Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37893
Common Name:	1,3-Dimethyluric acid
Systematic Name:	1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
RefMet Name:	1,3-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:	OTSBKHHWSQYEHK-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1c2c(c(=O)n(C)c1=O)[nH]c(=O)[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	70346
CHEBI ID:	149714
HMDB ID:	HMDB0001857
Chemspider ID:	63527
METLIN ID:	2822
NP-MRD ID(NMR):	NP0000449
EPA CompTox DB:	DTXCID80225097
Plant Metabolite Hub(Pmhub):	MS000000013

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