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theobromine

Properties

Image

Occurences in reactions

MNX_ID

MNXM905

	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	1

formula

C₇H₈N₄O₂

charge

mass

180.16418

reference

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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28946 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
envipath:...4c5240b3b5c4 envipathM:...4c5240b3b5c4	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
sabiork.compound:9585 sabiorkM:9585 kegg.compound:C07480 keggC:C07480	Theobromine 3,7-Dimethylxanthine
seed.compound:cpd04653 seedM:cpd04653	Theobromine 3,7-Dimethylxanthine 3,7-dimethylxanthine theobromine
metacyc.compound:3-7-DIMETHYLXANTHINE metacycM:3-7-DIMETHYLXANTHINE	theobromine 3,7-dimethylxanthine
hmdb:HMDB02825 chebi:26939 chebi:39914 chebi:9521 keggC:M_C07480 seedM:M_cpd04653	secondary/obsolete/fantasy identifier