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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:27:51 UTC
Update Date2025-03-21 18:40:14 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00129096
Frequency19.7
Structure
Chemical FormulaC18H22O11
Molecular Mass414.1162
SMILESCC(Cc1ccc(C(O)C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1)C(=O)O
InChI KeyKQKCTDRSOOQHLX-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
  • aromatic alcohols
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenylpropanes
  • phenylpropanoic acids
  • pyran carboxylic acids
  • secondary alcohols
  • tricarboxylic acids and derivatives
    • Substituents
  • aromatic alcohol
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • 3-phenylpropanoic-acid
  • o-glucuronide
  • monosaccharide
  • tricarboxylic acid or derivatives
  • carboxylic acid derivative
  • pyran carboxylic acid
  • phenylpropane
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • oxane
  • organoheterocyclic compound
  • alcohol
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • oxacycle
  • pyran
  • carboxylic acid ester
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid