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CHEBI:192792 - cimicifugate J

ChEBI IDCHEBI:192792
ChEBI Namecimicifugate J
Stars
DefinitionConjugate base of cimicifugic acid J; major microspecies at pH 7.3.
SubmitterAnne Morgat
DownloadsMolfile
FormulaC22H20O11
Net Charge-2
Average Mass460.391
Monoisotopic Mass460.10166
SMILESCOc1cc(/C=C/C(=O)O[C@H](C(=O)[O-])[C@](O)(Cc2ccc(O)cc2)C(=O)[O-])cc(OC)c1O
InChIInChI=1S/C22H22O11/c1-31-15-9-13(10-16(32-2)18(15)25)5-8-17(24)33-19(20(26)27)22(30,21(28)29)11-12-3-6-14(23)7-4-12/h3-10,19,23,25,30H,11H2,1-2H3,(H,26,27)(H,28,29)/p-2/b8-5+/t19-,22-/m1/s1
InChIKeyBTQPTWPZTSYUPW-AHKCGJDQSA-L
ChEBI Ontology
Outgoing Relation(s)
cimicifugate J (CHEBI:192792) has functional parent (2R,3S)-piscidate (CHEBI:192789)
cimicifugate J (CHEBI:192792) is a benzenes (CHEBI:22712)
cimicifugate J (CHEBI:192792) is a carboxylic acid anion (CHEBI:29067)
Synonym  Source
CA PSSUBMITTER
UniProt Name  Source
cimicifugate JUniProt
Citations