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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:44:42 UTC
Update Date2025-03-21 18:00:14 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00025965
Frequency148.0
Structure
Chemical FormulaC22H22O13S
Molecular Mass526.0781
SMILESCOc1ccc(C2CC(=O)c3c(O)cc(S(=O)O)cc3O2)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI KeyQBCYECTVQQZAPW-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
  • 4'-o-methylated flavonoids
  • 5-hydroxyflavonoids
  • acetals
  • alkyl aryl ethers
  • anisoles
  • aryl alkyl ketones
  • beta hydroxy acids and derivatives
  • carboxylic acids
  • chromones
  • flavanones
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • organosulfur compounds
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • sulfinic acids
  • vinylogous acids
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carboxylic acid
  • aryl alkyl ketone
  • 1-benzopyran
  • flavanone
  • sulfinic acid derivative
  • o-glucuronide
  • monosaccharide
  • pyran carboxylic acid
  • flavonoid-3p-o-glucuronide
  • sulfinic acid
  • ketone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • acetal
  • chromone
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • 5-hydroxyflavonoid
  • methoxybenzene
  • vinylogous acid
  • anisole
  • 4p-methoxyflavonoid-skeleton
  • hydrocarbon derivative
  • phenoxy compound
  • aryl ketone
  • 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
  • hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • benzenoid
  • organooxygen compound