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Record Information
HMDB Statuspredicted
Creation Date2024-02-20 23:39:38 UTC
Update Date2025-03-21 17:58:28 UTC
HMDB IDHMDB0125392
Metabolite Identification
DeepMet IDDMID00014614
Name3,4,5-trihydroxy-6-[4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid
Frequency301.2
Structure
Chemical FormulaC21H20O12
Molecular Mass464.0955
SMILESO=C1c2c(O)cc(O)cc2OC(c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2)C1O
InChI KeyODOIBBOCYXJUDC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classflavonoids
Subclass flavonoid glycosides
Direct Parent flavonoid o-glucuronides
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • 3-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • 7-hydroxyflavonoids
  • acetals
  • alkyl aryl ethers
  • aryl alkyl ketones
  • beta hydroxy acids and derivatives
  • carboxylic acids
  • chromones
  • flavanonols
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • vinylogous acids
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • 3-hydroxyflavonoid
  • carboxylic acid
  • aryl alkyl ketone
  • 1-benzopyran
  • flavanone
  • o-glucuronide
  • monosaccharide
  • pyran carboxylic acid
  • ketone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • acetal
  • chromone
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • 5-hydroxyflavonoid
  • flavanonol
  • vinylogous acid
  • 7-hydroxyflavonoid
  • hydrocarbon derivative
  • phenoxy compound
  • aryl ketone
  • carbonyl group
  • ether
  • glucuronic acid or derivatives
  • flavan
  • 1-hydroxy-2-unsubstituted benzenoid
  • alkyl aryl ether
  • carboxylic acid derivative
  • organic oxide
  • aromatic heteropolycyclic compound
  • chromane
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • flavonoid-4p-o-glucuronide
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • benzenoid
  • organooxygen compound