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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 06:03:16 UTC
Update Date2025-03-24 16:38:04 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00922214
Frequency1.6
Structure
Chemical FormulaC6H9NO2
Molecular Mass127.0633
SMILESCC(=O)CCCN=C=O
InChI KeyCBBLOFYSEBTTRL-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
  • ketones
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • carbonyl group
  • isocyanate
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • ketone
  • organic oxide
  • organic oxygen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organooxygen compound