deoxycholic acid   Click here for help

GtoPdb Ligand ID: 610

Abbreviated name: DCA
Synonyms: ATX-101 | deoxycholate
Approved drug PDB Ligand
deoxycholic acid is an approved drug (FDA (2015))
Compound class: Metabolite
Comment: Endogenous deoxycholic acid is a secondary bile acid produced by intestinal bacteria. Bile acids help the body absorb dietary fats from the gut.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 77.76
Molecular weight 392.29
XLogP 5.76
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=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)O)C)C)C
InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChI Key KXGVEGMKQFWNSR-LLQZFEROSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel