Chem
J-GLOBAL ID：200907066176274132   Nikkaji number：J81.648E

7α,12α-Dihydroxy-3-oxochol-4-enoate

7α,12α-ジヒドロキシ-3-オキソコラ-4-エン酸
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： C24H36O5
Molecular formula furigana： C24-H36-O5
Molecular weight： 404.547
InChI： InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI key： ZZUMXQCSMJCDDC-DFQOQHGMSA-N
SMILES： C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name  (4)：
  • 7α,12α-ジヒドロキシ-3-オキソコラ-4-エン-24-酸
  • 3-オキソ-7α,12α-ジヒドロキシコラ-4-エン-24-酸
  • (4R)-4-[(1R,3aS,3bR,4R,9aR,9bS,11S,11aR)-4,11-ジヒドロキシ-9a,11a-ジメチル-7-オキソ-1H,2H,3H,3aH,3bH,4H,5H,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,4R,9aR,9bS,11S,11aR)-4,11-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Other name (4)：
  • 7α,12α-Dihydroxy-3-oxochol-4-en-24-oic acid
  • 3-Oxo-7α,12α-dihydroxychola-4-ene-24-oic acid
  • 7α,12α-Dihydroxy-3-oxochol-4-enoate
  • 7α,12α-ジヒドロキシ-3-オキソコラ-4-エン酸
CAS registry number： 13587-11-6
KEGG COMPOUND： C15568
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