3-hydroxyoctanoic acid   

GtoPdb Ligand ID: 2933

Synonyms: 3-hydroxyoctanoate | 3-OH-octanoic acid
Comment: The (S)-enantiomer of 3-hydroxyoctanoic acid and is a β-oxidation intermediate
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
Classification
Compound class Metabolite or derivative
IUPAC Name
(3S)-3-hydroxyoctanoic acid
Synonyms
3-hydroxyoctanoate | 3-OH-octanoic acid
Database Links
CAS Registry No. 33796-86-0 (source: Scifinder)
ChEBI CHEBI:37100
GtoPdb PubChem SID 135651406
PubChem CID 11367166
RCSB PDB Ligand 3HO
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