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CHEBI:77622 - 2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside(1−)

ChEBI IDCHEBI:77622
ChEBI Name2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside(1−)
Stars
ASCII Name2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-)
DefinitionA phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside, 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
FormulaC21H21O11
Net Charge-1
Average Mass449.388
Monoisotopic Mass449.10894
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1c([O-])cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/p-1/b4-2+/t16-,18-,19+,20-,21-/m1/s1
InChIKeyGZTXEEPKLNRIEL-LYXDKPSQSA-M
ChEBI Ontology
Outgoing Relation(s)
2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside(1−) (CHEBI:77622) is a phenolate anion (CHEBI:50525)
2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside(1−) (CHEBI:77622) is conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside (CHEBI:66904)
Incoming Relation(s)
2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside (CHEBI:66904) is conjugate acid of 2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside(1−) (CHEBI:77622)
IUPAC Name 
2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-(β-D-glucopyranosyloxy)-3-hydroxyphenolate
UniProt Name  Source
2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucosideUniProt