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CHEBI:58062 - rosmarinate

ChEBI IDCHEBI:58062
ChEBI Namerosmarinate
Stars
DefinitionThe conjugate base of rosmarinic acid; major species at pH 7.3.
Last Modified11 January 2013
DownloadsMolfile
FormulaC18H15O8
Net Charge-1
Average Mass359.310
Monoisotopic Mass359.07724
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)[O-]
InChIInChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+
InChIKeyDOUMFZQKYFQNTF-ZZXKWVIFSA-M
ChEBI Ontology
Outgoing Relation(s)
rosmarinate (CHEBI:58062) is a monocarboxylic acid anion (CHEBI:35757)
rosmarinate (CHEBI:58062) is conjugate base of rosmarinic acid (CHEBI:17226)
Incoming Relation(s)
(R)-rosmarinate (CHEBI:71493) is a rosmarinate (CHEBI:58062)
rosmarinic acid (CHEBI:17226) is conjugate acid of rosmarinate (CHEBI:58062)
IUPAC Name 
3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
Synonyms  Source
rosmarinate anionChEBI
rosmarinate(1−)ChEBI