Chem
J-GLOBAL ID：200907006714406602   Nikkaji number：J2.172.144A

3β-[(2-O-β-D-Galactopyranosyl-3-O-α-L-rhamnopyranosyl-β-D-glucopyranuronosyl)oxy]oleana-12-ene-16α,21β,22α,28-tetrol 21,22-bis[(2Z)-2-methyl-2-butenoate]

3β-[(2-O-β-D-ガラクトピラノシル-3-O-α-L-ラムノピラノシル-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,28-テトラオール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： C58H90O22
Molecular formula furigana： C58-H90-O22
Molecular weight： 1139.336
InChI： InChI=1S/C58H90O22/c1-13-25(3)48(71)79-45-46(80-49(72)26(4)14-2)58(24-60)29(21-53(45,6)7)28-15-16-32-55(10)19-18-34(54(8,9)31(55)17-20-56(32,11)57(28,12)22-33(58)61)75-52-44(78-51-40(67)38(65)36(63)30(23-59)74-51)42(41(68)43(77-52)47(69)70)76-50-39(66)37(64)35(62)27(5)73-50/h13-15,27,29-46,50-52,59-68H,16-24H2,1-12H3,(H,69,70)/b25-13-,26-14-/t27-,29-,30+,31-,32+,33+,34-,35-,36-,37+,38-,39+,40+,41-,42-,43-,44+,45-,46-,50-,51-,52+,55-,56+,57+,58-/m0/s1
InChI key： FESOGIOEJQIMMJ-JPXRNQSASA-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](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@@]34C)[C@@H]2CC1(C)C
Systematic name  (3)：
  • 3β-[(2-O-β-D-ガラクトピラノシル-3-O-α-L-ラムノピラノシル-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,28-テトラオール21,22-ビス[(2Z)-2-メチル-2-ブテノアート]
  • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-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-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}-3-ヒドロキシ-5-{[(2S,3R,4S,5R,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}-4-{[(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-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (1)：
  • 3β-[(2-O-β-D-Galactopyranosyl-3-O-α-L-rhamnopyranosyl-β-D-glucopyranuronosyl)oxy]oleana-12-ene-16α,21β,22α,28-tetrol 21,22-bis[(2Z)-2-methyl-2-butenoate]
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