CHEBI:31970

GPTKB entity

Statements (50)
Predicate Object
gptkbp:instanceOf gptkb:chemical_compound
gptkbp:boilingPoint 178°C (sublimes)
gptkbp:charge 0
gptkbp:class gptkb:methylxanthine
substance abuse
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:food
alkaloid
recreational drug
stimulant
diuretic
adenosine receptor antagonist
plant metabolite
gptkbp:hasSMILES Cn1cnc2c1c(=O)n(C)c(=O)n2C
https://www.w3.org/2000/01/rdf-schema#label CHEBI:31970
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