3-hydroxyoctanoic acid   Click here for help

GtoPdb Ligand ID: 2933

Synonyms: 3-hydroxyoctanoate | 3-OH-octanoic acid
PDB Ligand
Compound class: Metabolite
Comment: The (S)-enantiomer of 3-hydroxyoctanoic acid and is a β-oxidation intermediate
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 57.53
Molecular weight 160.11
XLogP 1.57
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
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Canonical SMILES CCCCCC(CC(=O)O)O
Isomeric SMILES CCCCC[C@@H](CC(=O)O)O
InChI InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChI Key NDPLAKGOSZHTPH-ZETCQYMHSA-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/)

Natural/Endogenous Targets
Target
HCA3 receptor
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
HCA3 receptor Ligand is endogenous in the given species Hs Agonist Full agonist 5.1 pEC50 - 1
pEC50 5.1 (EC50 8x10-6 M) [1]