taurolithocholic acid-3-sulphate   Click here for help

GtoPdb Ligand ID: 4548

Synonyms: lithocholic acid taurine conjugate | lithocholyltaurine | taurolithocholate | taurolithocholic acid (TLCA)
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)NCCS(=O)(=O)O)C)C)C
Isomeric SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)C
InChI InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChI Key QBYUNVOYXHFVKC-GBURMNQMSA-N
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Compound class Metabolite or derivative
IUPAC Name Click here for help
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 Click here for help
lithocholic acid taurine conjugate | lithocholyltaurine | taurolithocholate | taurolithocholic acid (TLCA)
Database Links Click here for help
CAS Registry No. 516-90-5 (source: Scifinder)
ChEBI CHEBI:36259
ChEMBL Ligand CHEMBL408701
GtoPdb PubChem SID 178101269
PubChem CID 439763
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Wikipedia Taurolithocholic_acid