Chem
J-GLOBAL ID：200907080652075812   Nikkaji number：J598.534J

Soyasaponin αa

ソヤサポニンαa
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： C53H82O21
Molecular formula furigana： C53-H82-O21
Molecular weight： 1055.218
InChI： InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66)/t25-,27-,28+,29+,30+,31-,32+,33?,35-,36+,37-,38-,39-,40+,41-,42+,43+,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1
InChI key： AKVKZWDTBCHBPM-HWBOIXKQSA-N
SMILES： CC1=C(O)C(=O)CC(O[C@@H]2CC(C)(C)C[C@H]3C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O)[C@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)O1
Systematic name  (3)：
  • (4S)-22β-[(3,4-ジヒドロ-5-ヒドロキシ-6-メチル-4-オキソ-2H-ピラン)-2-イルオキシ]-3β-[2-O-[2-O-(β-D-グルコピラノシル)-α-L-アラビノピラノシル]-β-D-グルコピラヌロノシルオキシ]-5α-オレアナ-12-エン-24-オール
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-[(5-ヒドロキシ-6-メチル-4-オキソ-3,4-ジヒドロ-2H-ピラン-2-イル)オキシ]-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}-5-{[(2S,3R,4S,5S)-4,5-ジヒドロキシ-3-{[(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}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,12aS,14aR,14bR)-9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-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}-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Other name (3)：
  • ソヤサポニンαa
  • Soyasaponin αa
  • (4S)-22β-[(3,4-Dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran)-2-yloxy]-3β-[2-O-[2-O-(β-D-glucopyranosyl)-α-L-arabinopyranosyl]-β-D-glucopyranuronosyloxy]-5α-olean-12-en-24-ol
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