Feedback

4'''-demalonylsalvianin

Properties

Image

Occurences in reactions

MNX_ID

MNXM733938

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₃₉H₃₇O₂₁

charge

-1

mass

841.18328

reference

chebi:58638

InChIKey

HWGACSBPJIKSNP-KMKFZPLVSA-M

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

SMILES

O=C([O-])CC(=O)OC[C@H]1O[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](O)[C@@H]1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58638 chebi:58638	4'''-demalonylsalvianin 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside 4'''-demalonylsalvianin(1-)
sabiork.compound:14672 sabiorkM:14672 kegg.compound:C12641 keggC:C12641	4'''-Demalonylsalvianin Monodemalonylsalvianin
CHEBI:31121 chebi:31121	4'''-demalonylsalvianin 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside 4'''-Demalonylsalvianin Monodemalonylsalvianin pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)
seed.compound:cpd09272 seedM:cpd09272	Monodemalonylsalvianin 4'''-Demalonylsalvianin 4'''-demalonylsalvianin monodemalonylsalvianin pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)
metacyc.compound:CPD-7141 metacycM:CPD-7141	monodemalonylsalvianin 4'''-demalonylsalvianin pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)
keggC:M_C12641 seedM:M_cpd09272	secondary/obsolete/fantasy identifier