Chem
J-GLOBAL ID:200907039065879305   Nikkaji number:J2.172.151D

3β-[(2-O-β-D-Glucopyranosyl-3-O-α-L-arabinofuranosyl-β-D-glucopyranuronosyl)oxy]oleana-12-ene-16α,21β,22α,24,28-pentol 21,22-bis[(2Z)-2-methyl-2-butenoate]

3β-[(2-O-β-D-グルコピラノシル-3-O-α-L-アラビノフラノシル-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21,22-ビス[(2Z)-2-メチル-2-ブテノアート]
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: C57H88O23
Molecular formula furigana: C57-H88-O23
Molecular weight: 1141.308
InChI: InChI=1S/C57H88O23/c1-11-25(3)47(71)79-44-45(80-48(72)26(4)12-2)57(24-61)28(19-52(44,5)6)27-13-14-32-53(7)17-16-34(54(8,23-60)31(53)15-18-55(32,9)56(27,10)20-33(57)62)75-51-43(78-50-39(67)37(65)35(63)29(21-58)73-50)41(40(68)42(77-51)46(69)70)76-49-38(66)36(64)30(22-59)74-49/h11-13,28-45,49-51,58-68H,14-24H2,1-10H3,(H,69,70)/b25-11-,26-12-/t28-,29+,30-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,49-,50-,51+,53-,54+,55+,56+,57-/m0/s1
InChI key: GFNXJYIZHWPOMA-ZSECNADVSA-N
SMILES: C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)/C(=C\C)/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](O[C@@H]7O[C@@H](CO)[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)(CO)[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-O-α-L-アラビノフラノシル-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21,22-ビス[(2Z)-2-メチル-2-ブテノアート]
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-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-9,10-ビス({[(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,4R,5S)-3,4-ジヒドロキシ-5-(ヒドロキシメチル)オキソラン-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,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(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,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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 (1):
  • 3β-[(2-O-β-D-Glucopyranosyl-3-O-α-L-arabinofuranosyl-β-D-glucopyranuronosyl)oxy]oleana-12-ene-16α,21β,22α,24,28-pentol 21,22-bis[(2Z)-2-methyl-2-butenoate]
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