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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 11:19:47 UTC
Update Date2025-03-24 21:07:49 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID01681661
Frequency0.7
Structure
Chemical FormulaC7H12O2
Molecular Mass128.0837
SMILESCCC(=CCO)C(C)=O
InChI KeyORQITCNQSBXPBY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent alpha-branched alpha,beta-unsaturated ketones
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • acryloyl compounds
  • enones
  • hydrocarbon derivatives
  • ketones
  • organic oxides
  • primary alcohols
    • Substituents
  • alcohol
  • alpha-branched alpha,beta-unsaturated-ketone
  • aliphatic acyclic compound
  • ketone
  • organic oxide
  • hydrocarbon derivative
  • acryloyl-group
  • primary alcohol
  • enone