Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37962
Common Name:	3,7-Dimethyluric acid
Systematic Name:	3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
RefMet Name:	3,7-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:	HMLZLHKHNBLLJD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Xanthines [C0000247]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1c2c([nH]c1=O)n(C)c(=O)[nH]c2=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	83126
CHEBI ID:	68531
HMDB ID:	HMDB0001982
KEGG ID:	C16360
Chemspider ID:	74994
MetaCyc ID:	CPD-12482
NP-MRD ID(NMR):	NP0001152
EPA CompTox DB:	DTXCID10215284
Plant Metabolite Hub(Pmhub):	MS000000168
PhytoHub ID:	PHUB002403

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	142.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.65 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	0.64
Molar Refractivity:	49.59
Fraction sp3 Carbons:	0.29
sp3 Carbons:	2

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