CHEBI:691622 - 1,3,7-trimethyluric acid

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ChEBI Name 1,3,7-trimethyluric acid
ChEBI ID CHEBI:691622
Definition An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C8H10N4O3
Net Charge 0
Average Mass 210.19000
Monoisotopic Mass 210.075
InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES Cn1c2[nH]c(=O)n(C)c2c(=O)n(C)c1=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
Roles Classification
Biological Role(s): 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.
human blood serum metabolite
Any metabolite (endogenous or exogenous) found in human blood serum samples.
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ChEBI Ontology
Outgoing 1,3,7-trimethyluric acid (CHEBI:691622) has role human blood serum metabolite (CHEBI:85234)
1,3,7-trimethyluric acid (CHEBI:691622) has role human xenobiotic metabolite (CHEBI:76967)
1,3,7-trimethyluric acid (CHEBI:691622) has role mouse metabolite (CHEBI:75771)
1,3,7-trimethyluric acid (CHEBI:691622) is a oxopurine (CHEBI:25810)
1,3,7-trimethyluric acid (CHEBI:691622) is conjugate acid of 1,3,7-trimethylurate (CHEBI:132940)
Incoming 1,3,7-trimethylurate (CHEBI:132940) is conjugate base of 1,3,7-trimethyluric acid (CHEBI:691622)
IUPAC Name
1,3,7-trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
Synonyms Sources
1,3,7-trimethylurate UniProt
1,3,7-trimethylurate ChEBI
1,3,7-Trimethyluric acid ChEMBL
7,9-dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione ChemIDplus
8-oxy-caffeine ChEBI
Manual Xrefs Databases
C16361 KEGG COMPOUND
HMDB0002123 HMDB
View more database links
Registry Numbers Types Sources
20503 Reaxys Registry Number Reaxys
5415-44-1 CAS Registry Number KEGG COMPOUND
5415-44-1 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11712316 PubMed citation Europe PMC
15013152 PubMed citation Europe PMC
15537072 PubMed citation Europe PMC
15833286 PubMed citation Europe PMC
17981969 PubMed citation Europe PMC
3506820 PubMed citation Europe PMC
Last Modified
08 August 2016