CHEBI:41921

GPTKB entity

Statements (50)
Predicate Object
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:food
antagonist
alkaloid
recreational drug
stimulant
diuretic
adenosine receptor antagonist
phosphodiesterase inhibitor
plant metabolite
neurotransmitter agent
vasoconstrictor agent
gptkbp:hasSMILES Cn1cnc2c1c(=O)n(C)c(=O)n2C
https://www.w3.org/2000/01/rdf-schema#label CHEBI:41921
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