Chem
J-GLOBAL ID：200907069177502537   Nikkaji number：J745.619K

12α-Hydroxy-3-oxochola-4,6-dienoate

3-ケト-Δ4,6-デオキシコール酸
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： C24H34O4
Molecular formula furigana： C24-H34-O4
Molecular weight： 386.532
InChI： InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChI key： DJVAMCYXFUWMLS-QUPGBHKMSA-N
SMILES： C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name  (3)：
  • 12α-ヒドロキシ-3-オキソコラ-4,6-ジエン-24-酸
  • (4R)-4-[(1R,3aS,3bR,9aR,9bS,11S,11aR)-11-ヒドロキシ-9a,11a-ジメチル-7-オキソ-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]ペンタン酸
  • (4R)-4-[(1R,3aS,3bR,9aR,9bS,11S,11aR)-11-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Other name (4)：
  • 12α-Hydroxy-3-oxochola-4,6-dien-24-oic acid
  • 3-ケト-Δ4,6-デオキシコール酸
  • 12α-Hydroxy-3-oxochola-4,6-dienoate
  • 12α-ヒドロキシ-3-オキソコラ-4,6-ジエン酸
KEGG COMPOUND： C15569
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