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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:53:44 UTC
Update Date2025-03-25 00:51:27 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02187022
Frequency0.5
Structure
Chemical FormulaC15H11F11O3
Molecular Mass448.0533
SMILESCC(C(=O)O)c1ccc(C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChI KeyMCMNWJCWMCJNHS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classphenylpropanoic acids
Subclass phenylpropanoic acids
Direct Parent phenylpropanoic acids
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • alkyl fluorides
  • aromatic alcohols
  • aromatic monoterpenoids
  • benzene and substituted derivatives
  • carbonyl compounds
  • carboxylic acids
  • fluorohydrins
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monocyclic monoterpenoids
  • organic oxides
  • organofluorides
  • secondary alcohols
    • Substituents
  • aromatic alcohol
  • monoterpenoid
  • monocyclic benzene moiety
  • carbonyl group
  • monocyclic monoterpenoid
  • carboxylic acid
  • p-cymene
  • fluorohydrin
  • carboxylic acid derivative
  • organohalogen compound
  • organic oxide
  • 2-phenylpropanoic-acid
  • alkyl halide
  • alcohol
  • halohydrin
  • alkyl fluoride
  • organofluoride
  • aromatic homomonocyclic compound
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • organooxygen compound
  • aromatic monoterpenoid