476 8213412 11381882 16567844 17068685 11401741 17573985 15631206 557209.6947 544674.8865 531801.3057 14980123.72 14560308.96 14932298.88 Taurine 139697 158984 140796 156770 152541 75594 111073 186335 82338 83509 79131 131726 87013 119556 127692 2704249.878 2926823.192 2872261.931 112984.5058 117506.4917 123206.393 1-Methylhistamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Imidazoleacetic 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 5,6-Dihydrothymine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Pyroglutamic Acid 613587 702172 782854 583831 628829 713924 668830 605911 687740 788173 706849 764766 793829 758698 648661 9291539.938 9735165.371 7235907.544 618098.5759 707525.9304 664469.3385 Pipecolate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3604799.212 3717598.808 3843466.745 N/A N/A N/A Agmatine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Acetylputrescine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Creatine 169443497 146726750 185982770 188033039 175551808 147121906 176159463 180888212 109568170 138638868 174498188 172828210 147325984 185615878 156701859 28594690.91 29811448.1 28699149.12 163537602.6 165650330.2 162005768.6 Hydroxyproline 3345011 2436285 3701576 3904463 3504053 2520254 3410819 3973692 1915883 2300986 3523896 3796586 2564332 3731874 3332094 3162829.13 3205929.996 3213398.652 3090311.335 3217427.061 3035297.084 Aminolevulinate 4026016 3221003 4353459 4414533 3969394 3577577 3992104 4130622 2390401 3042764 4209441 4049991 3394523 4189856 3756894 660062.0452 702000.2368 673939.5368 3862746.634 3911462.595 3729833.992 Leucine /D-Norleucine 15348501 25839691 17900049 15367804 14610205 24234084 14788350 16829437 20060481 25745445 16753786 15164799 24669791 15964805 13313073 39605799.88 39344944 40891820.51 17659889.95 18680241.38 19343412.59 iso-Leucine /allo-isoLeucine 3727840 6053110 4139193 3626879 3515858 6546650 3768661 3981500 4767015 6667192 4205689 3785967 6649416 3847426 3433201 9080177.246 10061281.05 10235680.58 4686786.571 4793482.064 5130023.133 Ornithine 1183529 3089109 1270162 1150388 1213681 2831087 1103877 1167517 2280117 3306326 1269435 1110382 2481522 1282875 1194973 21493336.84 21591366.58 21500554.25 1825430.809 1791524.629 2038306.494 Asparagine 2595875 3369483 3188723 2741099 2617514 3434572 2724551 3058886 2489897 3683223 2815262 2781666 3606028 2952697 2443396 2537138.546 2693247.726 2665203.637 2865792.693 2982667.883 2985842.523 Aspartic Acid 4980444 3890875 5804867 6389690 5434670 3546919 4999496 6559348 3029337 3428116 5066398 6953238 4156486 6718000 5323403 3842518.193 4073594.992 4403713.563 5037839.448 5120182.688 5423848.857 Homocysteine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A S-Methylcysteine 1525591 2247307 1322438 1221133 1538629 2399140 1577716 1402506 1828984 2279802 1615452 1357464 2125332 1371426 1677650 518516.8221 564755.2212 543716.7684 1733456.179 1727110.205 1621261.275 1-Methylnicotinamide N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Tyramine N/A N/A N/A N/A N/A N/A N/A N/A N/A 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-Aminobenzoic Acid 2842220 2218211 2819203 4088546 1863920 1916114 2710801 2946930 1291844 2283747 2592495 2129454 1773742 1733603 2176440 N/A N/A N/A 2312015.573 2300370.023 2464954.209 Trigonelline N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4540586.522 4518043.496 4548239.147 N/A N/A N/A 1-Methylimidazole Acetate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 68425.00991 70360.78524 53962.78636 N/A N/A N/A Imidazole 