theobromine

Properties MNX_ID MNXM905 formula C7H8N4O2 charge 0 mass 180.16418 reference chebi:28946

InChIKey	YAPQBXQYLJRXSA-UHFFFAOYSA-N
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)
SMILES	Cn1cnc2n(C)c(=O)[nH]c(=O)c12

Occurences in reactions

	#reac
Distinct reactions in my sandbox	0
Distinct generic reactions in MNXref	13
Distinct compatimentalized reactions in models	1

Similar chemical compounds in external resources

Identifier	Description
keggC:C07480 sabiorkM:9585	Theobromine 3,7-Dimethylxanthine
envipath:...4c5240b3b5c4	Theobromine
seedM:cpd04653	Theobromine 3,7-Dimethylxanthine 3,7-dimethylxanthine theobromine
metacycM:3-7-DIMETHYLXANTHINE	theobromine 3,7-dimethylxanthine
chebi:28946	theobromine 3,7-Dimethylxanthine 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione 3,7-dimethylpurine-2,6-dione 3,7-dimethylxanthine THEOBROMINE Theobromin Theobromine
hmdb:HMDB0002825	Theobromine 2,6-Dihydroxy-3,7-dimethyl-purine 3,7-Dimethyl-xanthine 3,7-Dimethylpurine-2,6-dione 3,7-Dimethylxanthine 3,7-dihydro-3,7-Dimethyl-1H-purine-2,6-dione 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Diurobromine Teobromin Theobromin theobromine
chebi:26939 chebi:39914 chebi:9521 hmdb:HMDB02825 keggC:M_C07480 seedM:M_cpd04653	secondary/obsolete/fantasy identifier