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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:50:45 UTC
Update Date2025-03-25 00:50:19 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02180215
Frequency0.5
Structure
Chemical FormulaC14H18O10S
Molecular Mass378.0621
SMILESCOc1cc(CC(CCC(=O)OCOS(=O)(=O)O)C(=O)O)ccc1O
InChI KeyVXIRYRLJCMKNHC-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
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl aryl ethers
  • alkyl sulfates
  • anisoles
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • fatty acid esters
  • hydrocarbon derivatives
  • methoxybenzenes
  • methoxyphenols
  • organic oxides
  • phenoxy compounds
  • sulfuric acid monoesters
    • Substituents
  • fatty acyl
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • ether
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • alkyl aryl ether
  • carboxylic acid derivative
  • organic oxide
  • alkyl sulfate
  • organic sulfuric acid or derivatives
  • methoxybenzene
  • aromatic homomonocyclic compound
  • fatty acid ester
  • organic oxygen compound
  • anisole
  • carboxylic acid ester
  • dicarboxylic acid or derivatives
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound