Chem
J-GLOBAL ID：201107029086932217   Nikkaji number：J2.894.663E

Sasanquasaponin III

ササンカサポニン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： C59H94O26
Molecular formula furigana： C59-H94-O26
Molecular weight： 1219.375
InChI： InChI=1S/C59H94O26/c1-11-23(2)49(76)80-32-19-54(4,5)18-26-25-12-13-30-56(8)16-15-31(55(6,7)29(56)14-17-57(30,9)58(25,10)46(72)47(73)59(26,32)22-62)81-53-45(85-51-40(70)37(67)34(64)27(20-60)78-51)42(41(71)43(83-53)48(74)75)82-52-44(38(68)35(65)28(21-61)79-52)84-50-39(69)36(66)33(63)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11-/t24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,50-,51-,52-,53+,56-,57+,58-,59+/m0/s1
InChI key： KHFDIHQNZXOTAA-OQHPPNDDSA-N
SMILES： C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO
Systematic name  (3)：
  • 3β-[2-O-β-D-グルコピラノシル-3-O-(2-O-α-L-ラムノピラノシル-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]-22α-(アンゲロイルオキシ)オレアナ-12-エン-15α,16α,28-トリオール
  • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-ジヒドロキシ-8a-(ヒドロキシメチル)-4,4,6a,6b,11,11,14b-ヘプタメチル-9-{[(2Z)-2-メチルブタ-2-エノイル]オキシ}-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}-4-{[(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-ヒドロキシ-5-{[(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-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(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-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (3)：
  • 3β-[2-O-β-D-Glucopyranosyl-3-O-(2-O-α-L-rhamnopyranosyl-β-D-galactopyranosyl)-β-D-glucopyranuronosyloxy]-22α-(angeloyloxy)oleana-12-ene-15α,16α,28-triol
  • ササンカサポニンIII
  • Sasanquasaponin III
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