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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:48:41 UTC
Update Date2025-03-25 00:49:36 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02175450
Frequency0.5
Structure
Chemical FormulaC14H20O4
Molecular Mass252.1362
SMILESCc1cc(C(C)(C)C)c(O)c(CCC(=O)O)c1O
InChI KeyIYSHTRPOMCOWQN-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
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • ortho cresols
  • para cresols
  • phenols
  • phenylpropanes
  • resorcinols
  • toluenes
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • carboxylic acid derivative
  • resorcinol
  • phenylpropane
  • aromatic homomonocyclic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • p-cresol
  • o-cresol
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • toluene
  • organooxygen compound