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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:25:34 UTC
Update Date2025-03-21 18:39:01 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00123638
Frequency20.8
Structure
Chemical FormulaC12H14O11S2
Molecular Mass397.9978
SMILESCOc1cc(CC2CCC(=O)O2)cc(OS(=O)(=O)O)c1OS(=O)(=O)O
InChI KeyVTCABRVDKLHDFK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classorganic sulfuric acids and derivatives
Subclass arylsulfates
Direct Parent phenylsulfates
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • hydrocarbon derivatives
  • methoxybenzenes
  • 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
  • ether
  • aromatic heteromonocyclic compound
  • alkyl aryl ether
  • carboxylic acid derivative
  • lactone
  • phenylsulfate
  • organic oxide
  • organoheterocyclic compound
  • tetrahydrofuran
  • methoxybenzene
  • gamma butyrolactone
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • anisole
  • carboxylic acid ester
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound