12-Ketolithocholic acid
CAS Registry Number®
5130-29-0
CAS Name
12-Ketolithocholic acidMolecular Formula
C24H38O4Molecular Mass
390.56Cite this Page
12-Ketolithocholic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=5130-29-0 (retrieved ) (CAS RN: 5130-29-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
165-167 °C
Source(s)
Other Names and Identifiers
InChI
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1
InChIKey
InChIKey=CVNYHSDFZXHMMJ-VPUMZWJWSA-N
SMILES
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](O)CC4)[H])(CC1=O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H]
Canonical SMILES
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C
Other Names for this Substance
- Cholan-24-oic acid, 3-hydroxy-12-oxo-, (3α,5β)-
- 5β-Cholan-24-oic acid, 3α-hydroxy-12-oxo-
- 5β-Cholanic acid, 3α-hydroxy-12-oxo-
- (3α,5β)-3-Hydroxy-12-oxocholan-24-oic acid
- 12-Ketolithocholic acid
Deleted or Replaced CAS Registry Numbers
83830-81-3
