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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:42:47 UTC
Update Date2025-03-25 00:47:28 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02161947
Frequency0.5
Structure
Chemical FormulaC21H22O13S
Molecular Mass514.0781
SMILESO=C(O)C1OC(Oc2cc(OS(=O)(=O)O)c3c(c2)C(c2ccc(O)cc2)C(O)C3)C(O)C(O)C1O
InChI KeyGNUORVLMVXWFJF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent o-glucuronides
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • acetals
  • arylsulfates
  • benzene and substituted derivatives
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • indanes
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • pyran carboxylic acids
  • secondary alcohols
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • carboxylic acid
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • carboxylic acid derivative
  • pyran carboxylic acid
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • arylsulfate
  • oxane
  • organoheterocyclic compound
  • alcohol
  • pyran carboxylic acid or derivatives
  • organic sulfuric acid or derivatives
  • hydroxy acid
  • oxacycle
  • monocarboxylic acid or derivatives
  • pyran
  • indane
  • secondary alcohol
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • sulfuric acid ester