RefMet Compound Details

MW structure37886 (View MW Metabolite Database details)
RefMet nameCaffeine
Systematic name1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Canonical SMILESCN1C(=O)c2c([n]c[n]2C)N(C)C1=O
Exact mass194.0804View other entries in RefMet with this exact mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC8H10N4O2View other entries in RefMet with this formula
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPurines
Sub ClassXanthines
Pubchem CID2519

Table of KEGG reactions in human pathways involving Caffeine

Rxn IDKEGG ReactionEnzyme
R07939 Caffeine + NADPH + Oxygen + H+ <=> 1,7-Dimethylxanthine + NADP+ + Formaldehyde + H2Ocaffeine:oxygen oxidoreductase (N3-demethylating)
R07954 Caffeine + NADH + H+ + Oxygen <=> 1,7-Dimethylxanthine + NAD+ + Formaldehyde + H2Ocaffeine:oxygen oxidoreductase (N3-demethylating)

Table of KEGG human pathways containing Caffeine

Pathway IDHuman Pathway# of reactions
hsa00232 Caffeine metabolism 1
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