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
SMILESCn1cnc2c1c(=O)n(C)c(=O)n2C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass194.080376 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC8H10N4O2View other entries in RefMet with this formula
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPurines
Sub ClassXanthines
Pubchem CID2519
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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
hsa01100 Metabolic pathways 1