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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:46:44 UTC
Update Date2025-03-21 18:01:02 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00030675
Frequency121.1
Structure
Chemical FormulaC21H30O9
Molecular Mass426.189
SMILESCC(C)(C)c1cc(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc(C(C)(C)C)c1O
InChI KeyXGPJFSKWCACVFN-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
  • acetals
  • benzoyl derivatives
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenols
  • phenylpropanes
  • pyran carboxylic acids
  • secondary alcohols
  • p-hydroxybenzoic acid alkyl esters
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • p-hydroxybenzoic acid ester
  • benzoyl
  • o-glucuronide
  • monosaccharide
  • benzoate ester
  • carboxylic acid derivative
  • pyran carboxylic acid
  • 1-o-glucuronide
  • phenylpropane
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • oxane
  • organoheterocyclic compound
  • alcohol
  • pyran carboxylic acid or derivatives
  • benzoic acid or derivatives
  • hydroxy acid
  • p-hydroxybenzoic acid alkyl ester
  • oxacycle
  • pyran
  • carboxylic acid ester
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • benzenoid