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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:08:34 UTC
Update Date2025-03-25 00:56:51 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02221170
Frequency0.5
Structure
Chemical FormulaC26H28O13
Molecular Mass548.153
SMILESO=C(O)C1OC(Oc2cc(OC3OC(CO)C(O)C(O)C3O)c3c(ccc4ccccc43)c2)C(O)C(O)C1O
InChI KeyJYKKNHUFMXLLFW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenanthrenes and derivatives
Subclass phenanthrenes and derivatives
Direct Parent phenanthrenes and derivatives
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • acetals
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • naphthalenes
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • primary alcohols
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • phenol ether
  • carbonyl group
  • carboxylic acid
  • glucuronic acid or derivatives
  • o-glucuronide
  • monosaccharide
  • carboxylic acid derivative
  • pyran carboxylic acid
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • oxane
  • primary alcohol
  • organoheterocyclic compound
  • alcohol
  • phenanthrene
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • oxacycle
  • monocarboxylic acid or derivatives
  • naphthalene
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • hydrocarbon derivative
  • organooxygen compound