4-hydroxynonenal   Click here for help

GtoPdb Ligand ID: 6274

Abbreviated name: 4-HNE
Synonyms: 4-hydroxy-2-nonenal | HNE
Comment: 4-Hydroxynonenal is an α,β-unsaturated hydroxyalkenal that is produced by lipid peroxidation in cells, particularly by cells that are under stress.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 37.3
Molecular weight 156.12
XLogP 2.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC=O)O
Isomeric SMILES CCCCCC(/C=C/C=O)O
InChI InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+
InChI Key JVJFIQYAHPMBBX-FNORWQNLSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
4-hydroxynon-2-enal
Synonyms Click here for help
4-hydroxy-2-nonenal | HNE
Database Links Click here for help
CAS Registry No. 75899-68-2 (source: SciFinder)
ChEMBL Ligand CHEMBL454280
GtoPdb PubChem SID 178102894
PubChem CID 5283344
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Wikipedia 4-hydroxynonenal