Chem
J-GLOBAL ID：200907069935564921   Nikkaji number：J91.793A

β-Phocaecholic acid

β-ホカエコール酸
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(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1
InChI key： SLDVWYDDPPFGHK-WEZRZJDESA-N
SMILES： C[C@H](C[C@@H](O)C(=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]3CC[C@]12C
Systematic name  (3)：
  • (23R)-3α,7α,23-トリヒドロキシ-5β-コラン-24-酸
  • (2R,4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-ジヒドロキシ-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]-2-ヒドロキシペンタン酸
  • (2R,4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-hydroxypentanoic acid
Other name (3)：
  • β-Phocaecholic acid
  • β-ホカエコール酸
  • (23R)-3α,7α,23-Trihydroxy-5β-cholan-24-oic acid
CAS registry number： 105369-89-9
KEGG COMPOUND： C17654
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