Chem
J-GLOBAL ID：200907056724226758   Nikkaji number：J2.030.866D

2-(3,4-Dihydroxyphenyl)-3-[6-O-(3-oxo-3-hydroxypropionyl)-β-D-glucopyranosyloxy]-5,7-dihydroxy-8-β-D-glucopyranosyl-1-benzopyrylium

2-(3,4-ジヒドロキシフェニル)-3-[6-O-(3-オキソ-3-ヒドロキシプロピオニル)-β-D-グルコピラノシルオキシ]-5,7-ジヒドロキシ-8-β-D-グルコピラノシル-1-ベンゾピリリウム
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： C30H33O18[O+]
Molecular formula furigana： C30-H33-O19
Molecular weight： 697.574
InChI： InChI=1S/C30H32O19/c31-7-16-21(39)23(41)25(43)29(46-16)20-14(35)5-12(33)10-4-15(27(49-28(10)20)9-1-2-11(32)13(34)3-9)47-30-26(44)24(42)22(40)17(48-30)8-45-19(38)6-18(36)37/h1-5,16-17,21-26,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,37)/p+1/t16-,17-,21-,22-,23+,24+,25-,26-,29+,30-/m1/s1
InChI key： JNSGCUIIRCPFCC-FFKDHLEASA-O
SMILES： OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2cc(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([o+]c12)c1ccc(O)c(O)c1
Systematic name  (3)：
  • 2-(3,4-ジヒドロキシフェニル)-3-[6-O-(3-オキソ-3-ヒドロキシプロピオニル)-β-D-グルコピラノシルオキシ]-5,7-ジヒドロキシ-8-β-D-グルコピラノシル-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-ジヒドロキシフェニル)-5,7-ジヒドロキシ-8-[(2S,3R,4R,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]-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-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1λ4-chromen-1-ylium
Other name (1)：
  • 2-(3,4-Dihydroxyphenyl)-3-[6-O-(3-oxo-3-hydroxypropionyl)-β-D-glucopyranosyloxy]-5,7-dihydroxy-8-β-D-glucopyranosyl-1-benzopyrylium
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