Chem
J-GLOBAL ID：200907082426806025   Nikkaji number：J12.848A

Soyasaponin III

ソヤサポニンIII
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/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1
InChI key： OKIHRVKXRCAJFQ-AHBDIROXSA-N
SMILES： CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1
Systematic name  (5)：
  • [(4S)-22β,23-ジヒドロキシオレアナ-12-エン-3β-イル]2-O-(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
  • (4S)-3β-[2-O-(β-D-ガラクトピラノシル)-β-D-グルクロノピラノシルオキシ]オレアナ-12-エン-22β,24-ジオール
  • 3β-[2-O-(β-D-ガラクトピラノシル)-β-D-グルコピラヌロノシルオキシ]オレアナ-12-エン-22β,24-ジオール
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-ヒドロキシ-4-(ヒドロキシメチル)-4,6a,6b,8a,11,11,14b-ヘプタメチル-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}-3,4-ジヒドロキシ-5-{[(2S,3R,4S,5R,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-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (5)：
  • ソヤサポニンIII
  • Soyasaponin III
  • [(4S)-22β,23-Dihydroxyolean-12-en-3β-yl]2-O-(β-D-galactopyranosyl)-β-D-glucopyranosiduronic acid
  • (4S)-3β-[2-O-(β-D-Galactopyranosyl)-β-D-glucurono pyranosyloxy]oleana-12-ene-22β,24-diol
  • 3β-[2-O-(β-D-Galactopyranosyl)-β-D-glucopyranuronosyloxy]oleana-12-ene-22β,24-diol
CAS registry number： 55304-02-4
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