Metabolomics Structure Database

 
MW REGNO: 38249
Common Name:1-Methyluric acid
Systematic Name:1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
RefMet Name:1-Methyluric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
182.0440 (neutral)    Calculate m/z:
Formula:C6H6N4O3
InChIKey:QFDRTQONISXGJA-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:Xanthines [C0000247]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:69726
CHEBI ID:149558
HMDB ID:HMDB0003099
KEGG ID:C16359
Chemspider ID:62926
METLIN ID:2821
NP-MRD ID(NMR):NP0001035
EPA CompTox DB:DTXCID30222657
Plant Metabolite Hub(Pmhub):MS000000114

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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