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

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

ChEBI ID	CHEBI:691622
ChEBI Name	1,3,7-trimethyluric acid
Stars
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.
Last Modified	2 June 2021
Downloads	Molfile

Formula	C8H10N4O3
Net Charge	0
Average Mass	210.193
Monoisotopic Mass	210.07529
SMILES	Cn1c(=O)c2c(nc(=O)n2C)n(C)c1=O
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

Wikipedia

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)
	blood serum (BTO:0000133)	MetaboLights (MTBLS90)
	urine (BTO:0001419)	PubMed (15537072)
	-	MetaboLights (MTBLS93)	From MetaboLights
	-	MetaboLights (MTBLS90)	From MetaboLights
	-	MetaboLights (MTBLS124)	From MetaboLights
Mus musculus (ncbitaxon:10090)	-	PubMed (19425150)	Source: BioModels - MODEL1507180067

Roles Classification

human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples.

human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples.

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)
	1,3,7-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 Relation(s)
Incoming Relation(s)	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	Source
1,3,7-trimethyluric acid	ChemIDplus
7,9-dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione	ChemIDplus
8-oxy-caffeine	ChEBI
1,3,7-trimethylurate	ChemIDplus
1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione	IUPAC
8-oxocaffeine	ChEBI

UniProt Name	Source
1,3,7-trimethylurate	UniProt

Citations