Chem
J-GLOBAL ID：200907060649010253   Nikkaji number：J739.946D

Abrisaponin So1

アブリサポニンSo1
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： C54H88O22
Molecular formula furigana： C54-H88-O22
Molecular weight： 1089.276
InChI： InChI=1S/C54H88O22/c1-22-31(58)34(61)38(65)45(69-22)76-43-40(73-46-39(66)35(62)32(59)25(20-55)70-46)33(60)26(21-56)71-48(43)75-42-37(64)36(63)41(44(67)68)74-47(42)72-30-13-14-52(7)27(50(30,4)5)12-15-54(9)28(52)11-10-23-24-18-49(2,3)19-29(57)51(24,6)16-17-53(23,54)8/h10,22,24-43,45-48,55-66H,11-21H2,1-9H3,(H,67,68)/t22-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42+,43+,45-,46-,47+,48-,51+,52-,53+,54+/m0/s1
InChI key： RASHCTULIDPHST-SNZKFIFOSA-N
SMILES： C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@@]54C)C3(C)C)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]2O[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)：
  • 3β-[2-O-(2-O-α-L-ラムノピラノシル-3-O-β-D-グルコピラノシル-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]-5α-オレアナ-12-エン-22β-オール
  • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-ヒドロキシ-4,4,6a,6b,8a,11,11,14b-オクタメチル-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,5S,6R)-5-ヒドロキシ-6-(ヒドロキシメチル)-4-{[(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}-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}オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-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,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (3)：
  • アブリサポニンSo1
  • Abrisaponin So1
  • 3β-[2-O-(2-O-α-L-Rhamnopyranosyl-3-O-β-D-glucopyranosyl-β-D-galactopyranosyl)-β-D-glucopyranuronosyloxy]-5α-olean-12-en-22β-ol
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