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)
	urine (BTO:0001419)	PubMed (15537072)
	blood serum (BTO:0000133)	MetaboLights (MTBLS90)
	-	MetaboLights (MTBLS93)	From MetaboLights
	-	MetaboLights (MTBLS90)	From MetaboLights
	-	MetaboLights (MTBLS124)	From MetaboLights
Mus musculus (ncbitaxon:10090)	-	PubMed (19425150)	Source: BioModels - MODEL1507180067

Roles Classification

mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

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

human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

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

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-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione	IUPAC
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

UniProt Name	Source
1,3,7-trimethylurate	UniProt

Citations