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CHEBI:192793 - cimicifugate E

Default Structure
ChEBI IDCHEBI:192793
ChEBI Namecimicifugate E
Stars
DefinitionConjugate base of cimicifugic acid E; major microspecies at pH 7.3.
SubmitterAnne Morgat
DownloadsMolfile
FormulaC21H18O10
Net Charge-2
Average Mass430.365
Monoisotopic Mass430.09109
SMILESCOc1cc(/C=C/C(=O)O[C@H](C(=O)[O-])[C@](O)(Cc2ccc(O)cc2)C(=O)[O-])ccc1O
InChIInChI=1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/p-2/b9-5+/t18-,21-/m1/s1
InChIKeyCAIGUMKGQLGFBR-PZTMCFHLSA-L
ChEBI Ontology
Outgoing Relation(s)
cimicifugate E (CHEBI:192793) has functional parent (2R,3S)-piscidate (CHEBI:192789)
cimicifugate E (CHEBI:192793) is a benzenes (CHEBI:22712)
cimicifugate E (CHEBI:192793) is a carboxylic acid anion (CHEBI:29067)
Synonym  Source
CA PFSUBMITTER
UniProt Name  Source
cimicifugate EUniProt
Citations