CHEBI:58638 - 4'''-demalonylsalvianin(1−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4'''-demalonylsalvianin(1−)
ChEBI ID CHEBI:58638
ChEBI ASCII Name 4'''-demalonylsalvianin(1-)
Definition Conjugate base of 4'''-demalonylsalvianin.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C39H37O21
Net Charge -1
Average Mass 841.69850
Monoisotopic Mass 841.183
InChI InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
InChIKey HWGACSBPJIKSNP-KMKFZPLVSA-M
SMILES O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O
ChEBI Ontology
Outgoing 4'''-demalonylsalvianin(1−) (CHEBI:58638) is a monocarboxylic acid anion (CHEBI:35757)
4'''-demalonylsalvianin(1−) (CHEBI:58638) is conjugate base of 4'''-demalonylsalvianin (CHEBI:31121)
Incoming 4'''-demalonylsalvianin (CHEBI:31121) is conjugate acid of 4'''-demalonylsalvianin(1−) (CHEBI:58638)
IUPAC Name
3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 6-O-(carboxylatoacetyl)-β-D-glucopyranoside
Synonym Source
4'''-demalonylsalvianin UniProt
Last Modified
26 August 2015