Chem
J-GLOBAL ID：200907036709592950   Nikkaji number：J760.978G

Pulsatilloside B

プルサチロシド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： C42H68O14
Molecular formula furigana： C42-H68-O14
Molecular weight： 796.992
InChI： InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(55-36)18-53-35-33(50)31(48)29(46)23(17-43)54-35)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(45)39(4,19-44)25(38)10-13-41(26,40)6/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,38-,39-,40+,41+,42-/m0/s1
InChI key： PVVJZDLOKFUBNE-UGUOGOKGSA-N
SMILES： CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 28-[(6-O-β-D-グルコピラノシル-β-D-グルコピラノシル)オキシ]-3β,23-ジヒドロキシルパ-20(29)-エン-28-オン
  • (2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-({[(2R,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}メチル)オキサン-2-イル (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-ヒドロキシ-8-(ヒドロキシメチル)-5a,5b,8,11a-テトラメチル-1-(プロパ-1-エン-2-イル)-イコサヒドロ-1H-シクロペンタ[a]クリセン-3a-カルボキシラート
  • (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
Other name (3)：
  • Pulsatilloside B
  • プルサチロシドB
  • 28-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-3β,23-dihydroxylup-20(29)-en-28-one
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