Metabolomics Structure Database

 
MW REGNO: 38208
Common Name:Theobromine
Systematic Name:3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
RefMet Name:Theobromine
Synonyms: [PubChem Synonyms]
Exact Mass:
180.0647 (neutral)    Calculate m/z:
Formula:C7H8N4O2
InChIKey:YAPQBXQYLJRXSA-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:Xanthines [C0000247]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:Cn1cnc2c1c(=O)[nH]c(=O)n2C
Studies:Available studies (via RefMet name)

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Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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