Chem
J-GLOBAL ID：200907050709420671   Nikkaji number：J468.265C

Methyl β-muricholate

β-ムリコール酸メチル
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： C25H42O5
Molecular formula furigana： C25-H42-O5
Molecular weight： 422.606
InChI： InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+,21+,22+,23-,24-,25-/m1/s1
InChI key： ZODJZVRYUQWYON-OPKNLNMWSA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Systematic name  (3)：
  • 3α,6β,7β-トリヒドロキシ-5β-コラン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bS,4R,5S,5aR,7R,9aR,9bS,11aR)-4,5,7-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
  • methyl (4R)-4-[(1R,3aS,3bS,4R,5S,5aR,7R,9aR,9bS,11aR)-4,5,7-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (3)：
  • β-ムリコール酸メチル
  • Methyl β-muricholate
  • 3α,6β,7β-Trihydroxy-5β-cholan-24-oic acid methyl ester
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