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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:10:28 UTC
Update Date2025-03-25 00:57:32 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02225455
Frequency0.5
Structure
Chemical FormulaC13H16O3
Molecular Mass220.1099
SMILESCC(=O)c1cc(C(C)(C)C)ccc1C(=O)O
InChI KeyRMDOIWMSBBXLIK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent alkyl-phenylketones
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-carboxy-2-haloaromatic compounds
  • acetophenones
  • aryl alkyl ketones
  • benzoic acids
  • benzoyl derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organooxygen compounds
  • phenylpropanes
    • Substituents
  • monocyclic benzene moiety
  • carboxylic acid
  • aryl alkyl ketone
  • benzoyl
  • benzoic acid or derivatives
  • carboxylic acid derivative
  • phenylpropane
  • aromatic homomonocyclic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • acetophenone
  • hydrocarbon derivative
  • benzenoid
  • 1-carboxy-2-haloaromatic compound
  • benzoic acid
  • alkyl-phenylketone