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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:06:12 UTC
Update Date2025-03-25 00:56:02 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02215648
Frequency0.5
Structure
Chemical FormulaC13H13NO5S
Molecular Mass295.0514
SMILESC=CC1=C(C)C(c2ccc(OS(=O)(=O)O)cc2)NC1=O
InChI KeyOAPXNYDJJOAKMV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classpyrrolines
Subclass phenylpyrrolines
Direct Parent phenylpyrrolines
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids and derivatives
  • hydrocarbon derivatives
  • lactams
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • phenoxy compounds
  • phenylsulfates
  • pyrroles
  • secondary carboxylic acid amides
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • lactam
  • aromatic heteromonocyclic compound
  • carboxylic acid derivative
  • phenylsulfate
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • arylsulfate
  • organic sulfuric acid or derivatives
  • azacycle
  • 2-phenylpyrroline
  • carboxamide group
  • secondary carboxylic acid amide
  • organic oxygen compound
  • pyrrole
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound