Chem
J-GLOBAL ID：200907075502535560   Nikkaji number：J2.349.633J

Cygnocholic acid

シグノコール酸
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： C24H40O5
Molecular formula furigana： C24-H40-O5
Molecular weight： 408.579
InChI： InChI=1S/C24H40O5/c1-13(4-5-20(28)29)17-12-19(27)22-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17-,18-,19+,21+,22+,23+,24-/m1/s1
InChI key： KAOKDEFHEADBNL-BLLLHDCFSA-N
SMILES： C[C@H](CCC(=O)O)[C@H]1C[C@H](O)[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Systematic name  (3)：
  • 3α,7α,15α-トリヒドロキシ-5β-コラン-24-酸
  • (4R)-4-[(1R,3S,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-3,4,7-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]ペンタン酸
  • (4R)-4-[(1R,3S,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-3,4,7-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Other name (3)：
  • 3α,7α,15α-Trihydroxy-5β-cholane-24-oic acid
  • シグノコール酸
  • Cygnocholic acid
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