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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:15:18 UTC
Update Date2025-03-21 18:34:01 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00098775
Frequency27.8
Structure
Chemical FormulaC13H17N2OS+
Molecular Mass249.1056
SMILESCc1ccc(C[n+]2csc(CCO)c2C)cn1
InChI KeyVAOXADMKIJJJRR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classpyridines and derivatives
Subclass halopyridines
Direct Parent polyhalopyridines
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 2-halopyridines
  • 4,5-disubstituted thiazoles
  • alcohols and polyols
  • azacyclic compounds
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • hydroxypyridines
  • methylpyridines
  • organic cations
  • organonitrogen compounds
  • organopnictogen compounds
    • Substituents
  • alcohol
  • aromatic heteromonocyclic compound
  • azacycle
  • polyhalopyridine
  • heteroaromatic compound
  • hydroxypyridine
  • methylpyridine
  • 4,5-disubstituted 1,3-thiazole
  • organic oxygen compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • 2-halopyridine
  • organic nitrogen compound
  • organic cation
  • thiazole
  • organooxygen compound
  • azole