lithocholic acid

Ligand Id: 611
Ligand name lithocholic acid
Abbreviated name LCA

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 57.53
Molecular weight 376.3
XLogP 8.26
No. Lipinski's rules broken 1

Molecular properties generated using the CDK


Classification
Compound class Metabolite or derivative
IUPAC Name
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Synonyms
lithocholate
Database Links
BindingDB Ligand 50236238
CAS Registry No. 434-13-9 (source: Scifinder)
ChEBI CHEBI:16325
ChEMBL Ligand CHEMBL1478
Human Metabolome Database HMDB00761
NURSA Ligand 1009
PubChem CID 9903
RCSB PDB Ligand 4OA
Search Google for chemical match using the InChIKey SMEROWZSTRWXGI-HVATVPOCSA-N
Search Google for chemicals with the same backbone SMEROWZSTRWXGI
Wikipedia Lithocholic_acid