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Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
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ChEBI
> Main
CHEBI:48991 - 7-methylxanthine
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ChEBI Ontology
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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.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C6H6N4O2
Net Charge
0
Average Mass
166.13760
Monoisotopic Mass
166.04908
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:txid10090)
Source: BioModels - MODEL1507180067 See:
PubMed
Theobroma cacao
(NCBI:txid3641)
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
7
H
-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-1
H
-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
Manual Xrefs
Databases
7-METHYLXANTHINE
MetaCyc
C00007326
KNApSAcK
C16353
KEGG COMPOUND
HMDB0001991
HMDB
View more database links
Registry Numbers
Types
Sources
171027
Reaxys Registry Number
Reaxys
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
Types
Sources
11712316
PubMed citation
Europe PMC
18068204
PubMed citation
Europe PMC
4196487
PubMed citation
Europe PMC
Last Modified
27 January 2016