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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:18:55 UTC
Update Date2025-03-21 18:35:52 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00107716
Frequency24.9
Structure
Chemical FormulaC10H14O5S
Molecular Mass246.0562
SMILESCc1ccc(C(C)C)c(OS(=O)(=O)O)c1O
InChI KeyBOFZJRWDGROMAE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classorganic sulfuric acids and derivatives
Subclass arylsulfates
Direct Parent phenylsulfates
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-4-unsubstituted benzenoids
  • aromatic monoterpenoids
  • cumenes
  • hydrocarbon derivatives
  • monocyclic monoterpenoids
  • organic oxides
  • organooxygen compounds
  • ortho cresols
  • phenoxy compounds
  • phenylpropanes
  • sulfuric acid monoesters
  • toluenes
    • Substituents
  • monoterpenoid
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • monocyclic monoterpenoid
  • p-cymene
  • phenylpropane
  • phenylsulfate
  • organic oxide
  • o-cresol
  • cumene
  • 1-hydroxy-4-unsubstituted benzenoid
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • toluene
  • organooxygen compound
  • aromatic monoterpenoid