RefMet Compound Details

RefMet ID	RM0159435
MW structure	38208 (View MW Metabolite Database details)
RefMet name	Theobromine
Systematic name	3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES	Cn1cnc2c1c(=O)[nH]c(=O)n2C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	180.064726 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H8N4O2	View other entries in RefMet with this formula
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey	YAPQBXQYLJRXSA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Xanthines
Pubchem CID	5429
ChEBI ID	28946
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Theobromine

Rxn ID	KEGG Reaction	Enzyme
R07978	Theobromine + H2O + Oxygen <=> 3,7-Dimethyluric acid + Hydrogen peroxide	3,7-dimethylxanthine:oxygen oxidoreductase

Table of KEGG human pathways containing Theobromine

Pathway ID	Human Pathway	# of reactions
hsa00232	Caffeine metabolism	1