Chem
J-GLOBAL ID：200907069611907001   Nikkaji number：J532.637K

Soyasaponin βa

ソヤサポニンβa
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： C53H82O20
Molecular formula furigana： C53-H82-O20
Molecular weight： 1039.219
InChI： InChI=1S/C53H82O20/c1-23-34(57)27(55)18-33(67-23)69-32-20-48(3,4)19-26-25-10-11-30-50(6)14-13-31(51(7,22-54)29(50)12-15-53(30,9)52(25,8)17-16-49(26,32)5)70-47-43(39(62)38(61)41(71-47)44(64)65)73-46-42(36(59)28(56)21-66-46)72-45-40(63)37(60)35(58)24(2)68-45/h10,24,26,28-33,35-43,45-47,54,56-63H,11-22H2,1-9H3,(H,64,65)/t24-,26-,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： VWKBHQGCNGULAZ-SKAPVUIPSA-N
SMILES： C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[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]5CC(C)(C)C[C@@H](OC6CC(=O)C(=C(C)O6)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  (5)：
  • (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-(α-L-ラムノピラノシル)-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
  • (4S)-3β-[2-O-(2-O-α-L-ラムノピラノシル-α-L-アラビノピラノシル)-β-D-グルクロノピラノシルオキシ]-22β-(4-オキソ-5-ヒドロキシ-6-メチル-3,4-ジヒドロ-2H-ピラン-2-イルオキシ)オレアナ-12-エン-24-オール
  • 3β-[2-O-[2-O-(α-L-ラムノピラノシル)-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]-22β-(4-オキソ-6-メチル-5-ヒドロキシ-3,4-ジヒドロ-2H-ピラン-2-イルオキシ)-24-ヒドロキシオレアナ-12-エン
  • (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,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,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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Other name (7)：
  • ソヤサポニンβa
  • Soyasaponin βa
  • (4S)-22β-[(3,4-Dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran)-2-yloxy]-3β-[2-O-[2-O-(α-L-rhamnopyranosyl)-α-L-arabinopyranosyl]-β-D-glucopyranuronosyloxy]-5α-olean-12-en-24-ol
  • (4S)-3β-[2-O-(2-O-α-L-Rhamnopyranosyl-α-L-arabinopyranosyl)-β-D-glucurono pyranosyloxy]-22β-(4-oxo-5-hydroxy-6-methyl-3,4-dihydro-2H-pyran-2-yloxy)oleana-12-ene-24-ol
  • 3β-[2-O-[2-O-(α-L-Rhamnopyranosyl)-α-L-arabinopyranosyl]-β-D-glucopyranuronosyloxy]-22β-(4-oxo-6-methyl-5-hydroxy-3,4-dihydro-2H-pyran-2-yloxy)-24-hydroxyoleana-12-ene
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