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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:01:34 UTC
Update Date2025-03-25 00:54:13 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02204848
Frequency0.5
Structure
Chemical FormulaC9H11NO3S
Molecular Mass213.046
SMILESO=S(=O)(O)c1ccc2c(c1)CNCC2
InChI KeyQPYAKZNEJWYGDQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classtetrahydroisoquinolines
Subclass tetrahydroisoquinolines
Direct Parent tetrahydroisoquinolines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-sulfo,2-unsubstituted aromatic compounds
  • arylsulfonic acids and derivatives
  • azacyclic compounds
  • benzenoids
  • dialkylamines
  • hydrocarbon derivatives
  • organic oxides
  • organopnictogen compounds
  • organosulfonic acids
  • sulfonyls
    • Substituents
  • secondary aliphatic amine
  • organosulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • azacycle
  • organosulfonic acid
  • secondary amine
  • organosulfur compound
  • organic oxide
  • sulfonyl
  • organic oxygen compound
  • arylsulfonic acid or derivatives
  • aromatic heteropolycyclic compound
  • organic sulfonic acid or derivatives
  • organonitrogen compound
  • tetrahydroisoquinoline
  • organopnictogen compound
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • amine