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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 03:17:52 UTC
Update Date2025-03-21 22:14:39 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00527353
Frequency3.2
Structure
Chemical FormulaC6H9NO
Molecular Mass111.0684
SMILESCC(C)=CCN=C=O
InChI KeyJYGJFWWPNASUDY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic nitrogen compounds
Classorganonitrogen compounds
Subclass isocyanates
Direct Parent isocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • organic oxides
  • organooxygen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • organic oxide
  • organic oxygen compound
  • isocyanate
  • organopnictogen compound
  • hydrocarbon derivative
  • organic 1,3-dipolar compound
  • organooxygen compound
  • propargyl-type 1,3-dipolar organic compound