taurocholic acid

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Ligands
taurocholic acid

GtoPdb Ligand ID: 4547

Abbreviated name: TCA

Synonyms: taurocholate

Compound class: Metabolite

taurocholic acid is commercially available from our sponsors

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	8
Hydrogen bond donors	5
Rotatable bonds	8
Topological polar surface area	152.54
Molecular weight	515.29
XLogP	2.77
No. Lipinski's rules broken	0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)NCCS(=O)(=O)O)C)C)O)C
Isomeric SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C
InChI	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChI Key	WBWWGRHZICKQGZ-HZAMXZRMSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)