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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:31:01 UTC
Update Date2025-03-21 18:41:50 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00136383
Frequency18.4
Structure
Chemical FormulaC12H16O6S
Molecular Mass288.0668
SMILESCC(C)c1ccc(CCC(=O)O)cc1OS(=O)(=O)O
InChI KeyPGTZXQJMNOZLHC-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
  • aromatic monoterpenoids
  • carbonyl compounds
  • carboxylic acids
  • cumenes
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monocyclic monoterpenoids
  • organic oxides
  • phenoxy compounds
  • phenylpropanes
  • phenylsulfates
  • sulfuric acid monoesters
    • Substituents
  • monoterpenoid
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • monocyclic monoterpenoid
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • p-cymene
  • carboxylic acid derivative
  • phenylpropane
  • phenylsulfate
  • organic oxide
  • cumene
  • arylsulfate
  • organic sulfuric acid or derivatives
  • aromatic homomonocyclic compound
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound
  • aromatic monoterpenoid