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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:11:14 UTC
Update Date2025-03-25 00:57:51 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02227123
Frequency0.5
Structure
Chemical FormulaC14H18O7S
Molecular Mass330.0773
SMILESCC(CCC(=O)OS(=O)(=O)O)c1ccc(C(C)C(=O)O)cc1
InChI KeyCHKPDJDTDLEELC-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
  • aromatic monoterpenoids
  • benzene and substituted derivatives
  • carbonyl compounds
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • hydrocarbon derivatives
  • monocyclic monoterpenoids
  • organic oxides
  • sulfuric acid monoesters
    • Substituents
  • monoterpenoid
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • monocyclic monoterpenoid
  • carboxylic acid
  • organic sulfuric acid or derivatives
  • p-cymene
  • carboxylic acid derivative
  • aromatic homomonocyclic compound
  • organic oxide
  • organic oxygen compound
  • 2-phenylpropanoic-acid
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • sulfuric acid ester
  • organooxygen compound
  • aromatic monoterpenoid