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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:20:53 UTC
Update Date2025-03-25 01:01:24 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02249122
Frequency0.5
Structure
Chemical FormulaC17H21O11+
Molecular Mass401.1078
SMILESCOc1ccc(CC2CCC(=O)O2)[o+]c1OC1OC(C(=O)O)C(O)C(O)C1O
InChI KeyGKUFSZNQBFBGCO-UHFFFAOYSA-O
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent o-glucuronides
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • acetals
  • alkyl aryl ethers
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • gamma butyrolactones
  • glucuronic acid derivatives
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • monosaccharides
  • organic cations
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • pyran carboxylic acids
  • secondary alcohols
  • tetrahydrofurans
    • Substituents
  • carbonyl group
  • ether
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • o-glucuronide
  • monosaccharide
  • alkyl aryl ether
  • carboxylic acid derivative
  • pyran carboxylic acid
  • lactone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • organic cation
  • oxane
  • organoheterocyclic compound
  • alcohol
  • pyran carboxylic acid or derivatives
  • tetrahydrofuran
  • heteroaromatic compound
  • hydroxy acid
  • gamma butyrolactone
  • oxacycle
  • pyran
  • carboxylic acid ester
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative