Metabolomics Structure Database

 
MW REGNO: 41117
Common Name:1-Methylxanthine
Systematic Name:1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
RefMet Name:1-Methylxanthine
Synonyms: [PubChem Synonyms]
Exact Mass:
166.0491 (neutral)    Calculate m/z:
Formula:C6H6N4O2
InChIKey:MVOYJPOZRLFTCP-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
SMILES:Cn1c(=O)c2c(nc[nH]2)[nH]c1=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:80220
CHEBI ID:336244
HMDB ID:HMDB0010738
KEGG ID:C16358
Chemspider ID:72464
MetaCyc ID:CPD-9025
EPA CompTox DB:DTXCID30132762
Plant Metabolite Hub(Pmhub):MS000000115

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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