Structure Database (LMSD)
Common Name
3-Oxocholic acid
Systematic Name
3-oxo-7α,12α-dihydroxy-5β-cholan-24-oic Acid
Synonyms
- 3-Dehydrocholic acid
- 3-ketoCA
- 3-Ketocholic acid
LM ID
LMST04010443
Formula
Exact Mass
Calculate m/z
406.271926
Sum Composition
Status
Curated
3D model of 3-Oxocholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Biological Context
3-Oxocholic acid is a secondary bile acid and a metabolite of cholic acid in C. perfringens, a bacteria found in the intestines of mammals and in the environment.1,2 3-Oxocholic acid serum levels increase following ileal transposition surgery in rats.3
This information has been provided by Cayman Chemical
References
References
String Representations
InChiKey (Click to copy)
OEKUSRBIIZNLHZ-DJDNIQJZSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](O)C[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)O)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
412.99
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.23
Molar Refractivity
110.06
Admin
Created at
-
Updated at
28th Feb 2024