glycodeoxycholic acid

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Ligands
glycodeoxycholic acid

GtoPdb Ligand ID: 4714

Abbreviated name: GDCA

Synonyms: glycodeoxycholate

Compound class: Metabolite

glycodeoxycholic acid is commercially available from our sponsors

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	6
Hydrogen bond donors	4
Rotatable bonds	7
Topological polar surface area	106.86
Molecular weight	449.31
XLogP	4.93
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)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)NCC(=O)O)C)C)C
Isomeric SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)C
InChI	InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChI Key	WVULKSPCQVQLCU-BUXLTGKBSA-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/)