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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:09:26 UTC
Update Date2025-03-25 00:57:11 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02223198
Frequency0.5
Structure
Chemical FormulaC11H13NO3
Molecular Mass207.0895
SMILESNCC(=O)C(Cc1ccccc1)C(=O)O
InChI KeyPTHKXWXNSFKDEH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass phenylbutylamines
Direct Parent phenylbutylamines
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1,3-dicarbonyl compounds
  • beta-hydroxy ketones
  • beta-keto acids and derivatives
  • carboxylic acids
  • hydrocarbon derivatives
  • monoalkylamines
  • monocarboxylic acids and derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • phenylpropanoic acids
    • Substituents
  • beta-hydroxy ketone
  • carbonyl group
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • carboxylic acid derivative
  • beta-keto acid
  • ketone
  • aromatic homomonocyclic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • phenylbutylamine
  • organic oxygen compound
  • keto acid
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • primary aliphatic amine
  • organic nitrogen compound
  • 1,3-dicarbonyl compound
  • organooxygen compound