Chem
J-GLOBAL ID:200907070229254241   Nikkaji number:J764.384E

Escin IIa

エシンIIa
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: C55H86O23
Molecular formula furigana: C55-H86-O23
Molecular weight: 1115.270
InChI: InChI=1S/C55H86O23/c1-11-23(2)46(70)78-43-44(72-25(4)59)55(22-58)27(18-50(43,5)6)26-12-13-30-51(7)16-15-32(52(8,21-57)29(51)14-17-53(30,9)54(26,10)19-31(55)60)74-49-41(76-47-37(65)35(63)33(61)24(3)71-47)39(67)40(42(77-49)45(68)69)75-48-38(66)36(64)34(62)28(20-56)73-48/h11-12,24,27-44,47-49,56-58,60-67H,13-22H2,1-10H3,(H,68,69)/b23-11+/t24-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1
InChI key: NCKTVXJXQQDGPD-BPRCQRBWSA-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@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
Systematic name  (3):
  • 3β-[2-O-(6-デオキシ-β-D-グルコピラノシル)-4-O-β-D-グルコピラノシル-β-D-グルコピラヌロノシルオキシ]オレアナ-12-エン-16α,21β,22α,24,28-ペンタオール21-[(E)-2-メチル-2-ブテノアート]22-アセタート
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(アセチルオキシ)-8-ヒドロキシ-4,8a-ビス(ヒドロキシメチル)-4,6a,6b,11,11,14b-ヘキサメチル-10-{[(2E)-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-ヒドロキシ-3-{[(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}-5-{[(2S,3R,4S,5S,6R)-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-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (3):
  • エシンIIa
  • Escin IIa
  • 3β-[2-O-(6-Deoxy-β-D-glucopyranosyl)-4-O-β-D-glucopyranosyl-β-D-glucopyranuronosyloxy]olean-12-ene-16α,21β,22α,24,28-pentol 21-[(E)-2-methyl-2-butenoate]22-acetate
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