Statements (50)
| Predicate | Object |
|---|---|
| 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 |
purine
|
| gptkbp:has_tautomer |
CHEBI:15541
|
| gptkbp:hasInChIKey |
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
| gptkbp:hasRole |
gptkb:food
antagonist nutraceutical recreational drug stimulant neuroprotective agent diuretic adenosine receptor antagonist phosphodiesterase inhibitor 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
alkaloid purine alkaloid |
| https://www.w3.org/2000/01/rdf-schema#label |
CHEBI:2798
|
| 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
|