|
gptkbp:instanceOf
|
gptkb:chemical_compound
|
|
gptkbp:boilingPoint
|
178°C (sublimes)
|
|
gptkbp:charge
|
0
|
|
gptkbp:class
|
gptkb:substance_abuse
gptkb:methylxanthine
gptkb:alkaloid
purine alkaloid
|
|
gptkbp:excretion
|
urine
|
|
gptkbp:foundIn
|
gptkb:guarana
gptkb:café
gptkb:yerba_mate
cocoa
cola nuts
|
|
gptkbp:hasAverageMass
|
194.19
|
|
gptkbp:hasCASRegistryNumber
|
58-08-2
|
|
gptkbp:hasInChIKey
|
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
|
gptkbp:hasMolecularFormula
|
C8H10N4O2
|
|
gptkbp:hasMonoisotopicMass
|
194.08038
|
|
gptkbp:hasRole
|
gptkb:recreational_drug
gptkb:stimulant
gptkb:adenosine_receptor_antagonist
gptkb:food
gptkb:alkaloid
diuretic
plant metabolite
|
|
gptkbp:hasSMILES
|
Cn1cnc2c1c(=O)n(C)c(=O)n2C
|
|
gptkbp:IUPACName
|
gptkb:1,3,7-trimethylpurine-2,6-dione
|
|
gptkbp:meltingPoint
|
238°C
|
|
gptkbp:metabolism
|
liver
|
|
gptkbp:name
|
caffeine
|
|
gptkbp:partOf
|
CHEBI ontology
|
|
gptkbp:PubChem_CID
|
CHEBI:27732
CHEBI:33839
CHEBI:33840
CHEBI:33841
CHEBI:33842
CHEBI:33843
CHEBI:33844
CHEBI:33845
CHEBI:33846
CHEBI:33847
|
|
gptkbp:synonym
|
gptkb:guaranine
gptkb:mateine
gptkb:theine
|
|
gptkbp:usedFor
|
gptkb:food
gptkb:drug
beverage additive
|
|
gptkbp:bfsParent
|
gptkb:picrotoxin
|
|
gptkbp:bfsLayer
|
7
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
CHEBI:31970
|