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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:12:18 UTC
Update Date2025-03-21 18:32:34 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00091497
Frequency30.7
Structure
Chemical FormulaC16H17NO4S
Molecular Mass319.0878
SMILESO=S(=O)(O)Oc1ccc(CC2NCCc3ccccc32)cc1
InChI KeyTYYFNYUMWFBYIJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classisoquinolines and derivatives
Subclass benzylisoquinolines
Direct Parent benzylisoquinolines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • azacyclic compounds
  • dialkylamines
  • hydrocarbon derivatives
  • organic oxides
  • organooxygen compounds
  • organopnictogen compounds
  • phenoxy compounds
  • phenylsulfates
  • sulfuric acid monoesters
  • tetrahydroisoquinolines
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • phenylsulfate
  • organic oxide
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • tetrahydroisoquinoline
  • organopnictogen compound
  • arylsulfate
  • secondary aliphatic amine
  • organic sulfuric acid or derivatives
  • azacycle
  • secondary amine
  • benzylisoquinoline
  • organic oxygen compound
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound
  • amine