Chem
J-GLOBAL ID：200907071112129329   Nikkaji number：J2.172.150F

3β-[(2-O-β-D-Xylopyranosyl-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-キシロピラノシル-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： C56H86O22
Molecular formula furigana： C56-H86-O22
Molecular weight： 1111.282
InChI： InChI=1S/C56H86O22/c1-11-25(3)46(69)77-43-44(78-47(70)26(4)12-2)56(24-59)28(19-51(43,5)6)27-13-14-32-52(7)17-16-34(53(8,23-58)31(52)15-18-54(32,9)55(27,10)20-33(56)61)73-50-42(76-48-37(64)35(62)29(60)22-71-48)40(39(66)41(75-50)45(67)68)74-49-38(65)36(63)30(21-57)72-49/h11-13,28-44,48-50,57-66H,14-24H2,1-10H3,(H,67,68)/b25-11-,26-12-/t28-,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,48-,49-,50+,52-,53+,54+,55+,56-/m0/s1
InChI key： HKTMTNRVBOYNSN-GEEGSMAASA-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]6OC[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-キシロピラノシル-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,5R)-3,4,5-トリヒドロキシオキサン-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,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (1)：
  • 3β-[(2-O-β-D-Xylopyranosyl-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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