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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:47:21 UTC
Update Date2025-03-21 18:01:18 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00032166
Frequency113.8
Structure
Chemical FormulaC13H16O5
Molecular Mass252.0998
SMILESCOC(=O)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1
InChI KeyRCIWGJCPPZFPPU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass benzoic acids and derivatives
Direct Parent m-phthalate esters
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-carboxy-2-haloaromatic compounds
  • benzoic acids
  • benzoyl derivatives
  • dicarboxylic acids and derivatives
  • hydrocarbon derivatives
  • m-phthalic acid and derivatives
  • methyl esters
  • organic oxides
  • organooxygen compounds
  • phenols
  • phenylpropanes
  • salicylic acids
  • vinylogous acids
  • p-hydroxybenzoic acid alkyl esters
    • Substituents
  • carboxylic acid
  • p-hydroxybenzoic acid ester
  • benzoyl
  • benzoate ester
  • salicylic acid
  • carboxylic acid derivative
  • phenylpropane
  • organic oxide
  • methyl ester
  • meta_phthalic_acid
  • 1-carboxy-2-haloaromatic compound
  • benzoic acid
  • meta-phthalic acid ester
  • p-hydroxybenzoic acid alkyl ester
  • hydroxybenzoic acid
  • aromatic homomonocyclic compound
  • vinylogous acid
  • organic oxygen compound
  • salicylic acid or derivatives
  • carboxylic acid ester
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • organooxygen compound