EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:77621 - 2',3,4,4',6'-pentahydroxychalcone(1−)

ChEBI IDCHEBI:77621
ChEBI Name2',3,4,4',6'-pentahydroxychalcone(1−)
Stars
ASCII Name2',3,4,4',6'-pentahydroxychalcone(1-)
DefinitionA phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3.
Last Modified17 April 2014
SubmitterAnne Morgat
DownloadsMolfile
FormulaC15H11O6
Net Charge-1
Average Mass287.247
Monoisotopic Mass287.05611
SMILES[H]C(C(=O)c1c([O-])cc(O)cc1O)=C([H])c1ccc(O)c(O)c1
InChIInChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/p-1
InChIKeyCRBYNQCDRNZCNX-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
2',3,4,4',6'-pentahydroxychalcone(1−) (CHEBI:77621) is a phenolate anion (CHEBI:50525)
2',3,4,4',6'-pentahydroxychalcone(1−) (CHEBI:77621) is conjugate base of 2',3,4,4',6'-pentahydroxychalcone (CHEBI:10836)
Incoming Relation(s)
2',3,4,4',6'-pentahydroxychalcone (CHEBI:10836) is conjugate acid of 2',3,4,4',6'-pentahydroxychalcone(1−) (CHEBI:77621)
IUPAC Name 
2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3,5-dihydroxyphenolate
UniProt Name  Source
2',3,4,4',6'-pentahydroxychalconeUniProt