Chem
J-GLOBAL ID：200907095118243804   Nikkaji number：J246.205B

Wistariasaponin B2

ウイスタリアサポニンB2
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： C48H78O19
Molecular formula furigana： C48-H78-O19
Molecular weight： 959.133
InChI： InChI=1S/C48H78O19/c1-21-29(53)31(55)35(59)40(62-21)66-37-32(56)30(54)24(18-49)63-41(37)67-38-34(58)33(57)36(39(60)61)65-42(38)64-28-11-12-45(4)25(46(28,5)20-51)10-13-48(7)26(45)9-8-22-23-16-43(2,19-50)17-27(52)44(23,3)14-15-47(22,48)6/h8,21,23-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,43+,44+,45-,46+,47+,48+/m0/s1
InChI key： CPKUECAWPOGBJH-WGTPEHTISA-N
SMILES： C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@@](C)(CO)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • [(4S)-22β,24,30-トリヒドロキシオレアナ-12-エン-3β-イル]2-O-[2-O-(6-デオキシ-α-L-マンノピラノシル)-β-D-ガラクトピラノシル]-β-D-グルコピラノシドウロン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-ヒドロキシ-4,11-ビス(ヒドロキシメチル)-4,6a,6b,8a,11,14b-ヘキサメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-3-イル]オキシ}-5-{[(2S,3R,4S,5R,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-3-{[(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}-3,4-ジヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Other name (3)：
  • Wistariasaponin B2
  • ウイスタリアサポニンB2
  • [(4S)-22β,24,30-Trihydroxyolean-12-en-3β-yl]2-O-[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-galactopyranosyl]-β-D-glucopyranosiduronic acid
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