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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:34:25 UTC
Update Date2025-03-21 17:56:36 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00002453
Frequency2468.8
Structure
Chemical FormulaC12H14O8S
Molecular Mass318.0409
SMILESO=C1CCC(Cc2ccc(O)c(OCOS(=O)(=O)O)c2)O1
InChI KeyQWZDKXHGJJFREE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenol ethers
Subclass phenol ethers
Direct Parent phenol ethers
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl sulfates
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • oxacyclic compounds
  • phenoxy compounds
  • sulfuric acid monoesters
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • aromatic heteromonocyclic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • carboxylic acid derivative
  • lactone
  • organic oxide
  • alkyl sulfate
  • organoheterocyclic compound
  • organic sulfuric acid or derivatives
  • tetrahydrofuran
  • gamma butyrolactone
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound