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

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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.

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Formula

C8H10N4O3

Net Charge

Average Mass

210.193

Monoisotopic Mass

210.07529

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

CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in blood serum (BTO:0000133). See: MetaboLights Study
Homo sapiens (NCBI:txid9606)	From MetaboLights See: MetaboLights Study
Homo sapiens (NCBI:txid9606)	From MetaboLights See: MetaboLights Study
Homo sapiens (NCBI:txid9606)	From MetaboLights 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. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples.

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 urinary metabolite (CHEBI:84087) 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-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione	IUPAC
1,3,7-trimethylurate	UniProt
1,3,7-trimethylurate	ChemIDplus
1,3,7-trimethyluric acid	ChemIDplus
7,9-dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione	ChemIDplus
8-oxocaffeine	ChEBI
8-oxy-caffeine	ChEBI

Last Modified

02 June 2021