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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:55:51 UTC
Update Date2025-03-21 18:04:44 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00052463
Frequency62.0
Structure
Chemical FormulaC9H11NO6S
Molecular Mass261.0307
SMILESNc1ccc(CCC(=O)O)cc1OS(=O)(=O)O
InChI KeyNABGVFPGHBGXEB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classphenylpropanoic acids
Subclass phenylpropanoic acids
Direct Parent phenylpropanoic acids
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • amino acids
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organopnictogen compounds
  • phenoxy compounds
  • phenylsulfates
  • primary amines
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • amino acid or derivatives
  • amino acid
  • carboxylic acid derivative
  • phenylsulfate
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • arylsulfate
  • organic sulfuric acid or derivatives
  • aromatic homomonocyclic compound
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • primary amine
  • organic nitrogen compound
  • phenoxy compound
  • sulfuric acid ester
  • amine
  • organooxygen compound