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 N/A N/A N/A N/A N/A N/A Spermidine N/A N/A N/A N/A N/A N/A N/A N/A N/A 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-Guanidinobutanoate 3153036 4617279 2678888 2813905 3326422 3978994 2878151 2651881 3866729 4015867 3073182 3086351 3825119 3077528 3808993 13483332.9 13486152.84 14084274.66 3277160.495 3321319.698 3446197.236 Acetylcholine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glutamine 25039452 40531420 28458175 24251972 23707616 42463758 23987771 27415599 36590617 49657425 25534786 26675269 44624238 29058544 22279805 61176327.7 65985281.6 62920390.68 31183566.28 31282920.92 31527261.26 Lysine 22034921 47252496 27178057 24449451 22537947 49506029 22536536 25167601 39768043 50497146 24519689 24247486 44293700 25432234 22718723 48548534.42 50795868.99 50865614.11 33330421.92 32311027.59 32505007.15 Deoxycarnitine 111148 138614 109518 124803 120931 157513 96337 122357 139074 129577 107797 84520 141797 83366 129027 451912.9527 458077.6007 484489.4932 116526.7363 126379.4869 150027.3416 Glutamic acid 44076559 48433911 53276511 49247449 41655727 47700800 42487411 51881756 35472680 43809846 44891303 45632607 48551582 47863596 38049919 52630886.14 53017310.73 54217142.78 44613201.88 46580027.64 46243164.85 Methionine 1423854 1680345 1621972 1331621 1360267 1584728 1320753 1547232 1357990 1701267 1420407 1369117 1568090 1439670 1209802 1380327.39 1358742.023 1443945.025 1418432.463 1478076.156 1466579.862 Guanine 1523449 5298941 1450283 1812615 1211240 4098386 1414962 1299776 7342562 6691380 1317244 1334559 6802420 1416428 1002485 N/A N/A N/A 2996505.395 2983056.874 3020402.16 Cystamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Histidine 74006782 65079382 93701896 91220102 78921407 67067477 78618697 95153746 50385774 62949917 81902678 87321647 65102228 94669354 69532568 120813835.6 122513473.7 120597215.5 77730074.67 78078034.8 78092796.96 Serotonin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Tryptamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Carnitine 22257909 20196763 24510451 25015047 25643912 20565380 23367446 25710970 15680141 19160014 23848083 24967154 20634364 24822584 22231940 81989050.58 84606106.59 82621149.29 22192792.72 22771158.97 23194355.88 Phenylalanine 33693376 34997076 35244078 34954428 36460858 37342935 36274910 35982851 28970372 39586107 38104650 37890764 35197228 37482074 33462238 61804125.23 65044598.25 65226920.25 34867811.97 36029758.36 36917520.49 Methionine Sulfoxide 124165 130704 138519 124713 124029 127337 132053 121487 105668 142281 142136 141666 163519 115265 120181 1858921.282 1900572.46 1934734.879 119495.859 144562.3958 111705.8245 7-Methylguanine 3997529 3302908 4667707 5580341 3708683 3308848 3978846 4700135 2527319 3486631 3723778 4403289 3075823 4120823 3669981 279437.5867 299493.1897 289496.36 3994911.304 3875745.493 3950174.839 Normetanephrine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Taurocyamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Pyridoxamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1181099.402 1163184.463 1318663.267 N/A N/A N/A 1/3-Methylhistidine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 14998503.55 15285658.27 15770124.01 N/A N/A N/A Norepinephrine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A n-Glycylproline 306757 288112 307390 279003 237479 306048 266980 253055 234880 363886 246226 255301 276125 272161 264299 N/A N/A N/A 279734.1196 281719.9805 301131.3548 Arginine 82792726 98808517 99532085 