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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:02:46 UTC
Update Date2025-03-25 00:54:37 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02207563
Frequency0.5
Structure
Chemical FormulaC17H18O8S
Molecular Mass382.0722
SMILESO=C(CC(O)CCc1ccc(OS(=O)(=O)O)cc1)c1ccc(O)cc1O
InChI KeyXMZMPWLGOCPNSA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent alkyl-phenylketones
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • aryl alkyl ketones
  • benzoyl derivatives
  • beta-hydroxy ketones
  • butyrophenones
  • hydrocarbon derivatives
  • organic oxides
  • phenoxy compounds
  • phenylsulfates
  • resorcinols
  • secondary alcohols
  • sulfuric acid monoesters
  • vinylogous acids
    • Substituents
  • beta-hydroxy ketone
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • aryl alkyl ketone
  • benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • resorcinol
  • phenylsulfate
  • organic oxide
  • arylsulfate
  • alcohol
  • organic sulfuric acid or derivatives
  • 1-hydroxy-4-unsubstituted benzenoid
  • butyrophenone
  • aromatic homomonocyclic compound
  • vinylogous acid
  • secondary alcohol
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • alkyl-phenylketone