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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:24:21 UTC
Update Date2025-03-21 18:38:25 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00120802
Frequency21.5
Structure
Chemical FormulaC4H5NO3
Molecular Mass115.0269
SMILESO=C=NCCC(=O)O
InChI KeyIRCWYSYTEDBYNA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic nitrogen compounds
Classorganonitrogen compounds
Subclass isocyanates
Direct Parent isocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • carbonyl group
  • carboxylic acid
  • isocyanate
  • organic 1,3-dipolar compound
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organooxygen compound