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Record Information
HMDB Statuspredicted
Creation Date2024-02-20 23:42:30 UTC
Update Date2025-03-21 17:59:26 UTC
HMDB IDHMDB0129985
Metabolite Identification
DeepMet IDDMID00020902
Name3,4,5-trihydroxy-6-{4-[1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]phenoxy}oxane-2-carboxylic acid
Frequency192.6
Structure
Chemical FormulaC21H22O11
Molecular Mass450.1162
SMILESCC(C(=O)c1c(O)cc(O)cc1O)c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChI KeyCQQGIZQUHIYYKH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classalpha-methyldeoxybenzoin flavonoids
Subclass alpha-methyldeoxybenzoin flavonoids
Direct Parent alpha-methyldeoxybenzoin flavonoids
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • acetals
  • acylphloroglucinols and derivatives
  • alkyl-phenylketones
  • aryl alkyl ketones
  • benzoyl derivatives
  • beta hydroxy acids and derivatives
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • phenylpropanes
  • pyran carboxylic acids
  • secondary alcohols
  • stilbenes
  • vinylogous acids
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • aryl alkyl ketone
  • glucuronic acid or derivatives
  • aromatic heteromonocyclic compound
  • benzoyl
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • carboxylic acid derivative
  • pyran carboxylic acid
  • ketone
  • phenylpropane
  • 1-o-glucuronide
  • phloroglucinol derivative
  • beta-hydroxy acid
  • saccharide
  • organic oxide
  • acetal
  • oxane
  • organoheterocyclic compound
  • acylphloroglucinol derivative
  • alcohol
  • pyran carboxylic acid or derivatives
  • benzenetriol
  • hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • phenylketone
  • alpha-methyldeoxybenzoin flavonoid
  • oxacycle
  • vinylogous acid
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • alkyl-phenylketone
  • organooxygen compound
  • aryl ketone
  • stilbene