94431770 79862127 101117724 77866267 96218191 81368303 102037804 80259390 87757555 94193751 79653813 80104374 100570751.9 100703808.9 104076924.9 86718917.49 86949427.23 87111590.99 N-Acetylornithine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cotinine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 340744.086 330385.3375 329587.8406 N/A N/A N/A Cysteinyl-Glycine (Cys-Gly) 46431 29114 49223 46511 47648 32381 46021 58779 21465 25443 45883 49947 28820 61380 39788 N/A N/A N/A 46359.16736 37949.11889 45424.54315 Gluconolactone N/A N/A N/A N/A N/A N/A N/A N/A N/A 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 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Theobromine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 607451.2588 525430.7069 551655.9823 N/A N/A N/A 1,7-Dimethylxanthine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2938167.977 2987538.591 2953679.132 N/A N/A N/A Tyrosine 14811565 21646528 13130883 11737266 15908784 25392114 16567557 13780170 18866781 22769943 16598906 13378661 22577780 14219720 17674287 4693806.749 4841962.83 5215275.934 16759320.05 17632196.64 17302481.66 Epinephrine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 725698.2047 701026.6284 711676.5704 N/A N/A N/A Se-Methylselenocysteine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phosphorylcholine 493934 204001 505184 514295 510165 217749 530975 524500 165915 217230 575573 608891 293830 578976 553932 N/A N/A N/A 417489.9805 412528.1608 420196.8226 N6-Acetyl-Lysine 53788 80172 101499 80496 67765 74253 73117 75861 55629 81529 51881 63876 90667 67426 41553 176283.5081 231874.8955 205846.1593 56900.74112 63135.38236 72135.58496 Homoarginine 388612 1020209 477485 532440 456524 1080484 423063 490152 528248 893557 381398 512519 867930 497722 335370 1474263.642 1286831.93 1235701.944 604463.5197 649512.2131 620892.0461 N6-Trimethyllysine 5877277 8466840 5550484 6029067 5587333 8213239 5419520 6140895 6038209 7673562 5379737 5844588 7758900 5810852 5202945 4158524.904 3953227.599 3734058.162 6252482.411 5179325.675 6218252.597 Homocitrulline 190215 90542 159432 171089 183748 89915 164057 181972 74681 71965 178786 172019 79349 210051 168368 227609.7887 242288.2922 231868.9946 148596.1927 158073.1736 173610.4454 Caffeine 15266 48515 23021 16709 15494 15365 15670 11305 9900 12081 20620 14150 20376 13782 21002 9777240.195 9341282.944 9412683.246 10712.76817 12984.01018 16541.42943 Salicylurate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 266065.2236 276891.0501 261883.7075 N/A N/A N/A DL DOPA 110706728 72882380 116124206 115272951 107366762 79163198 110834330 118011353 49233209 73449428 112167357 107599562 69470033 115508944 101735946 N/A N/A N/A 88382779.42 99850354.18 98115157.72 Selenomethionine 347998 118934 419068 633623 449913 181712 309559 486178 146983 127196 368335 494353 139487 578129 403460 N/A N/A N/A 308800.3753 286384.3283 313110.6627 Dimethylarginine (A/SDMA) 18201632 17021792 21380084 21735808 18280815 15285152 16882624 21922162 13858998 15329542 17692278 21157814 17327394 22085342 17041395 8429797.747 8890735.28 9152003.694 17624552.29 14594644.66 18613523.26 Spermine N/A N/A N/A N/A N/A N/A N/A N/A N/A 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-Indolebutyric 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 Acetylcarnitine 14751915 14760058 12423674 12765667 11051287 12444690 14706966 11682935 13080311 14453242 12034308 8947992 12179417 9078059 11343025 5170897.518 5578375.834 6102167.064 12553924.27 12350264.8 11822728.74 Tryptophan 