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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:56:51 UTC
Update Date2025-03-25 00:52:28 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02194020
Frequency0.5
Structure
Chemical FormulaC12H15NO2S
Molecular Mass237.0824
SMILESCN1c2ccccc2SC1(C)CCC(=O)O
InChI KeyNJTIUUMAFZBKOZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classbenzothiazoles
Subclass benzothiazoles
Direct Parent benzothiazoles
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • alkylarylthioethers
  • azacyclic compounds
  • benzenoids
  • carbonyl compounds
  • carboxylic acids
  • dialkylarylamines
  • fatty acyls
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • thia fatty acids
  • thiazoles
    • Substituents
  • fatty acyl
  • carbonyl group
  • carboxylic acid
  • alkylarylthioether
  • carboxylic acid derivative
  • aryl thioether
  • organic oxide
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • benzo-thiazole
  • organopnictogen compound
  • dialkylarylamine
  • 1,3-benzothiazole
  • azacycle
  • monocarboxylic acid or derivatives
  • thia fatty acid
  • organic oxygen compound
  • thioether
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • thiazole
  • organooxygen compound