RefMet Compound Details

MW structure37967 (View MW Metabolite Database details)
RefMet name7-Methylxanthine
Systematic name7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILESCn1cnc2[nH]c(=O)[nH]c(=O)c21   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass166.049076 (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
FormulaC6H6N4O2View other entries in RefMet with this formula
InChIKeyPFWLFWPASULGAN-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPurines
Sub ClassXanthines
Pubchem CID68374
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 7-Methylxanthine

Rxn IDKEGG ReactionEnzyme
R07979 7-Methylxanthine + Oxygen + H2O <=> 7-Methyluric acid + Hydrogen peroxide7-methylxanthine:oxygen oxidoreductase

Table of KEGG human pathways containing 7-Methylxanthine

Pathway IDHuman Pathway# of reactions
hsa00232 Caffeine metabolism 1