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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:00:04 UTC
Update Date2025-03-25 00:53:42 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02201441
Frequency0.5
Structure
Chemical FormulaC23H20O9
Molecular Mass440.1107
SMILESCOc1cc2c(OC3OC(C(=O)O)C(O)C(O)C3O)ccc3ccc4c(O)ccc1c4c32
InChI KeyPJRVDIZUCURJES-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classpyrenes
Subclass pyrenes
Direct Parent pyrenes
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • acetals
  • alkyl aryl ethers
  • anisoles
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • naphthols and derivatives
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenanthrols
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • phenol ether
  • carbonyl group
  • ether
  • carboxylic acid
  • glucuronic acid or derivatives
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • alkyl aryl ether
  • carboxylic acid derivative
  • pyran carboxylic acid
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • oxane
  • 2-naphthol
  • organoheterocyclic compound
  • alcohol
  • phenanthrene
  • pyran carboxylic acid or derivatives
  • phenanthrol
  • hydroxy acid
  • oxacycle
  • pyrene
  • monocarboxylic acid or derivatives
  • naphthalene
  • organic oxygen compound
  • pyran
  • anisole
  • secondary alcohol
  • hydrocarbon derivative
  • 1-naphthol
  • organooxygen compound