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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:18:19 UTC
Update Date2025-03-21 18:35:34 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00106209
Frequency25.4
Structure
Chemical FormulaC11H11IO7S
Molecular Mass413.927
SMILESO=C1CCC(Cc2cc(O)c(OS(=O)(=O)O)c(I)c2)O1
InChI KeyDOIIVSWMWNERME-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classorganic sulfuric acids and derivatives
Subclass arylsulfates
Direct Parent phenylsulfates
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • aryl iodides
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • halophenols
  • hydrocarbon derivatives
  • iodobenzenes
  • m-iodophenols
  • monocarboxylic acids and derivatives
  • organic oxides
  • organoiodides
  • oxacyclic compounds
  • phenoxy compounds
  • sulfuric acid monoesters
  • tetrahydrofurans
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • aromatic heteromonocyclic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • carboxylic acid derivative
  • organohalogen compound
  • iodobenzene
  • organoiodide
  • lactone
  • phenylsulfate
  • organic oxide
  • organoheterocyclic compound
  • 3-halophenol
  • tetrahydrofuran
  • 1-hydroxy-4-unsubstituted benzenoid
  • gamma butyrolactone
  • aryl halide
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • aryl iodide
  • halobenzene
  • phenoxy compound
  • sulfuric acid ester
  • 3-iodophenol
  • organooxygen compound