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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 09:46:30 UTC
Update Date2025-03-24 20:28:10 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID01457105
Frequency0.9
Structure
Chemical FormulaC6H7NO2
Molecular Mass125.0477
SMILESCC1=NCC(C(=O)O)=C1
InChI KeyJQOLXKWOZWWSTN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic nitrogen compounds
Classorganonitrogen compounds
Subclass imines
Direct Parent ketimines
Geometric Descriptor aliphatic heteromonocyclic compounds
Alternative Parents
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • ketimine
  • carbonyl group
  • carboxylic acid
  • azacycle
  • organic 1,3-dipolar compound
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • aliphatic heteromonocyclic compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organoheterocyclic compound
  • organooxygen compound