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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:08:03 UTC
Update Date2025-03-25 00:56:40 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02219973
Frequency0.5
Structure
Chemical FormulaC13H18O6S
Molecular Mass302.0824
SMILESCc1cc(OS(=O)(=O)O)c(C(C)C)cc1CCC(=O)O
InChI KeyAMZGOECXAWBDGW-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
  • toluenes
    • 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
  • toluene
  • organooxygen compound
  • aromatic monoterpenoid