Metabolomics Structure Database

 
MW REGNO: 37886
Common Name:Caffeine
Systematic Name:1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms: [PubChem Synonyms]
Exact Mass:
194.0804 (neutral)    Calculate m/z:
Formula:C8H10N4O2
InChIKey:RYYVLZVUVIJVGH-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 spectra
Studies:Available studies

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External database links:

PubChem CID:2519
CHEBI ID:27732
HMDB ID:HMDB0001847
KEGG ID:C07481
Chemspider ID:2424
METLIN ID:1455
BMRB ID:bmse000206
MetaCyc ID:1-3-7-TRIMETHYLXANTHINE
Natural Products Atlas ID:NP007904
EPA CompTox DB:DTXCID40232

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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