Metabolomics Structure Database

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:
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
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 160.25 Å3 molecule-1  
Toplogical Polar Sufrace Area: 81.79 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 6  
logP: 0.81  
Molar Refractivity: 54.28  
Fraction sp3 Carbons: 0.38  
sp3 Carbons: 3  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite


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