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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:18:04 UTC
Update Date2025-03-21 18:35:25 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00105598
Frequency25.6
Structure
Chemical FormulaC11H14O6S
Molecular Mass274.0511
SMILESCOc1cc(CCC(=O)O)ccc1OS(C)(=O)=O
InChI KeyYFXWBNWUHOLLMJ-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
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • methanesulfonates
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • organic oxides
  • organosulfonic acid esters
  • phenoxy compounds
  • sulfonic acid esters
  • sulfonyls
    • Substituents
  • phenol ether
  • organosulfonic acid or derivatives
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • alkyl aryl ether
  • organosulfur compound
  • carboxylic acid derivative
  • sulfonic acid ester
  • organic oxide
  • methoxybenzene
  • organosulfonic acid ester
  • aromatic homomonocyclic compound
  • methanesulfonate
  • monocarboxylic acid or derivatives
  • sulfonyl
  • organic oxygen compound
  • organic sulfonic acid or derivatives
  • anisole
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • organooxygen compound