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)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91611
CHEBI ID:	68449
HMDB ID:	HMDB0011103
KEGG ID:	C16356
Chemspider ID:	82720
MetaCyc ID:	CPD-12483
EPA CompTox DB:	DTXCID90219462
Plant Metabolite Hub(Pmhub):	MS000000014
PhytoHub ID:	PHUB002534

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