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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:07:14 UTC
Update Date2025-03-25 00:56:23 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02218060
Frequency0.5
Structure
Chemical FormulaC16H18O5S
Molecular Mass322.0875
SMILESCc1ccc(C(C)C)c(Oc2ccccc2OS(=O)(=O)O)c1
InChI KeyPXQXIEHZJSUSEL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass diphenylethers
Direct Parent diphenylethers
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • aromatic monoterpenoids
  • cumenes
  • diarylethers
  • hydrocarbon derivatives
  • monocyclic monoterpenoids
  • organic oxides
  • phenol ethers
  • phenoxy compounds
  • phenylpropanes
  • phenylsulfates
  • sulfuric acid monoesters
  • toluenes
    • Substituents
  • diaryl ether
  • monoterpenoid
  • phenol ether
  • sulfuric acid monoester
  • monocyclic monoterpenoid
  • ether
  • p-cymene
  • phenylpropane
  • phenylsulfate
  • organic oxide
  • cumene
  • arylsulfate
  • organic sulfuric acid or derivatives
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • sulfate-ester
  • hydrocarbon derivative
  • phenoxy compound
  • sulfuric acid ester
  • toluene
  • diphenylether
  • organooxygen compound
  • aromatic monoterpenoid