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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:05:21 UTC
Update Date2025-03-21 18:28:58 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00074973
Frequency39.5
Structure
Chemical FormulaC9H9BrO3
Molecular Mass243.9735
SMILESO=C(O)CCc1ccc(O)c(Br)c1
InChI KeyXNAOWXULVKRRJW-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
  • 1-hydroxy-2-unsubstituted benzenoids
  • aryl bromides
  • bromobenzenes
  • carbonyl compounds
  • carboxylic acids
  • halophenols
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • o-bromophenols
  • organic oxides
  • organobromides
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • bromobenzene
  • carboxylic acid derivative
  • organohalogen compound
  • aryl halide
  • aromatic homomonocyclic compound
  • 2-halophenol
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • organobromide
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • halobenzene
  • aryl bromide
  • 2-bromophenol
  • organooxygen compound