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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:53:24 UTC
Update Date2025-03-25 00:51:20 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02186244
Frequency0.5
Structure
Chemical FormulaC18H18FNO3
Molecular Mass315.1271
SMILESNCCCC1(c2ccc(F)cc2)OCc2c(C(=O)O)cccc21
InChI KeyPVHHOWOAMLCYIG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass phenylbutylamines
Direct Parent phenylbutylamines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-carboxy-2-haloaromatic compounds
  • aryl fluorides
  • dialkyl ethers
  • fluorobenzenes
  • hydrocarbon derivatives
  • isocoumarans
  • monoalkylamines
  • monocarboxylic acids and derivatives
  • organic oxides
  • organofluorides
  • organonitrogen compounds
  • organopnictogen compounds
  • oxacyclic compounds
    • Substituents
  • aryl fluoride
  • ether
  • carboxylic acid
  • carboxylic acid derivative
  • organohalogen compound
  • dialkyl ether
  • fluorobenzene
  • organic oxide
  • phenylbutylamine
  • isocoumaran
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • 1-carboxy-2-haloaromatic compound
  • organoheterocyclic compound
  • organofluoride
  • aryl halide
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • hydrocarbon derivative
  • primary aliphatic amine
  • organic nitrogen compound
  • halobenzene
  • organooxygen compound