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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:08:40 UTC
Update Date2025-03-25 00:56:53 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02221390
Frequency0.5
Structure
Chemical FormulaC21H22O13S
Molecular Mass514.0781
SMILESO=C(O)C1OC(Oc2cc(C3Oc4cc(S(=O)O)c(O)cc4CC3O)ccc2O)C(O)C(O)C1O
InChI KeyQBZLRIBHNNOAMM-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-benzopyrans
  • 1-hydroxy-2-unsubstituted benzenoids
  • 3-hydroxyflavonoids
  • 4'-hydroxyflavonoids
  • 6-hydroxyflavonoids
  • acetals
  • alkyl aryl ethers
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • flavan-3-ols
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • organosulfur compounds
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • sulfinic acids
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • 3-hydroxyflavonoid
  • carboxylic acid
  • 1-benzopyran
  • sulfinic acid derivative
  • o-glucuronide
  • monosaccharide
  • pyran carboxylic acid
  • flavonoid-3p-o-glucuronide
  • sulfinic acid
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • acetal
  • oxane
  • flavan-3-ol
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • phenol
  • hydrocarbon derivative
  • phenoxy compound
  • carbonyl group
  • ether
  • glucuronic acid or derivatives
  • flavan
  • 1-hydroxy-2-unsubstituted benzenoid
  • alkyl aryl ether
  • organosulfur compound
  • carboxylic acid derivative
  • organic oxide
  • aromatic heteropolycyclic compound
  • chromane
  • pyran carboxylic acid or derivatives
  • 6-hydroxyflavonoid
  • hydroxy acid
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • 4'-hydroxyflavonoid
  • benzenoid
  • organooxygen compound