Structure Database (LMSD)
Common Name
Isocholic acid
Systematic Name
3β,7α,12α-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
- 3beta-Epicholic Acid
- beta-CA
LM ID
LMST04010086
Formula
Exact Mass
Calculate m/z
408.287575
Sum Composition
Status
Curated
3D model of Isocholic 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
3β-Cholic acid is a bile acid and derivative of cholic acid that has been found in human feces.1
This information has been provided by Cayman Chemical
References
1. Eneroth, P., Gordon, B., and Sjövall, J. Characterization of trisubstituted cholanoic acids in human feces. J. Lipid Res. 7(4), 524-530 (1966).
References
String Representations
InChiKey (Click to copy)
BHQCQFFYRZLCQQ-UXWVVXDJSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@@H](O)C1
Other Databases
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0086
PubChem CID
SwissLipids ID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
415.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.31
Molar Refractivity
111.57
Admin
Created at
-
Updated at
1st Mar 2024