Cholic acid

CAS Registry Number®

81-25-4

CAS Name

Cholic acid

Molecular Formula

C24H40O5

Molecular Mass

408.57

Cite this Page

Cholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=10321-98-9 (retrieved 2024-11-21) (CAS RN: 81-25-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    198 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

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

InChIKey

InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N

SMILES

O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(O)=O)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H]

Canonical SMILES

O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α)-
  • Cholic acid
  • 5β-Cholanic acid, 3α,7α,12α-trihydroxy-
  • (3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic acid
  • Cholalin

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Deleted or Replaced CAS Registry Numbers

116-68-7, 10321-98-9, 134353-30-3, 728917-96-2, 732303-80-9, 882740-42-3, 889875-66-5, 904791-60-2, 2222145-69-7, 2599839-19-5

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