Chem
J-GLOBAL ID：200907057926130570   Nikkaji number：J1.816.929K

Lithocholic acid β-D-glucopyranosyl ester

リトコール酸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： C30H50O8
Molecular formula furigana： C30-H50-O8
Molecular weight： 538.722
InChI： InChI=1S/C30H50O8/c1-16(4-9-24(33)38-28-27(36)26(35)25(34)23(15-31)37-28)20-7-8-21-19-6-5-17-14-18(32)10-12-29(17,2)22(19)11-13-30(20,21)3/h16-23,25-28,31-32,34-36H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23-,25-,26+,27-,28+,29+,30-/m1/s1
InChI key： JLUSMXJWNAWWKH-HESIPBSRSA-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]3CC[C@]12C
Systematic name  (4)：
  • リトコール酸β-D-グルコピラノシル
  • 3α-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,11aR)-7-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,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (2)：
  • Lithocholic acid β-D-glucopyranosyl ester
  • 3α-Hydroxy-5β-cholane-24-oic acid β-D-glucopyranosyl ester
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