Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38031
Common Name:	1,3,7-Trimethyluric acid
Systematic Name:	1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
RefMet Name:	1,3,7-Trimethyluric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	210.0753 (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:	C8H10N4O3
InChIKey:	BYXCFUMGEBZDDI-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([nH]c1=O)n(C)c(=O)n(C)c2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	79437
CHEBI ID:	691622
HMDB ID:	HMDB0002123
KEGG ID:	C16361
Chemspider ID:	71754
MetaCyc ID:	CPD-12480
NP-MRD ID(NMR):	NP0001196
EPA CompTox DB:	DTXCID20220920
Plant Metabolite Hub(Pmhub):	MS000002508
PhytoHub ID:	PHUB002336

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