Structure Database (LMSD)
Common Name
Isolithocholic acid
Systematic Name
3β-Hydroxy-5β-cholan-24-oic Acid
Synonyms
- Isolithocholate
- iso-LCA
LM ID
LMST04010004
Formula
Exact Mass
Calculate m/z
376.297745
Sum Composition
Status
Active
3D model of Isolithocholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SMEROWZSTRWXGI-WFVDQZAMSA-N
InChi (Click to copy)
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Clostridium
(#1485)
Clostridia
(#186801)
The metabolism of lithocholic acid and lithocholic acid-3-alpha-sulfate by human fecal bacteria.,
Lipids, 1982
Lipids, 1982
Pubmed ID:
7121208
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0004
PubChem CID
SwissLipids ID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
398.05
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
5.79
Molar Refractivity
107.77
Admin
Created at
-
Updated at
1st Mar 2024