4-hydroxynonenal   Click here for help

GtoPdb Ligand ID: 6274

Abbreviated name: 4-HNE
Synonyms: 4-hydroxy-2-nonenal | HNE
Compound class: Metabolite
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

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(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

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/)

Classification Click here for help
Compound class Metabolite
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
LIPID MAPS LMFA06000051
PubChem CID 5283344
Search Google for chemical match using the InChIKey JVJFIQYAHPMBBX-FNORWQNLSA-N
Search Google for chemicals with the same backbone JVJFIQYAHPMBBX
UniChem Compound Search for chemical match using the InChIKey JVJFIQYAHPMBBX-FNORWQNLSA-N
UniChem Connectivity Search for chemical match using the InChIKey JVJFIQYAHPMBBX-FNORWQNLSA-N
Wikipedia 4-hydroxynonenal

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MedChemExpress
4-Hydroxynonenal (links to external site)
Cat. No. HY-113466