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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:14:59 UTC
Update Date2025-03-21 18:33:53 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00098056
Frequency28.1
Structure
Chemical FormulaC13H13NO9S
Molecular Mass359.0311
SMILESO=C(O)CC(NC(=O)C=Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
InChI KeyUMHIRQCCSKJUBI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classcarboxylic acids and derivatives
Subclass amino acids, peptides, and analogues
Direct Parent aspartic acid and derivatives
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • alpha amino acids
  • carbonyl compounds
  • carboxylic acids
  • cinnamic acids and derivatives
  • dicarboxylic acids and derivatives
  • hydrocarbon derivatives
  • n-acyl-alpha amino acids
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • phenoxy compounds
  • phenylsulfates
  • secondary carboxylic acid amides
  • sulfuric acid monoesters
  • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • sulfuric acid monoester
  • carboxylic acid
  • phenylsulfate
  • cinnamic acid or derivatives
  • organic oxide
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • arylsulfate
  • n-acyl-alpha amino acid or derivatives
  • organic sulfuric acid or derivatives
  • n-acyl-alpha-amino acid
  • carboxamide group
  • aromatic homomonocyclic compound
  • secondary carboxylic acid amide
  • organic oxygen compound
  • aspartic acid or derivatives
  • dicarboxylic acid or derivatives
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound