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CHEBI:68441 - 1-methyluric acid

ChEBI IDCHEBI:68441
ChEBI Name1-methyluric acid
Stars
DefinitionAn oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine.
Last Modified12 October 2016
Submittermwilliams
DownloadsMolfile
FormulaC6H6N4O3
Net Charge0
Average Mass182.139
Monoisotopic Mass182.04399
SMILESCn1c(=O)nc2nc(=O)nc2c1=O
InChIInChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
InChIKeyQFDRTQONISXGJA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
1-methyluric acid (CHEBI:68441) has functional parent 7,9-dihydro-1H-purine-2,6,8(3H)-trione (CHEBI:17775)
1-methyluric acid (CHEBI:68441) has role human xenobiotic metabolite (CHEBI:76967)
1-methyluric acid (CHEBI:68441) has role mouse metabolite (CHEBI:75771)
1-methyluric acid (CHEBI:68441) is a oxopurine (CHEBI:25810)
1-methyluric acid (CHEBI:68441) is conjugate acid of 1-methylurate anion (CHEBI:133725)
Incoming Relation(s)
1-methylurate anion (CHEBI:133725) is conjugate base of 1-methyluric acid (CHEBI:68441)
IUPAC Name 
1-methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
Manual XrefsDatabases
C16359KEGG COMPOUND
HMDB0003099HMDB
CPD-14119MetaCyc
Registry NumbersSources
Reaxys:195190Reaxys
CAS:708-79-2ChemIDplus
CAS:708-79-2KEGG COMPOUND
Citations