Chem
J-GLOBAL ID：200907036111518640   Nikkaji number：J11.262C

Specioside

スペシオシド
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： C24H28O12
Molecular formula furigana： C24-H28-O12
Molecular weight： 508.476
InChI： InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChI key： SKNVKBJSSSJNCI-UIBFFPKISA-N
SMILES： OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • [(1aS)-1a,1bα,2,5aα,6,6aβ-ヘキサヒドロ-1aβ-ヒドロキシメチル-6α-[[(E)-3-(4-ヒドロキシフェニル)-1-オキソ-2-プロペニル]オキシ]オキシレノ[4,5]シクロペンタ[1,2-c]ピラン-2α-イル]β-D-グルコピラノシド
  • (1S,2S,4S,5S,6R,10S)-2-(ヒドロキシメチル)-10-{[(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}-3,9-ジオキサトリシクロ[4.4.0.02,4]デカ-7-エン-5-イル (2E)-3-(4-ヒドロキシフェニル)プロパ-2-エノアート
  • (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Other name (3)：
  • スペシオシド
  • Specioside
  • [(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-1aβ-hydroxymethyl-6α-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside
CAS registry number： 72514-90-0
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