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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:44:40 UTC
Update Date2025-03-25 00:48:08 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02166280
Frequency0.5
Structure
Chemical FormulaC23H28O15
Molecular Mass544.1428
SMILESCC1CCC(=O)c2c(OC3OC(C(=O)O)C(O)C(O)C3O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc21
InChI KeyHKEVBXUCPZZCSR-UHFFFAOYSA-N
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
  • acetals
  • aryl alkyl ketones
  • beta hydroxy acids and derivatives
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • pyran carboxylic acids
  • secondary alcohols
  • tetralins
    • Substituents
  • tetralin
  • phenol ether
  • carbonyl group
  • carboxylic acid
  • aryl alkyl ketone
  • o-glucuronide
  • monosaccharide
  • carboxylic acid derivative
  • pyran carboxylic acid
  • ketone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • oxane
  • organoheterocyclic compound
  • alcohol
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • oxacycle
  • pyran
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • aryl ketone