Chem
J-GLOBAL ID：200907088165488002   Nikkaji number：J1.151.714E

3-[[6-O-(1,3-Dioxo-3-hydroxypropyl)-β-D-glucopyranosyl]oxy]-3′,5′-dimethoxy-4′,5,7-trihydroxyflavylium

3-[[6-O-(1,3-ジオキソ-3-ヒドロキシプロピル)-β-D-グルコピラノシル]オキシ]-3′,5′-ジメトキシ-4′,5,7-トリヒドロキシフラビリウム
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： C26H27O14[O+]
Molecular formula furigana： C26-H27-O15
Molecular weight： 579.486
InChI： InChI=1S/C26H26O15/c1-36-15-3-10(4-16(37-2)21(15)32)25-17(7-12-13(28)5-11(27)6-14(12)39-25)40-26-24(35)23(34)22(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,22-24,26,33-35H,8-9H2,1-2H3,(H3-,27,28,29,30,32)/p+1/t18-,22-,23+,24-,26-/m1/s1
InChI key： ORZQHBRJUMAOIF-UUGZZFCKSA-O
SMILES： COc1cc(cc(OC)c1O)c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 3-[[6-O-(1,3-ジオキソ-3-ヒドロキシプロピル)-β-D-グルコピラノシル]オキシ]-3′,5′-ジメトキシ-4′,5,7-トリヒドロキシフラビリウム
  • 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}-5,7-ジヒドロキシ-2-(4-ヒドロキシ-3,5-ジメトキシフェニル)-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}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ4-chromen-1-ylium
Other name (1)：
  • 3-[[6-O-(1,3-Dioxo-3-hydroxypropyl)-β-D-glucopyranosyl]oxy]-3′,5′-dimethoxy-4′,5,7-trihydroxyflavylium
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