Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41122
Common Name:	7-Methyluric acid
Systematic Name:	7-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
RefMet Name:	7-Methyluric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.0440 (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:	C6H6N4O3
InChIKey:	YHNNPKUFPWLTOP-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
SMILES:	Cn1c2c([nH]c(=O)[nH]c2=O)[nH]c1=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:	69160
CHEBI ID:	149744
HMDB ID:	HMDB0011107
KEGG ID:	C16355
Chemspider ID:	62375
MetaCyc ID:	CPD-12481
Plant Metabolite Hub(Pmhub):	MS000025095

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	125.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.51 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.47
Molar Refractivity:	44.90
Fraction sp3 Carbons:	0.17
sp3 Carbons:	1

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