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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:59:44 UTC
Update Date2025-03-25 00:53:35 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02200659
Frequency0.5
Structure
Chemical FormulaC22H22O13
Molecular Mass494.106
SMILESCOc1ccc(C2c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3OC(=O)C2O)cc1O
InChI KeyXFJMWJZAVSZOIM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classneoflavonoids
Subclass neoflavonoid 7-o-glycosides
Direct Parent neoflavonoid 7-o-glycosides
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-benzopyrans
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • 3,4-dihydrocoumarins
  • acetals
  • alkyl aryl ethers
  • anisoles
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • coumarin glycosides
  • dicarboxylic acids and derivatives
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • lactones
  • methoxybenzenes
  • methoxyphenols
  • monosaccharides
  • neoflavans
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carboxylic acid
  • coumarin o-glycoside
  • 1-benzopyran
  • o-glucuronide
  • methoxyphenol
  • monosaccharide
  • pyran carboxylic acid
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • acetal
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • 3,4-dihydrocoumarin
  • methoxybenzene
  • coumarin
  • anisole
  • carboxylic acid ester
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • phenoxy compound
  • neoflavan
  • coumarin-7-o-glycoside
  • carbonyl group
  • ether
  • glucuronic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • alkyl aryl ether
  • carboxylic acid derivative
  • lactone
  • organic oxide
  • aromatic heteropolycyclic compound
  • chromane
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • neoflavonoid-7-o-glycoside
  • oxacycle
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • benzenoid
  • organooxygen compound