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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 11:15:01 UTC
Update Date2025-03-24 21:05:46 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID01670121
Frequency0.7
Structure
Chemical FormulaC7H10O2
Molecular Mass126.0681
SMILESC=C(C)C(=O)C(C)C=O
InChI KeyQHKYVTGYMMROSC-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
  • 1,3-dicarbonyl compounds
  • acryloyl compounds
  • alpha-branched alpha,beta-unsaturated ketones
  • 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
  • hydrocarbon derivative
  • acryloyl-group
  • 1,3-dicarbonyl compound
  • enone