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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:37:46 UTC
Update Date2025-03-25 00:45:40 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02150609
Frequency0.5
Structure
Chemical FormulaC18H16Cl2O11S
Molecular Mass509.979
SMILESO=C(O)C1OC(Oc2cc(Cl)ccc2Oc2ccc(S(=O)(=O)O)c(Cl)c2)C(O)C(O)C1O
InChI KeyJBVMXOJGIVLDJT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent o-glucuronides
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-sulfo,2-unsubstituted aromatic compounds
  • acetals
  • aryl chlorides
  • arylsulfonic acids and derivatives
  • benzenesulfonic acids and derivatives
  • benzenesulfonyl compounds
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • chlorobenzenes
  • diarylethers
  • diphenylethers
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • organochlorides
  • organosulfonic acids
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • sulfonyls
    • Substituents
  • diaryl ether
  • phenol ether
  • monocyclic benzene moiety
  • organosulfonic acid or derivatives
  • carbonyl group
  • carboxylic acid
  • ether
  • aromatic heteromonocyclic compound
  • organochloride
  • organosulfonic acid
  • o-glucuronide
  • monosaccharide
  • benzenesulfonate
  • organosulfur compound
  • carboxylic acid derivative
  • pyran carboxylic acid
  • organohalogen compound
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • oxane
  • organoheterocyclic compound
  • benzenesulfonyl group
  • aryl chloride
  • chlorobenzene
  • alcohol
  • pyran carboxylic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • hydroxy acid
  • aryl halide
  • oxacycle
  • monocarboxylic acid or derivatives
  • sulfonyl
  • arylsulfonic acid or derivatives
  • organic sulfonic acid or derivatives
  • pyran
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • halobenzene
  • phenoxy compound
  • diphenylether