|
gptkbp:instanceOf
|
gptkb:chemical_compound
|
|
gptkbp:CASNumber
|
58-08-2
|
|
gptkbp:charge
|
0
|
|
gptkbp:form
|
C8H10N4O2
|
|
gptkbp:foundIn
|
gptkb:guarana
gptkb:café
gptkb:yerba_mate
cocoa
cola nuts
|
|
gptkbp:has_functional_parent
|
gptkb:xanthine
|
|
gptkbp:has_parent_hydride
|
gptkb:purine
|
|
gptkbp:has_tautomer
|
CHEBI:15541
|
|
gptkbp:hasInChIKey
|
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
|
gptkbp:hasRole
|
gptkb:antagonist
gptkb:recreational_drug
gptkb:stimulant
gptkb:adenosine_receptor_antagonist
gptkb:phosphodiesterase_inhibitor
gptkb:food
nutraceutical
neuroprotective agent
diuretic
environmental contaminant
Escherichia coli metabolite
mouse metabolite
Saccharomyces cerevisiae metabolite
human blood serum metabolite
plant metabolite
vasoconstrictor agent
food contaminant
|
|
gptkbp:hasSMILES
|
Cn1cnc2c1c(=O)n(C)c(=O)n2C
|
|
gptkbp:heldBy
|
gptkb:methylxanthine
gptkb:alkaloid
purine alkaloid
|
|
gptkbp:isConjugateBaseOf
|
gptkb:caffeine(1+)
caffeineium
|
|
gptkbp:IUPACName
|
1,3,7-Trimethylpurine-2,6-dione
|
|
gptkbp:KEGGID
|
C07481
|
|
gptkbp:mass
|
194.080375 g/mol
|
|
gptkbp:MeSH_ID
|
D002110
|
|
gptkbp:monoisotopic_mass
|
194.080375
|
|
gptkbp:name
|
caffeine
|
|
gptkbp:PubChem_CID
|
gptkb:CHEBI:2798
2519
DB00201
CHEMBL113
|
|
gptkbp:UNII
|
3G6A5W338E
|
|
gptkbp:bfsParent
|
gptkb:2,4-dichlorophenoxyacetic_acid
|
|
gptkbp:bfsLayer
|
8
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
CHEBI:2798
|