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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:04:49 UTC
Update Date2025-03-21 18:28:44 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00073728
Frequency40.4
Structure
Chemical FormulaC22H22O13
Molecular Mass494.106
SMILESO=C1CC(Cc2cc(O)c(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)Oc2cc(O)cc(O)c21
InChI KeyNFTOJRPBWVXBBH-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
  • alkyl aryl ethers
  • aryl alkyl ketones
  • beta hydroxy acids and derivatives
  • carboxylic acids
  • chromones
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • vinylogous acids
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • aryl alkyl ketone
  • 1-benzopyran
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • alkyl aryl ether
  • carboxylic acid derivative
  • pyran carboxylic acid
  • ketone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • chromone
  • aromatic heteropolycyclic compound
  • chromane
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • oxacycle
  • vinylogous acid
  • monocarboxylic acid or derivatives
  • pyran
  • secondary alcohol
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • aryl ketone