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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:42:15 UTC
Update Date2025-03-21 18:48:54 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00162718
Frequency14.6
Structure
Chemical FormulaC4H7NO
Molecular Mass85.0528
SMILESCCCN=C=O
InChI KeyOQURWGJAWSLGQG-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