Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37909
Common Name:	3-Methylxanthine
Systematic Name:	3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
RefMet Name:	3-Methylxanthine
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.0491 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H6N4O2
InChIKey:	GMSNIKWWOQHZGF-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:	Cn1c2c(c(=O)[nH]c1=O)nc[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	70639
CHEBI ID:	62207
HMDB ID:	HMDB0001886
KEGG ID:	C16357
Chemspider ID:	63805
METLIN ID:	2820
MetaCyc ID:	3-METHYLXANTHINE
NP-MRD ID(NMR):	NP0000293
EPA CompTox DB:	DTXCID8070598
Plant Metabolite Hub(Pmhub):	MS000000193
PhytoHub ID:	PHUB002535

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