RefMet Compound Details

MW structure38208 (View MW Metabolite Database details)
RefMet nameTheobromine
Systematic name3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass180.064726 (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
FormulaC7H8N4O2View other entries in RefMet with this formula
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPurines
Sub ClassXanthines
Pubchem CID5429
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Theobromine

Rxn IDKEGG ReactionEnzyme
R07978 Theobromine + H2O + Oxygen <=> 3,7-Dimethyluric acid + Hydrogen peroxide3,7-dimethylxanthine:oxygen oxidoreductase

Table of KEGG human pathways containing Theobromine

Pathway IDHuman Pathway# of reactions
hsa00232 Caffeine metabolism 1
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