|
gptkbp:instanceOf
|
gptkb:chemical_compound
|
|
gptkbp:charge
|
0
|
|
gptkbp:citation
|
gptkb:HMDB:HMDB0001847
gptkb:KEGG:C07481
gptkb:PubChem:2519
ChEMBL:CHEMBL113
ChemSpider:2424
DrugBank:DB00201
MeSH:D002110
UNII:3G6A5W338E
Wikipedia:Caffeine
InChI:1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
|
|
gptkbp:foundIn
|
gptkb:guarana
gptkb:café
mate
cola
energy drinks
|
|
gptkbp:hasCASRegistryNumber
|
58-08-2
|
|
gptkbp:hasInChIKey
|
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
|
gptkbp:hasMolecularFormula
|
C8H10N4O2
|
|
gptkbp:hasRole
|
gptkb:antagonist
gptkb:recreational_drug
gptkb:stimulant
gptkb:adenosine_receptor_antagonist
gptkb:phosphodiesterase_inhibitor
gptkb:food
gptkb:alkaloid
diuretic
plant metabolite
neurotransmitter agent
vasoconstrictor agent
|
|
gptkbp:hasSMILES
|
Cn1cnc2c1c(=O)n(C)c(=O)n2C
|
|
gptkbp:isConjugateBaseOf
|
gptkb:caffeine(1+)
gptkb:caffeine(1-)
|
|
gptkbp:isTautomerOf
|
caffeine
|
|
gptkbp:IUPACName
|
gptkb:1,3,7-trimethylpurine-2,6-dione
|
|
gptkbp:mass
|
194.080375 g/mol
|
|
gptkbp:name
|
caffeine
|
|
gptkbp:PubChem_CID
|
gptkb:CHEBI:41921
CHEBI:27732
|
|
gptkbp:synonym
|
gptkb:1,3,7-trimethylxanthine
gptkb:guaranine
gptkb:methyltheobromine
gptkb:theine
gptkb:cafeina
gptkb:caffein
gptkb:trimethylxanthine
|
|
gptkbp:bfsParent
|
gptkb:levothyroxine
|
|
gptkbp:bfsLayer
|
7
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
CHEBI:41921
|