6852281 7799783 6818119 6894891 7169707 7517582 7382657 6811915 6909254 8743456 6975431 6932071 7532862 7201781 7028277 12303703.69 12789276.65 13015337.71 7380481.371 7024721.792 7367870.741 L-Kynurenine 17136 15687 15228 24859 30156 24669 19274 24768 15881 23575 22435 22935 20809 38846 23256 200286.506 218810.9689 241529.1158 18815.19029 19119.72874 23478.61952 Phosphocreatine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/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-Arginine 2910252 2863206 2686856 3179848 2747356 3047651 2514577 2874482 2307098 3379451 2625268 3208160 2884909 3319958 2718773 150400.0832 160506.5746 151208.9755 2990083.294 2678480.076 2871334.857 Carnosine 2135465 1262450 2827508 2593034 2229727 931189 1964533 2515020 1096633 1314312 2247753 2508015 1201112 2417854 1671657 N/A N/A N/A 1850378.214 1947487.061 2018756.597 2'-Deoxycytidine 1027877 621616 1090451 1182298 1119385 612581 1120197 1146342 385221 607206 1045821 1021086 489474 996522 1046160 N/A N/A N/A 914092.4165 883963.1607 942372.7624 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 47531.62277 51177.51356 50877.19695 N/A N/A N/A Biopterin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Anserine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cystine 132545 229253 179288 189864 180935 226647 141689 178486 164142 194268 178908 156896 188032 171465 157843 622041.6036 612644.7118 618005.8342 253055.4139 273170.0538 344154.0262 Cytidine 9626712 7561828 11135481 11833820 9993773 7576702 10205697 11238013 5784805 7680652 10404486 11478383 7017397 11171604 9539046 N/A N/A N/A 9498895.296 9305099.148 9875612.692 Uridine 3234215 1706279 3625507 4193212 3610142 2158646 4160001 4026271 1809926 1897997 3827693 3526554 2132345 4397610 3463546 1003173.972 1006521.381 1042736.252 3356895.488 3355678.924 3269186.995 isoValerylcarnitine 1709667 1661985 1659459 1823550 1901794 2636043 1647163 1610744 1244493 2003334 1719480 1992853 1891521 1791675 1858762 2785041.693 2655186.397 2761888.96 1803194.649 1868823.788 1939213.037 Neopterin 101692 100425 103635 100785 115248 98964 101198 132829 71604 111077 96638 118190 88071 103659 89510 N/A N/A N/A 101729.6189 90535.55142 89225.28122 Glycerophosphocholine 2203836 1876486 2560981 3164165 1896730 1620628 2474990 2545384 2251667 2063877 2309317 2475551 1853437 2485436 2152985 54325860.62 55732218.96 55635835.07 2083166.679 2253892.825 2232962.037 5-Methylcytidine 87475 92844 112027 91767 92293 79568 78639 88439 57449 106225 88142 104085 78575 87872 86530 N/A N/A N/A 95457.37237 91393.26501 88290.30797 Hexanoyl-L-Carnitine (6:0 Carnitine) 125396 94025 131400 160608 111665 98644 121575 120604 66859 89822 103843 120886 71760 102415 123754 666017.0478 676780.436 677633.4333 112823.4178 106353.9978 117608.3129 Phosphotyrosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Succinylcarnitine 415478 542846 416035 509677 462784 542352 395021 421894 441982 463250 464058 412939 457539 385067 418807 437766.5785 451062.3317 531986.8039 462755.955 451349.8272 479165.9039 Thiamine 255104 237783 312957 300766 322533 288915 303917 304416 228177 285900 287263 392862 275817 358427 301180 59263.29365 67339.7589 68186.23421 298713.4985 293431.5121 341526.7959 2,3-Diphosphoglyceric 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 Deoxyguanosine 54676 84044 64023 74242 49871 103889 66616 61039 156236 157188 58456 69623 96450 57008 66697 N/A N/A N/A 72217.83587 82846.08381 72518.3818 Adenosine 345289 197200 281044 426730 249596 262602 313729 218074 271700 245515 