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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:25:55 UTC
Update Date2025-03-21 18:39:11 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00124456
Frequency20.7
Structure
Chemical FormulaC12H13NO3
Molecular Mass219.0895
SMILESCCOC(=O)CC1C(O)=Nc2ccccc21
InChI KeyFKECAHDYNXXONJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classindoles and derivatives
Subclass indoles
Direct Parent 3-alkylindoles
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • azacyclic compounds
  • benzenoids
  • carbonyl compounds
  • carboxylic acid esters
  • cyclic carboximidic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • carbonyl group
  • azacycle
  • 3-alkylindole
  • organic 1,3-dipolar compound
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • aromatic heteropolycyclic compound
  • carboxylic acid ester
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • cyclic carboximidic acid
  • organooxygen compound