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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:40:21 UTC
Update Date2025-03-25 00:46:39 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02156573
Frequency0.5
Structure
Chemical FormulaC13H12O7S
Molecular Mass312.0304
SMILESC=CC(=O)CC(=O)C=Cc1ccc(O)c(OS(=O)(=O)O)c1
InChI KeyBKTZKHLNVVEKQA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classcinnamic acids and derivatives
Subclass hydroxycinnamic acids and derivatives
Direct Parent hydroxycinnamic acids
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • acryloyl compounds
  • enones
  • hydrocarbon derivatives
  • ketones
  • organic oxides
  • phenoxy compounds
  • phenylsulfates
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • sulfuric acid monoester
  • 1-hydroxy-2-unsubstituted benzenoid
  • alpha,beta-unsaturated ketone
  • ketone
  • phenylsulfate
  • organic oxide
  • arylsulfate
  • enone
  • organic sulfuric acid or derivatives
  • hydroxycinnamic acid
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • acryloyl-group
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound