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theobromine

Go to external page http://purl.obolibrary.org/obo/CHEBI_28946

A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator.

Term info

Label

theobromine

Synonyms
  • 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • THEOBROMINE
  • Theobromine
  • theobromine
database cross reference
Subsets

3_STAR

IUPAC NAME
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ IUPAC ]

charge

0

formula

C7H8N4O2

has alternative id

CHEBI:26939, CHEBI:39914, CHEBI:9521

has obo namespace

chebi_ontology

has related synonym

3,7-dimethylpurine-2,6-dione, Theobromin, 3,7-dimethylxanthine, 3,7-Dimethylxanthine, 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

id

CHEBI:28946

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

mass

180.16418

monoisotopicmass

180.06473

smiles

Cn1cnc2n(C)c(=O)[nH]c(=O)c12