Chem
J-GLOBAL ID：200907045479942394   Nikkaji number：J880.437K

16α,21β,22α,23,28-Pentahydroxyolean-12-en-3β-yl β-D-glucopyranosiduronic acid

16α,21β,22α,23,28-ペンタヒドロキシオレアナ-12-エン-3β-イルβ-D-グルコピラノシドウロン酸
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： C36H58O12
Molecular formula furigana： C36-H58-O12
Molecular weight： 682.848
InChI： InChI=1S/C36H58O12/c1-31(2)13-18-17-7-8-20-32(3)11-10-22(47-30-25(42)23(40)24(41)26(48-30)29(45)46)33(4,15-37)19(32)9-12-34(20,5)35(17,6)14-21(39)36(18,16-38)28(44)27(31)43/h7,18-28,30,37-44H,8-16H2,1-6H3,(H,45,46)/t18-,19+,20+,21+,22-,23-,24-,25+,26-,27-,28-,30+,32-,33-,34+,35+,36-/m0/s1
InChI key： NXUZSZLFZAMZLC-RKCPYHTFSA-N
SMILES： CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • 16α,21β,22α,23,28-ペンタヒドロキシオレアナ-12-エン-3β-イルβ-D-グルコピラノシドウロン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-トリヒドロキシ-4,8a-ビス(ヒドロキシメチル)-4,6a,6b,11,11,14b-ヘキサメチル-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}-3,4,5-トリヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Other name (1)：
  • 16α,21β,22α,23,28-Pentahydroxyolean-12-en-3β-yl β-D-glucopyranosiduronic acid
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