Chem
J-GLOBAL ID：201207047675926753   Nikkaji number：J3.102.674A

Sanchakasaponin E

サンチャカサポニンE
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： C61H96O27
Molecular formula furigana： C61-H96-O27
Molecular weight： 1261.412
InChI： InChI=1S/C61H96O27/c1-12-24(2)51(78)87-47-48(81-26(4)65)60(23-64)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)66)84-54-49(88-53-42(74)39(71)36(68)30(22-63)83-53)61(79,45(75)44(86-54)50(76)77)46-43(40(72)37(69)29(21-62)82-46)85-52-41(73)38(70)35(67)25(3)80-52/h12-13,25,28-49,52-54,62-64,66-75,79H,14-23H2,1-11H3,(H,76,77)/b24-12-/t25-,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48-,49-,52-,53-,54+,57-,58+,59+,60-,61+/m0/s1
InChI key： GPMXOFDDTMFLBJ-YHZYCHFBSA-N
SMILES： C/C=C(/C)\C(=O)O[C@@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@](O)([C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
Systematic name  (3)：
  • 3β-[2-O-(β-D-グルコピラノシル)-3-[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]-21α-(アンゲロイルオキシ)-22α-アセトキシオレアナン-12-エン-16α,28-ジオール
  • (2R,2'S,3R,3'R,4S,4'R,5R,5'R,6R,6'R)-6'-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10S,12aS,14aR,14bR)-9-(アセチルオキシ)-8-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-10-{[(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}-3',4,4',5-テトラヒドロキシ-6-(ヒドロキシメチル)-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}-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}-[2,4'-ビオキサン]-2'-カルボン酸
  • (2R,2'S,3R,3'R,4S,4'R,5R,5'R,6R,6'R)-6'-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10S,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(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}-3',4,4',5-tetrahydroxy-6-(hydroxymethyl)-5'-{[(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}-[2,4'-bioxane]-2'-carboxylic acid
Other name (3)：
  • 3β-[2-O-(β-D-Glucopyranosyl)-3-[2-O-(α-L-rhamnopyranosyl)-β-D-galactopyranosyl]-β-D-glucopyranuronosyloxy]-21α-(angeloyloxy)-22α-acetoxyoleanane-12-ene-16α,28-diol
  • サンチャカサポニンE
  • Sanchakasaponin E
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