Chem
J-GLOBAL ID：201107037607280494   Nikkaji number：J2.894.661I

Sasanquasaponin I

ササンカサポニンI
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： C60H96O26
Molecular formula furigana： C60-H96-O26
Molecular weight： 1233.402
InChI： InChI=1S/C60H96O26/c1-10-11-12-13-34(64)81-33-21-55(3,4)20-27-26-14-15-31-57(7)18-17-32(56(5,6)30(57)16-19-58(31,8)59(26,9)48(74)49(75)60(27,33)24-63)82-54-47(86-52-42(72)39(69)36(66)28(22-61)79-52)44(43(73)45(84-54)50(76)77)83-53-46(40(70)37(67)29(23-62)80-53)85-51-41(71)38(68)35(65)25(2)78-51/h12-14,25,27-33,35-49,51-54,61-63,65-75H,10-11,15-24H2,1-9H3,(H,76,77)/b13-12-/t25-,27-,28+,29+,30-,31+,32-,33-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,51?,52-,53-,54+,57-,58+,59-,60+/m0/s1
InChI key： IUCFFRZHJQBJND-DSKKCIPYSA-N
SMILES： CCC/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]7OC7O[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-[[(Z)-2-ヘキセノイル]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)-9-[(2Z)-ヘキサ-2-エノイルオキシ]-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-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)-9-[(2Z)-hex-2-enoyloxy]-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,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}-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-[[(Z)-2-hexenoyl]oxy]oleana-12-ene-15α,16α,28-triol
  • ササンカサポニンI
  • Sasanquasaponin I
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