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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:50:56 UTC
Update Date2025-03-25 00:50:23 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02180646
Frequency0.5
Structure
Chemical FormulaC13H16O5
Molecular Mass252.0998
SMILESCc1c(C(C)C(=O)O)ccc(O)c1CCC(=O)O
InChI KeyKZBLLZQLWNCTLD-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
  • carbonyl compounds
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • hydrocarbon derivatives
  • meta cresols
  • organic oxides
  • toluenes
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • m-cresol
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • carboxylic acid derivative
  • aromatic homomonocyclic compound
  • organic oxide
  • organic oxygen compound
  • 2-phenylpropanoic-acid
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • toluene
  • organooxygen compound