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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:19:34 UTC
Update Date2025-03-25 01:00:59 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02246136
Frequency0.5
Structure
Chemical FormulaC22H32O9
Molecular Mass440.2046
SMILESCC12CC(O)C(=O)C=C1CCC1CC(OC3OC(C(=O)O)C(O)C(O)C3O)CCC12C
InChI KeyANGKXBBKFMHNGI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent o-glucuronides
Geometric Descriptor aliphatic heteropolycyclic compounds
Alternative Parents
  • acetals
  • beta hydroxy acids and derivatives
  • carboxylic acids
  • cyclohexenones
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • cyclohexenone
  • carbonyl group
  • carboxylic acid
  • o-glucuronide
  • monosaccharide
  • cyclic ketone
  • carboxylic acid derivative
  • pyran carboxylic acid
  • ketone
  • 1-o-glucuronide
  • aliphatic heteropolycyclic compound
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • oxane
  • organoheterocyclic compound
  • alcohol
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • oxacycle
  • monocarboxylic acid or derivatives
  • pyran
  • secondary alcohol
  • hydrocarbon derivative