|
gptkbp:instanceOf
|
gptkb:chemical_compound
|
|
gptkbp:CASNumber
|
58-08-2
|
|
gptkbp:charge
|
0
|
|
gptkbp:foundIn
|
gptkb:guarana
gptkb:café
cocoa
cola nuts
|
|
gptkbp:has_functional_parent
|
gptkb:purine
|
|
gptkbp:has_tautomer
|
CHEBI:50697
|
|
gptkbp:hasInChIKey
|
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
|
gptkbp:hasMolecularFormula
|
C8H10N4O2
|
|
gptkbp:hasRole
|
gptkb:antagonist
gptkb:antioxidant
gptkb:recreational_drug
gptkb:stimulant
gptkb:adenosine_receptor_antagonist
gptkb:food
gptkb:methylxanthine
gptkb:alkaloid
gptkb:Daphnia_magna_metabolite
diuretic
environmental contaminant
Escherichia coli metabolite
human metabolite
mouse metabolite
xenobiotic
pollutant
Saccharomyces cerevisiae metabolite
plant metabolite
neurotransmitter agent
vasoconstrictor agent
food contaminant
|
|
gptkbp:hasSMILES
|
Cn1cnc2c1c(=O)n(C)c(=O)n2C
|
|
gptkbp:isConjugateBaseOf
|
CHEBI:27344
CHEBI:27345
|
|
gptkbp:IUPACName
|
gptkb:1,3,7-trimethylpurine-2,6-dione
|
|
gptkbp:KEGGID
|
C07481
|
|
gptkbp:mass
|
194.080375 g/mol
|
|
gptkbp:MeSH_ID
|
D002110
|
|
gptkbp:monoisotopic_mass
|
194.08038
|
|
gptkbp:name
|
caffeine
|
|
gptkbp:PubChem_CID
|
2719
2519
DB00201
CHEMBL113
|
|
gptkbp:UNII
|
3G6A5W338E
|
|
gptkbp:bfsParent
|
gptkb:angiotensin_II
|
|
gptkbp:bfsLayer
|
7
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
CHEBI:2719
|