Chem
J-GLOBAL ID：200907076195395507   Nikkaji number：J1.816.931B

Deoxycholic acid β-D-glucopyranosyl ester

デオキシコール酸β-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： C30H50O9
Molecular formula furigana： C30-H50-O9
Molecular weight： 554.721
InChI： InChI=1S/C30H50O9/c1-15(4-9-24(34)39-28-27(37)26(36)25(35)22(14-31)38-28)19-7-8-20-18-6-5-16-12-17(32)10-11-29(16,2)21(18)13-23(33)30(19,20)3/h15-23,25-28,31-33,35-37H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+,22-,23+,25-,26+,27-,28+,29+,30-/m1/s1
InChI key： LPVGHTWOGSYJGC-ZHWOKYFOSA-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]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name  (4)：
  • デオキシコール酸β-D-グルコピラノシル
  • 3α,12α-ジヒドロキシ-5β-コラン-24-酸β-D-グルコピラノシル
  • (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 (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-ジヒドロキシ-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
  • (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (2)：
  • Deoxycholic acid β-D-glucopyranosyl ester
  • 3α,12α-Dihydroxy-5β-cholane-24-oic acid β-D-glucopyranosyl ester
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