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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:13:04 UTC
Update Date2025-03-25 00:58:29 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02231128
Frequency0.5
Structure
Chemical FormulaC18H20O13
Molecular Mass444.0904
SMILESCCOC(=O)C1(O)CC(=O)c2c(O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2O1
InChI KeySSLLORBKAXLFCR-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
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • acetals
  • aryl alkyl ketones
  • beta hydroxy acids and derivatives
  • carboxylic acid esters
  • carboxylic acids
  • chromones
  • dicarboxylic acids and derivatives
  • glucuronic acid derivatives
  • hemiacetals
  • hydrocarbon derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • pyran carboxylic acids
  • secondary alcohols
  • vinylogous acids
    • Substituents
  • phenol ether
  • carbonyl group
  • carboxylic acid
  • aryl alkyl ketone
  • 1-benzopyran
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • carboxylic acid derivative
  • pyran carboxylic acid
  • ketone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • chromone
  • aromatic heteropolycyclic compound
  • chromane
  • hemiacetal
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • oxacycle
  • vinylogous acid
  • pyran
  • carboxylic acid ester
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • aryl ketone