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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:44:51 UTC
Update Date2025-03-25 00:48:11 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02166703
Frequency0.5
Structure
Chemical FormulaC12H13NO7S
Molecular Mass315.0413
SMILESCC(=O)Nc1ccc(C(=O)CCC(=O)OS(=O)(=O)O)cc1
InChI KeyPGVVBCLDLNOPEZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent alkyl-phenylketones
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • acetamides
  • acetanilides
  • aryl alkyl ketones
  • benzoyl derivatives
  • butyrophenones
  • gamma-keto acids and derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • n-acetylarylamines
  • organic oxides
  • organopnictogen compounds
  • secondary carboxylic acid amides
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • aryl alkyl ketone
  • n-acetylarylamine
  • benzoyl
  • n-arylamide
  • carboxylic acid derivative
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • acetamide
  • organic sulfuric acid or derivatives
  • acetanilide
  • carboxamide group
  • gamma-keto acid
  • butyrophenone
  • aromatic homomonocyclic compound
  • anilide
  • secondary carboxylic acid amide
  • monocarboxylic acid or derivatives
  • keto acid
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • sulfuric acid ester
  • alkyl-phenylketone