Chem
J-GLOBAL ID：200907045279171504   Nikkaji number：J1.816.932K

Cholic acid α-D-glucopyranosyl ester

コール酸α-D-グルコピラノシル
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： C30H50O10
Molecular formula furigana： C30-H50-O10
Molecular weight： 570.720
InChI： InChI=1S/C30H50O10/c1-14(4-7-23(35)40-28-27(38)26(37)25(36)21(13-31)39-28)17-5-6-18-24-19(12-22(34)30(17,18)3)29(2)9-8-16(32)10-15(29)11-20(24)33/h14-22,24-28,31-34,36-38H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21-,22+,24+,25-,26+,27-,28-,29+,30-/m1/s1
InChI key： ACXJWSBMVQOROW-LCWGBVAMSA-N
SMILES： C[C@H](CCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name  (4)：
  • コール酸α-D-グルコピラノシル
  • 3α,7α,12α-トリヒドロキシ-5β-コラン-24-酸α-D-グルコピラノシル
  • (2R,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 (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-トリヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]ペンタノアート
  • (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (2)：
  • Cholic acid α-D-glucopyranosyl ester
  • 3α,7α,12α-Trihydroxy-5β-cholane-24-oic acid α-D-glucopyranosyl ester
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