Chem
J-GLOBAL ID：200907030031110811   Nikkaji number：J1.068.865E

Pelargonidin 3-sophoroside

ペラルゴニジン3-ソホロシド
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： C27H31O13[O+]
Molecular formula furigana： C27-H31-O14
Molecular weight： 579.530
InChI： InChI=1S/C27H30O14/c28-9-17-19(32)21(34)23(36)26(39-17)41-25-22(35)20(33)18(10-29)40-27(25)38-16-7-12-3-6-14(31)8-15(12)37-24(16)11-1-4-13(30)5-2-11/h1-8,17-23,25-29,32-36H,9-10H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27+/m1/s1
InChI key： XLVDHKPOXZIOCH-WPXIHIPDSA-O
SMILES： OC[C@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc4ccc(O)cc4[o+]c3c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • 3-[[2-O-(β-D-グルコピラノシル)-α-D-グルコピラノシル]オキシ]-7-ヒドロキシ-2-(4-ヒドロキシフェニル)-1-ベンゾピリリウム
  • 3-{[(2R,3R,4S,5S,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-3-{[(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}オキサン-2-イル]オキシ}-7-ヒドロキシ-2-(4-ヒドロキシフェニル)-1λ4-クロメン-1-イリウム
  • 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ4-chromen-1-ylium
Other name (3)：
  • 3-[[2-O-(β-D-Glucopyranosyl)-α-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium
  • ペラルゴニジン3-ソホロシド
  • Pelargonidin 3-sophoroside
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