Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41118
Common Name:	1,7-Dimethyluric acid
Systematic Name:	1,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
RefMet Name:	1,7-Dimethyluric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	196.0596 (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:	C7H8N4O3
InChIKey:	NOFNCLGCUJJPKU-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
SMILES:	Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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