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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:38:02 UTC
Update Date2025-03-25 00:45:46 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02151221
Frequency0.5
Structure
Chemical FormulaC16H21N2O2S+
Molecular Mass305.1318
SMILESCc1ncc(C[n+]2csc(CCC(=O)O)c2C)c(C)c1C
InChI KeyKENYPKZKBVJMDY-UHFFFAOYSA-O
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
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • hydroxypyridines
  • methylpyridines
  • monocarboxylic acids and derivatives
  • organic cations
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
    • Substituents
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • polyhalopyridine
  • carboxylic acid derivative
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • 2-halopyridine
  • organic cation
  • azole
  • azacycle
  • heteroaromatic compound
  • hydroxypyridine
  • methylpyridine
  • 4,5-disubstituted 1,3-thiazole
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • thiazole
  • organooxygen compound