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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:19:33 UTC
Update Date2025-03-25 01:00:58 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02246074
Frequency0.5
Structure
Chemical FormulaC18H18O10
Molecular Mass394.09
SMILESCC1COc2c1c(=O)oc1cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc21
InChI KeyCNCPCBCERXKDJM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classcoumarins and derivatives
Subclass furanocoumarins
Direct Parent angular furanocoumarins
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-benzopyrans
  • acetals
  • alkyl aryl ethers
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • glucuronic acid derivatives
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • lactones
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • pyran carboxylic acids
  • pyranones and derivatives
  • secondary alcohols
  • vinylogous esters
    • Substituents
  • phenol ether
  • carbonyl group
  • ether
  • carboxylic acid
  • glucuronic acid or derivatives
  • 1-benzopyran
  • o-glucuronide
  • monosaccharide
  • alkyl aryl ether
  • carboxylic acid derivative
  • pyran carboxylic acid
  • lactone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • pyranone
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • pyran carboxylic acid or derivatives
  • vinylogous ester
  • heteroaromatic compound
  • hydroxy acid
  • angular furanocoumarin
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • organooxygen compound