Chem
J-GLOBAL ID:200907042266641600   Nikkaji number:J14.831H

Allocholic acid

アロコール酸
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(4-7-21(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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI key: BHQCQFFYRZLCQQ-PGHAKIONSA-N
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name  (5):
  • 3α,7α,12α-トリヒドロキシ-5α-コラン-24-酸
  • (5α)-コール酸
  • 3α,7α,12α-トリヒドロキシ-5α-コラン酸
  • (4R)-4-[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-4,7,11-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,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Other name (7):
  • アロコール酸
  • Allocholic acid
  • 3α,7α,12α-Trihydroxy-5α-cholan-24-oic acid
  • allo-Cholic acid
  • allo-コール酸
Show all
CAS registry number: 2464-18-8
KEGG COMPOUND: C17737
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