Chem
J-GLOBAL ID：200907092531930004   Nikkaji number：J1.830.378G

Delphinidin 3-O-(6′′-O-malonyl)-β-glucoside-3′-O-β-glucoside

デルフィニジン3-O-(6′′-O-マロニル-β-グルコシド)3′-O-β-グルコシド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C30H33O19[O+]
Molecular formula furigana： C30-H33-O20
Molecular weight： 713.573
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
InChI key： 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
Systematic name  (3)：
  • 2-[3-(β-D-グルコピラノシルオキシ)-4,5-ジヒドロキシフェニル]-3-[6-O-(カルボキシアセチル)-β-D-グルコピラノシルオキシ]-5,7-ジヒドロキシ-1-ベンゾピリリウム
  • 3-{[(2S,3R,4S,5S,6R)-6-{[(2-カルボキシアセチル)オキシ]メチル}-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-2-(3,4-ジヒドロキシ-5-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}フェニル)-5,7-ジヒドロキシ-1λ4-クロメン-1-イリウム
  • 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dihydroxy-1λ4-chromen-1-ylium
Other name (3)：
  • 2-[3-(β-D-Glucopyranosyloxy)-4,5-dihydroxyphenyl]-3-[6-O-(carboxyacetyl)-β-D-glucopyranosyloxy]-5,7-dihydroxy-1-benzopyrylium
  • Delphinidin 3-O-(6′′-O-malonyl)-β-glucoside-3′-O-β-glucoside
  • デルフィニジン3-O-(6′′-O-マロニル-β-グルコシド)3′-O-β-グルコシド
KEGG COMPOUND： C16304
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