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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:53:30 UTC
Update Date2025-03-25 00:51:22 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02186478
Frequency0.5
Structure
Chemical FormulaC12H15N3OS
Molecular Mass249.0936
SMILESNC1=NC2(c3ccc(O)cc3)CNCC2CS1
InChI KeyYYQDZVBAPXUWFC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classpyrrolidines
Subclass phenylpyrrolidines
Direct Parent phenylpyrrolidines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1,3-thiazines
  • 1-hydroxy-2-unsubstituted benzenoids
  • azacyclic compounds
  • benzene and substituted derivatives
  • carboximidamides
  • dialkylamines
  • hydrocarbon derivatives
  • isothioureas
  • organooxygen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • pyrroles
    • Substituents
  • monocyclic benzene moiety
  • 1-hydroxy-2-unsubstituted benzenoid
  • propargyl-type 1,3-dipolar organic compound
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • meta-thiazine
  • isothiourea
  • secondary aliphatic amine
  • azacycle
  • organic 1,3-dipolar compound
  • carboximidamide
  • secondary amine
  • 3-phenylpyrrolidine
  • organic oxygen compound
  • pyrrole
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • organooxygen compound
  • amine