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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:25:06 UTC
Update Date2025-03-21 18:38:47 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00122621
Frequency21.1
Structure
Chemical FormulaC11H13IO7S
Molecular Mass415.9427
SMILESO=C(CCC(O)Cc1ccc(O)c(I)c1)OS(=O)(=O)O
InChI KeySXTWDNOUCDNTPH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenols
Subclass halophenols
Direct Parent halophenols
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • aryl iodides
  • carbonyl compounds
  • hydrocarbon derivatives
  • iodobenzenes
  • monocarboxylic acids and derivatives
  • o-iodophenols
  • organic oxides
  • organoiodides
  • secondary alcohols
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • 1-hydroxy-2-unsubstituted benzenoid
  • carboxylic acid derivative
  • organohalogen compound
  • iodobenzene
  • organoiodide
  • organic oxide
  • alcohol
  • organic sulfuric acid or derivatives
  • 2-iodophenol
  • aryl halide
  • aromatic homomonocyclic compound
  • 2-halophenol
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • secondary alcohol
  • hydrocarbon derivative
  • aryl iodide
  • halobenzene
  • sulfuric acid ester
  • organooxygen compound