glycoursodeoxycholic acid

GtoPdb is requesting financial support from commercial users. Please see our sustainability page for more information.

Home
Ligands
glycoursodeoxycholic acid

GtoPdb Ligand ID: 4715

Abbreviated name: GUDCA

Synonyms: glycoursodeoxycholate

Compound class: Metabolite

glycoursodeoxycholic 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	5.35
No. Lipinski's rules broken	1

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(C1C2CCC2(C1CCC2C(CCC(=O)NCC(=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]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)O)C
InChI	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChI Key	GHCZAUBVMUEKKP-XROMFQGDSA-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/)