398665 307901 193585 305843 237494 N/A N/A N/A 285517.7254 269541.8018 287168.8779 Inosine 14945402 8154779 19225929 19049425 16287328 9583586 13617064 19099822 7664688 8125969 16353813 20080886 7873697 18076636 15739092 2249517.248 2197746.577 2135455.452 16164450.07 14052837.96 15090381.34 Glutarylcarnitine 496349 457822 457661 513230 530789 497649 440700 487017 317359 531469 509232 465698 431844 551171 467121 983897.298 991082.8044 979694.2869 466556.3984 491764.9557 523622.315 Oleamide N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1-Methyladenosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6-Methyladenosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 52903.27516 55460.69442 51793.25979 N/A N/A N/A Guanosine 2488810 5961995 3502438 3318919 2907106 6404902 2612834 3487523 7723584 6949869 2621674 3489885 7059236 3254531 2739765 28592.67818 30149.52961 28326.23384 4287044.976 4478415.231 4276693.494 Retinal 346173 488780 407904 362456 367638 496685 374726 373792 494904 497711 377395 368099 476249 431774 432770 N/A N/A N/A 427367.0928 420274.6799 427883.4618 Retinol 260588 263624 249417 252225 251533 238537 213156 260862 236162 222352 226137 272728 257314 275886 231832 160704.5948 168352.3287 154006.9012 277110.0334 258776.3703 288513.0789 Octanoyl-L-Carnitine (8:0 Carnitine) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1560366.921 1534149.793 1538295.192 N/A N/A N/A Argininosuccinate 989876 643727 1167392 994565 852968 799831 812489 1179005 444276 896686 942600 901900 739396 853494 710302 119947.8667 128775.0189 139101.4305 705925.7591 792384.2724 812434.5552 5'-Methylthioadenosine 147563 129300 161661 173516 154363 170151 155337 169452 109836 181720 166767 129560 155221 138966 122201 N/A N/A N/A 172287.5287 174396.4119 160831.8662 1-Methylguanosine 204883 264788 295480 243252 205377 280690 220579 258257 206820 268917 229897 226032 259358 247073 232191 119116.2106 129293.8146 125268.5303 248241.3261 239509.9085 255408.5618 N2,N2-Dimethylguanosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 281590.0913 270502.5748 270555.3037 N/A N/A N/A UMP 2167370 1825110 2490386 2326368 2908938 1898827 2300935 2810235 1760244 2022251 2337095 3101560 2229303 3584186 2404745 N/A N/A N/A 2261165.011 2491100.663 2559026.034 cAMP 95798 34536 105089 199546 83695 76379 112320 59814 18290 60496 123685 90970 57887 32620 62594 N/A N/A N/A 85539.36697 92763.44489 102296.4892 GMP 28511828 73483361 29774953 29828399 30086866 70322138 29554866 30893230 59201637 68843495 28991118 31524104 77140877 31336338 28384155 N/A N/A N/A 41718352.3 41519522.62 41530351.71 XMP 39660 121000 46210 46350 50110 103500 44990 48290 93370 102400 38740 43130 114600 47250 41990 N/A N/A N/A 64130 63370 66610 Myristoyl-L-Carnitine (14:0 Carnitine) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 124935.9309 114013.134 117187.6665 N/A N/A N/A Riboflavin 4030339 3235047 4305803 4196151 3855362 3263709 3851793 4225438 2622605 3345703 3905257 4084745 3151115 4043435 3558228 48560.45531 51242.70267 50533.55766 3801711.443 3633679.225 3744197.116 SAH 573428 383060 614668 706552 612715 402833 600543 626603 231434 456121 628560 555887 445380 614936 446041 68878.27936 72128.9371 70429.79046 531575.0507 530536.1354 527333.7846 Cholecalciferol 938702 971712 1014208 913647 934645 986575 900671 1029146 1019166 1001002 948899 1007603 1050063 1081974 853627 117594.6135 114151.8373 115896.4392 1029780.394 992591.902 1050208.777 Ergocalciferol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A S-Adenosylmethionine (SAM) 3483372 4011880 3502884 3530607 3002049 4080943 3248610 3337622 3250127 4727137 3359536 2830326 3753565 3071207 3041841 N/A N/A N/A 3537773.83 3417777.451 3394956.656 CDP N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Thiamine 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 Folic 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 Vitamin K1 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Biliverdin 412427 310862 520367 515182 477616 628079 465446 463805 303195 402629 268717 648600 218859 597885 434676 579811.4745 627891.5608 656714.968 423972.3961 445801.3056 470005.5177 PAF C-16 616245 467303 667823 602110 547381 518441 596599 614777 427060 541841 602146 552860 515694 612281 483981 48356212.15 48816350.28 48933035.39 564784.2063 566548.7961 573885.5315 NAD 76855 69722 96755 85776 82275 71186 68346 100856 32309 52911 89252 96951 54447 87728 80897 N/A N/A N/A 62411.37691 88129.6614 84038.75413 Methylcobalamin 14506 6731 9427 10437 17211 N/A 11110 10097 N/A 7097 14816 11128 8101 8762 6058 N/A N/A N/A 8094.725759 17179.34343 8421.986417 Cyanocobalamin (Vitamin B12) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A NADPH N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Thyroxine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A FAD 461769 368153 589831 515831 481005 446725 467136 525155 323221 441775 552073 522254 495283 514847 437452 N/A N/A N/A 453509.0722 509663.9112 461388.1816 Adenosylcobalamin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Ubiquinol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A MalonylCoA N/A N/A N/A N/A N/A N/A N/A N/A N/A 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-Glycine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 438667.3407 488967.5589 496339.8456 N/A N/A N/A 4C13-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 4437566.377 4451345.204 4652856.058 N/A N/A N/A 2C13-Choline N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 58653637.59 57622088.79 57520792.61 N/A N/A N/A 4C13-Serine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3860793.438 3853547.401 3964211.794 N/A N/A N/A d3-Creatinine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 70848179.48 70295856.87 70860308.91 N/A N/A N/A 6C13-Proline N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6299623.879 6210998.814 6130451.053 N/A N/A N/A 6C13-Valine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1468287.356 1504369.666 1546825.055 N/A N/A N/A 5C13-Threonine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3973774.578 3929081.633 4203920.309 N/A N/A N/A 5C13-Aspartic 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 6467222.973 6807019.987 6985169.505 N/A N/A N/A 6C13-Asparagine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 5088907.772 5358401.982 5387467.089 N/A N/A N/A 7C13-Leucine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 26082043.67 26813208.67 28092049.74 N/A N/A N/A 7C13-iso-Leucine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3719688.321 3578425.185 3829416.244 N/A N/A N/A 2C13-Glutamic acid 48514193.53 50463361.33 47210422.55 49435469.31 50760712.39 51343165.92 49570432.44 47309524.8 48242416.78 51817921.51 49547972.48 48332423.93 51074076.62 48899568.14 49493602.69 23525184.07 23860351.19 23809469.95 48509600.22 50109657.61 50067795.61 7C13-Glutamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 15509895.91 15576620.65 15660428.69 N/A N/A N/A 6C13-Glutamic 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 16756699.7 17337392.73 17587041.48 N/A N/A N/A 