β-D-hydroxybutyric acid   Click here for help

GtoPdb Ligand ID: 1593

Synonyms: (R)-3-hydroxybutanoate | 3-hydroxybutyrate
PDB Ligand
Compound class: Synthetic organic
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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 2
Topological polar surface area 57.53
Molecular weight 104.05
XLogP -0.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(=O)O)O
Isomeric SMILES C[C@H](CC(=O)O)O
InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
InChI Key WHBMMWSBFZVSSR-GSVOUGTGSA-N
Natural/Endogenous Targets
Target
HCA2 receptor
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
Monocarboxylate transporter 1
SMCT1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
HCA2 receptor Ligand is endogenous in the given species Mm Agonist Full agonist 3.5 pEC50 - 1
pEC50 3.5 [1]
HCA2 receptor Ligand is endogenous in the given species Hs Agonist Full agonist 3.1 pEC50 - 1
pEC50 3.1 [1]
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference