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pelargonidin 3-O-(6-O-[(E)-caffeoyl]-beta-D-glucoside) 5-O-beta-D-glucoside

MNXM2271 is deprecated and here replaced by MNXM732769
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM732769

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	2

formula

C₃₆H₃₆O₁₈

charge

mass

756.19016

reference

chebi:58640

InChIKey

MLLMLJXCGLXOIJ-AQAMAIGXSA-N

InChI

InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1

SMILES

O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[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:58640 chebi:58640	pelargonidin 3-O-(6-O-[(E)-caffeoyl]-beta-D-glucoside) 5-O-beta-D-glucoside 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine
seed.compound:cpd09271 seedM:cpd09271	Bisdemalonylsalvianin Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside bisdemalonylsalvianin pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D glucoside
kegg.compound:C12640 keggC:C12640	Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside Bisdemalonylsalvianin
metacyc.compound:CPD-7140 metacycM:CPD-7140	bisdemalonylsalvianin pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D glucoside
CHEBI:31966 chebi:31966	pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside Bisdemalonylsalvianin Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
keggC:M_C12640 seedM:M_cpd09271	secondary/obsolete/fantasy identifier