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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:17:00 UTC
Update Date2025-03-21 18:34:55 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00103000
Frequency26.4
Structure
Chemical FormulaC12H14O7S
Molecular Mass302.046
SMILESO=C(CCC(Cc1ccccc1)C(=O)O)OS(=O)(=O)O
InChI KeyYPBNSTQWDQHAJO-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
  • benzene and substituted derivatives
  • branched fatty acids
  • carbocyclic fatty acids
  • carbonyl compounds
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • hydrocarbon derivatives
  • organic oxides
  • sulfuric acid monoesters
    • Substituents
  • fatty acyl
  • carbocyclic fatty acid
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • carboxylic acid
  • organic sulfuric acid or derivatives
  • 3-phenylpropanoic-acid
  • fatty acid
  • carboxylic acid derivative
  • branched fatty acid
  • aromatic homomonocyclic compound
  • organic oxide
  • organic oxygen compound
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • sulfuric acid ester
  • organooxygen compound