Chem
J-GLOBAL ID：200907004298232770   Nikkaji number：J1.252.620B

Ligupurpuroside B

リグプルプロシドB
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： C35H46O17
Molecular formula furigana： C35-H46-O17
Molecular weight： 738.736
InChI： InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3/b12-7+/t16-,17-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
InChI key： FNUMFJHHCJMAHD-CJEBOOSQSA-N
SMILES： C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](OCCc4ccc(O)cc4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 2-(4-ヒドロキシフェニル)エチル3-O-(4-O-α-L-ラムノピラノシル-α-L-ラムノピラノシル)-4-O-[(E)-3-(4-ヒドロキシフェニル)プロペノイル]-β-D-グルコピラノシド
  • (2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-ジヒドロキシ-6-メチル-5-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-5-ヒドロキシ-2-(ヒドロキシメチル)-6-[2-(4-ヒドロキシフェニル)エトキシ]オキサン-3-イル (2E)-3-(4-ヒドロキシフェニル)プロパ-2-エノアート
  • (2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Other name (3)：
  • 2-(4-Hydroxyphenyl)ethyl 3-O-(4-O-α-L-rhamnopyranosyl-α-L-rhamnopyranosyl)-4-O-[(E)-3-(4-hydroxyphenyl)propenoyl]-β-D-glucopyranoside
  • リグプルプロシドB
  • Ligupurpuroside B
CAS registry number： 147396-02-9
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