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Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside)

Properties

Image

Occurences in reactions

MNX_ID

MNXM129103

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

formula

C₄₆H₅₁O₂₆

charge

mass

1019.26631

reference

hmdb:HMDB0035453

InChIKey

XGPCPGROCKPKCA-UHFFFAOYSA-O

InChI

InChI=1S/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,28-30,34-41,43-47,55-62H,14-17H2,1H3,(H3-,48,49,50,51,52,53)/p+1

SMILES

COc1cc(/C=C/C(=O)OCC2OC(Oc3cc4c(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1O

Parent-child relations graph

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Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0035453	Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 3,4',5,7-Tetrahydroxyflavylium(1+), 8ci 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside](e-), 5-O-(6-O-malonyl-b-D-glucopyranoside) 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda⁴-chromen-1-ylium
hmdb:HMDB35453	secondary/obsolete/fantasy identifier