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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:15:39 UTC
Update Date2025-03-21 18:34:11 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00099616
Frequency27.5
Structure
Chemical FormulaC16H22O12S
Molecular Mass438.0832
SMILESCOc1cc(CCC(=O)O)ccc1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O
InChI KeyBMXJTNWPEAPHAU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classphenylpropanoic acids
Subclass phenylpropanoic acids
Direct Parent phenylpropanoic acids
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • acetals
  • alkyl aryl ethers
  • alkyl sulfates
  • anisoles
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • secondary alcohols
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • ether
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • 3-phenylpropanoic-acid
  • monosaccharide
  • alkyl aryl ether
  • carboxylic acid derivative
  • saccharide
  • organic oxide
  • acetal
  • alkyl sulfate
  • oxane
  • organoheterocyclic compound
  • alcohol
  • organic sulfuric acid or derivatives
  • methoxybenzene
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • anisole
  • secondary alcohol
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound