RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159435
RefMet name	Theobromine
Systematic name	3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	38208 (Download molfile/View MW Metabolite Database details)
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
SMILES	Cn1cnc2c1c(=O)[nH]c(=O)n2C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Xanthines
Distribution of Theobromine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Theobromine
External Links
Pubchem CID	5429
ChEBI ID	28946
KEGG ID	C07480
HMDB ID	HMDB0002825
Chemspider ID	5236
MetaCyc ID	3-7-DIMETHYLXANTHINE
EPA CompTox	DTXCID506132
PhytoHub DB	PHUB000790
Spectral data for Theobromine standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
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