8C13-Lysine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 36083759.14 37065304.38 37469313.58 N/A N/A N/A 6C13-Methionine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 608396.7213 608940.4843 638478.0678 N/A N/A N/A 9C13-Histidine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 10817620.04 10995991.97 10832590.83 N/A N/A N/A 10C13-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 10359442.66 10839320.41 10725484.15 N/A N/A N/A 2C13-Tyrosine 4068484.29 4207426.305 4053352.662 3673818.843 4038931.289 3972146.194 4060391.318 4160412.756 4233790.023 4290332.3 4099759.989 4261927.422 4128434.708 4128235.326 4125688.586 2120094.764 2158665.468 2152835.027 4128702.564 4108799.143 3992349.141 10C13-Arginine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 106945347.7 108696833.5 108239611.8 N/A N/A N/A 10C13-Tyrosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 768307.2728 777968.6111 795751.9032 N/A N/A N/A 13C13-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 6489167.185 6643332.549 6879689.982 N/A N/A N/A 8C13-Cystine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1130807.629 1032424.885 1222735.55 N/A N/A N/A 11C13-Uridine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 579236.2066 555683.0721 548120.3194 N/A N/A N/A MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB_ID KEGG_ID Trimethylamine (TMA) HMDB00906 C00565 Ethanolamine HMDB00149 C00189 Aminoacetone HMDB02134 C01888 1-Methylguanidine HMDB01522 C02294 Glycine HMDB00123 C00037 Trimethylamine-N-Oxide (TMAO) HMDB00925 C01104 Putrescine HMDB01414 C00134 betaAlanine HMDB00056 C00099 Alanine HMDB00161 C00041 Sarcosine HMDB00271 C00213 Betaine Aldehyde HMDB01252 C00576 Cadaverine HMDB02322 C01672 3-Aminoisobutyrate HMDB03911 C03284 Choline HMDB00097 C00114 2-Aminobutyrate HMDB00452 C02356 Dimethylglycine HMDB00092 C01026 L-2-Aminobutyric Acid HMDB00452 C02356 2-Aminoisobutyric Acid HMDB01906 C03665 Serine HMDB00187 C00065 Hypotaurine HMDB00965 C00519 Cytosine HMDB00630 C00380 Histamine HMDB00870 C00388 Creatinine HMDB00562 C00791 5,6-Dihydrouracil HMDB00076 C00429 Proline HMDB00162 C00148 5-Aminovaleric Acid HMDB03355 C00431 Betaine HMDB00043 C00719 Valine HMDB00883 C00183 Indole HMDB00738 C00463 Threonine HMDB00167 C00188 Cysteine HMDB00574 C00097 Niacinamide HMDB01406 C00153 Taurine HMDB00251 C00245 1-Methylhistamine HMDB00898 C05127 Imidazoleacetic Acid HMDB02024 C02835 5,6-Dihydrothymine HMDB00079 C00906 Pyroglutamic Acid HMDB00267 C01879 Pipecolate HMDB00070 C00408 Agmatine HMDB01432 C00179 N-Acetylputrescine HMDB02064 C02714 Creatine HMDB00064 C00300 Hydroxyproline HMDB00725 C01157 Aminolevulinate HMDB01149 C00430 Leucine /D-Norleucine HMDB00687 C00123 iso-Leucine /allo-isoLeucine HMDB00172/HMDB00557 C00407/C21096 Ornithine HMDB0000214 C01602 Asparagine HMDB00168 C00152 Aspartic Acid HMDB00191 C00049 Homocysteine HMDB00742 C00155 S-Methylcysteine HMDB02108 C22040 1-Methylnicotinamide HMDB00699 C02918 Tyramine HMDB00306 C00483 4-Aminobenzoic Acid HMDB01392 C00568 Trigonelline HMDB00875 C01004 1-Methylimidazole Acetate HMDB02820 C05828 Imidazole Propionate HMDB02271 C20522 Spermidine HMDB01257 C00315 4-Guanidinobutanoate HMDB03464 C01035 Acetylcholine HMDB00895 C01996 Glutamine HMDB00641 C00064 Lysine HMDB00182 C00047 Deoxycarnitine HMDB01161 C01181 Glutamic acid HMDB0000148 C00025 Methionine HMDB00696 C00073 Guanine HMDB00132 C00242 Cystamine HMDB0250701 N/A Histidine HMDB00177 C00135 Serotonin HMDB00259 C00780 Tryptamine HMDB00303 C00398 Carnitine HMDB00062 C00487 Phenylalanine