taurolithocholic acid-3-sulphate

Ligand id: 4548

Name: taurolithocholic acid-3-sulphate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 112.08
Molecular weight 483.3
XLogP 6.94
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
IUPAC Name
2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
Synonyms
lithocholic acid taurine conjugate | lithocholyltaurine | taurolithocholate | taurolithocholic acid (TLCA)
Database Links
CAS Registry No. 516-90-5 (source: Scifinder)
ChEBI CHEBI:36259
ChEMBL Ligand CHEMBL408701
PubChem CID 439763
Search Google for chemical match using the InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-N
Search Google for chemicals with the same backbone QBYUNVOYXHFVKC
Search UniChem for chemical match using the InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-N
Search UniChem for chemicals with the same backbone QBYUNVOYXHFVKC
Wikipedia Taurolithocholic_acid