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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 05:02:15 UTC
Update Date2025-03-24 14:10:03 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00775830
Frequency1.9
Structure
Chemical FormulaC6H8O2
Molecular Mass112.0524
SMILESC=C(C)C(=O)CC=O
InChI KeyPNEGCTVOYBXPAN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent beta ketoaldehydes
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • acryloyl compounds
  • alpha-branched alpha,beta-unsaturated ketones
  • alpha-hydrogen aldehydes
  • enones
  • hydrocarbon derivatives
  • ketones
  • organic oxides
    • Substituents
  • alpha-branched alpha,beta-unsaturated-ketone
  • aliphatic acyclic compound
  • beta-ketoaldehyde
  • alpha,beta-unsaturated ketone
  • ketone
  • organic oxide
  • alpha-hydrogen aldehyde
  • hydrocarbon derivative
  • acryloyl-group
  • enone