CHEBI:48991 - 7-methylxanthine

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ChEBI Name 7-methylxanthine
ChEBI ID CHEBI:48991
Definition An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C6H6N4O2
Net Charge 0
Average Mass 166.13760
Monoisotopic Mass 166.049
InChI InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKey PFWLFWPASULGAN-UHFFFAOYSA-N
SMILES Cn1cnc2[nH]c(=O)[nH]c(=O)c12
Metabolite of Species Details
Mus musculus (NCBI:10090) Source: BioModels - MODEL1507180067 See: PubMed
Theobroma cacao (NCBI:3641) See: PubMed
Roles Classification
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 7-methylxanthine (CHEBI:48991) has functional parent 7H-xanthine (CHEBI:48517)
7-methylxanthine (CHEBI:48991) has role human xenobiotic metabolite (CHEBI:76967)
7-methylxanthine (CHEBI:48991) has role mouse metabolite (CHEBI:75771)
7-methylxanthine (CHEBI:48991) has role plant metabolite (CHEBI:76924)
7-methylxanthine (CHEBI:48991) is a oxopurine (CHEBI:25810)
7-methylxanthine (CHEBI:48991) is a purine alkaloid (CHEBI:26385)
IUPAC Name
7-methyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms Sources
3,7-dihydro-7-methyl-1H-purine-2,6-dione NIST Chemistry WebBook
7-Methylxanthin ChemIDplus
7-methylxanthine UniProt
Heteroxanthin ChemIDplus
Heteroxanthine ChemIDplus
Database Links Databases
7-METHYLXANTHINE MetaCyc
C00007326 KNApSAcK
C16353 KEGG COMPOUND
HMDB0001991 HMDB
View more database links
Registry Numbers Types Sources
171027 Reaxys Registry Number Reaxys
171027 Beilstein Registry Number Beilstein
552-62-5 CAS Registry Number KEGG COMPOUND
552-62-5 CAS Registry Number ChemIDplus
552-62-5 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
11712316 PubMed citation Europe PMC
18068204 PubMed citation Europe PMC
4196487 PubMed citation Europe PMC
Last Modified
27 January 2016