HMDB00159 C00079 Methionine Sulfoxide HMDB02005 C02989 7-Methylguanine HMDB00897 C02242 Normetanephrine HMDB00819 C05589 Taurocyamine HMDB03584 C01959 Pyridoxamine HMDB01431 C00534 1/3-Methylhistidine HMDB00001 C01152 Norepinephrine HMDB00216 C00547 n-Glycylproline HMDB00721 N/A Arginine HMDB00517 C00062 N-Acetylornithine HMDB03357 C00437 Cotinine HMDB01046 N/A Cysteinyl-Glycine (Cys-Gly) HMDB0000078 C01419 Gluconolactone HMDB00150 C00198 Glucosamine HMDB0001514 C00329 Theobromine HMDB02825 C07480 1,7-Dimethylxanthine HMDB01860 C13747 Tyrosine HMDB00158 C00082 Epinephrine HMDB00068 C00788 Se-Methylselenocysteine HMDB04113 C05689 Phosphorylcholine HMDB01565 C00588 N6-Acetyl-Lysine HMDB00206 C02727 Homoarginine HMDB00670 C01924 N6-Trimethyllysine HMDB01325 C03793 Homocitrulline HMDB00679 C02427 Caffeine HMDB01847 C07481 Salicylurate HMDB00840 C07588 DL DOPA HMDB00609 C00355 Selenomethionine HMDB03966 C05335 Dimethylarginine (A/SDMA) HMDB01539/HMDB03334 C03626 Spermine HMDB01256 C00750 3-Indolebutyric Acid HMDB02096 C11284 Acetylcarnitine HMDB00201 C02571 Tryptophan HMDB00929 C00078 L-Kynurenine HMDB00684 C00328 Phosphocreatine HMDB01511 C02305 N-Ac-Arginine HMDB04620 N/A Carnosine HMDB00033 C00386 2'-Deoxycytidine HMDB00014 C00881 2'-Deoxyuridine HMDB0000012 C00526 Biopterin HMDB00468 C06313 Anserine HMDB00194 C01262 Cystine HMDB00192 C00491 Cytidine HMDB00089 C00475 Uridine HMDB00296 C00299 isoValerylcarnitine HMDB00688 C20826 Neopterin HMDB00845 C05926 Glycerophosphocholine HMDB00086 C00670 5-Methylcytidine HMDB00982 N/A Hexanoyl-L-Carnitine (6:0 Carnitine) HMDB00705 N/A Phosphotyrosine HMDB06049 C06501 Succinylcarnitine HMDB61717 N/A Thiamine HMDB00235 C00378 2,3-Diphosphoglyceric Acid HMDB01294 C01159 Deoxyguanosine HMDB00085 C00330 Adenosine HMDB00050 C00212 Inosine HMDB00195 C00294 Glutarylcarnitine HMDB13130 N/A Oleamide HMDB02117 C19670 1-Methyladenosine HMDB03331 C02494 6-Methyladenosine HMDB04044 N/A Guanosine HMDB00133 C00387 Retinal HMDB01358 C00376 Retinol HMDB00305 C19962 Octanoyl-L-Carnitine (8:0 Carnitine) HMDB00791 C02838 Argininosuccinate HMDB00052 C03406 5'-Methylthioadenosine HMDB01173 C00170 1-Methylguanosine HMDB01563 C04545 N2,N2-Dimethylguanosine HMDB04824 N/A UMP HMDB0000288 C00105 cAMP HMDB00058 C00575 GMP HMDB01397 C00144 XMP HMDB62755 C00655 Myristoyl-L-Carnitine (14:0 Carnitine) HMDB05066 N/A Riboflavin HMDB00244 C00255 SAH HMDB0000939 C00021 Cholecalciferol HMDB00876 C05443 Ergocalciferol HMDB00900 C05441 S-Adenosylmethionine (SAM) HMDB01185 C00019 CDP HMDB01546 C00112 Thiamine pyrophosphate HMDB0001372 C00068 Folic Acid HMDB00121 C00504 Vitamin K1 HMDB03555 C02059 Biliverdin HMDB01008 C00500 PAF C-16 HMDB62195 N/A NAD HMDB00902 C00003 Methylcobalamin HMDB02274 C06453 Cyanocobalamin (Vitamin B12) HMDB00607 C02823 NADPH HMDB00221 C00005 Thyroxine HMDB00248 C01829 FAD HMDB01248 C00016 Adenosylcobalamin HMDB02086 C00194 Ubiquinol HMDB13111 C11378 MalonylCoA HMDB01175 C03188 3C13-Glycine N/A N/A 4C13-Alanine N/A N/A 2C13-Choline N/A N/A 4C13-Serine N/A N/A d3-Creatinine N/A N/A 6C13-Proline N/A N/A 6C13-Valine N/A N/A 5C13-Threonine N/A N/A 5C13-Aspartic Acid N/A N/A 6C13-Asparagine N/A N/A 7C13-Leucine N/A N/A 7C13-iso-Leucine N/A N/A 2C13-Glutamic acid N/A N/A 7C13-Glutamine N/A N/A 6C13-Glutamic acid N/A N/A 8C13-Lysine N/A N/A 6C13-Methionine N/A N/A 9C13-Histidine N/A N/A 10C13-Phenylalanine N/A N/A 2C13-Tyrosine N/A N/A 10C13-Arginine N/A N/A 10C13-Tyrosine N/A N/A 13C13-Tryptophan N/A N/A 8C13-Cystine N/A N/A 11C13-Uridine N/A N/A METABOLITES_END #END