4-aminobutanal   Click here for help

GtoPdb Ligand ID: 6606

Compound class: Metabolite
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 43.09
Molecular weight 87.07
XLogP -0.25
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 NCCCC=O
Isomeric SMILES NCCCC=O
InChI InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
InChI Key DZQLQEYLEYWJIB-UHFFFAOYSA-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/)

Enzymes Catalysing Reactions with this Compound as a Substrate or Product
Enzyme EC number Reaction Reference
aldehyde dehydrogenase 9 family member A1