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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:39:17 UTC
Update Date2025-03-25 00:46:15 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02154178
Frequency0.5
Structure
Chemical FormulaC22H25O17+
Molecular Mass561.1086
SMILESCOc1cc(O)cc2[o+]c(OC3OC(C(=O)O)C(O)C(O)C3O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)c12
InChI KeyIJMRYYFZHPMMET-UHFFFAOYSA-O
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-benzopyrans
  • 1-hydroxy-2-unsubstituted benzenoids
  • acetals
  • alkyl aryl ethers
  • anisoles
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • coumarins and derivatives
  • dicarboxylic acids and derivatives
  • glucuronic acid derivatives
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • monosaccharides
  • organic cations
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • phenol ether
  • carbonyl group
  • ether
  • carboxylic acid
  • 1-benzopyran
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • alkyl aryl ether
  • carboxylic acid derivative
  • pyran carboxylic acid
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • organic cation
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • pyran carboxylic acid or derivatives
  • heteroaromatic compound
  • hydroxy acid
  • coumarin
  • oxacycle
  • pyran
  • anisole
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid