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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:40:48 UTC
Update Date2025-03-21 17:58:51 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00017105
Frequency247.6
Structure
Chemical FormulaC7H7NO6S
Molecular Mass232.9994
SMILESO=CNc1ccc(OS(=O)(=O)O)cc1O
InChI KeyMTJOLLAEPKEMAZ-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-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • anilides
  • carbonyl compounds
  • carboxylic acids and derivatives
  • hydrocarbon derivatives
  • n-arylamides
  • organic oxides
  • organopnictogen compounds
  • phenoxy compounds
  • secondary carboxylic acid amides
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • 1-hydroxy-2-unsubstituted benzenoid
  • n-arylamide
  • carboxylic acid derivative
  • phenylsulfate
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • carboxamide group
  • aromatic homomonocyclic compound
  • anilide
  • secondary carboxylic acid amide
  • organic oxygen compound
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound