CHEBI:55336 - delphinidin 3-O-(6''-O-malonyl)-β-D-glucoside-3'-O-β-D-glucoside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name delphinidin 3-O-(6''-O-malonyl)-β-D-glucoside-3'-O-β-D-glucoside
ChEBI ID CHEBI:55336
ChEBI ASCII Name delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside
Definition An anthocyanin cation consisting of delphinidin with β-D-glucosyl groups at the 3- and 3'-positions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C30H33O20
Net Charge +1
Average Mass 713.57100
Monoisotopic Mass 713.15597
InChI InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
InChIKey YHLZPXCREROAPG-YEQKKNNOSA-O
SMILES OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
ChEBI Ontology
Outgoing delphinidin 3-O-(6''-O-malonyl)-β-D-glucoside-3'-O-β-D-glucoside (CHEBI:55336) has functional parent delphinidin (CHEBI:28436)
delphinidin 3-O-(6''-O-malonyl)-β-D-glucoside-3'-O-β-D-glucoside (CHEBI:55336) is a β-D-glucoside (CHEBI:22798)
delphinidin 3-O-(6''-O-malonyl)-β-D-glucoside-3'-O-β-D-glucoside (CHEBI:55336) is a anthocyanin cation (CHEBI:35218)
delphinidin 3-O-(6''-O-malonyl)-β-D-glucoside-3'-O-β-D-glucoside (CHEBI:55336) is conjugate acid of delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-β-D-glucoside-3'-O-β-D-glucoside(1−) (CHEBI:58913)
Incoming delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-β-D-glucoside-3'-O-β-D-glucoside(1−) (CHEBI:58913) is conjugate base of delphinidin 3-O-(6''-O-malonyl)-β-D-glucoside-3'-O-β-D-glucoside (CHEBI:55336)
IUPAC Name
2-[3-(β-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
Manual Xref Database
C16304 KEGG COMPOUND
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Last Modified
14 July 2010