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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:18:37 UTC
Update Date2025-03-21 18:35:42 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00106950
Frequency25.2
Structure
Chemical FormulaC23H22Cl2O11
Molecular Mass544.0539
SMILESO=C1CCC(Cc2cc(O)c(Oc3ccc(Cl)cc3Cl)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)O1
InChI KeyIOYYXEKSZHSQKE-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-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • acetals
  • aryl chlorides
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • diarylethers
  • dicarboxylic acids and derivatives
  • dichlorobenzenes
  • diphenylethers
  • gamma butyrolactones
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monosaccharides
  • organic oxides
  • organochlorides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • tetrahydrofurans
    • Substituents
  • diaryl ether
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • organochloride
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • carboxylic acid derivative
  • organohalogen compound
  • pyran carboxylic acid
  • 1,3-dichlorobenzene
  • lactone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • oxane
  • organoheterocyclic compound
  • aryl chloride
  • chlorobenzene
  • alcohol
  • pyran carboxylic acid or derivatives
  • tetrahydrofuran
  • hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • gamma butyrolactone
  • aryl halide
  • oxacycle
  • pyran
  • carboxylic acid ester
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • halobenzene
  • phenoxy compound
  • diphenylether