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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:14:55 UTC
Update Date2025-03-25 00:59:09 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02235445
Frequency0.5
Structure
Chemical FormulaC13H20N4O3PS+
Molecular Mass343.0988
SMILESCc1ccc(C[n+]2csc(CCOP(N)(=O)O)c2C)c(N)n1
InChI KeyWYAQBOSMSSFCMF-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
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • hydroxypyridines
  • imidolactams
  • methylpyridines
  • organic cations
  • organic oxides
  • organic phosphoramides
  • organooxygen compounds
  • organopnictogen compounds
  • phosphate esters
  • phosphoric monoester monoamides
  • primary amines
    • Substituents
  • aromatic heteromonocyclic compound
  • polyhalopyridine
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • 2-halopyridine
  • organic cation
  • imidolactam
  • organic phosphoric acid amide
  • azole
  • phosphoric monoester monoamide
  • azacycle
  • heteroaromatic compound
  • hydroxypyridine
  • methylpyridine
  • 4,5-disubstituted 1,3-thiazole
  • organic oxygen compound
  • phosphoric acid ester
  • hydrocarbon derivative
  • primary amine
  • organic nitrogen compound
  • thiazole
  • organic phosphoric acid derivative
  • amine
  • organooxygen compound