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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:53:13 UTC
Update Date2025-03-25 00:51:16 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02185825
Frequency0.5
Structure
Chemical FormulaC21H22O14S
Molecular Mass530.073
SMILESO=C(CCc1ccc(OS(=O)(=O)O)cc1)c1cc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)cc1O
InChI KeyCMRRSEYYAMJLDB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classflavonoids
Subclass flavonoid glycosides
Direct Parent flavonoid o-glycosides
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 2'-hydroxy-dihydrochalcones
  • acetals
  • alkyl-phenylketones
  • aryl alkyl ketones
  • benzoyl derivatives
  • beta hydroxy acids and derivatives
  • butyrophenones
  • carboxylic acids
  • cinnamylphenols
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • hydroquinones
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • phenylsulfates
  • pyran carboxylic acids
  • secondary alcohols
  • sulfuric acid monoesters
  • vinylogous acids
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carboxylic acid
  • aryl alkyl ketone
  • benzoyl
  • o-glucuronide
  • monosaccharide
  • pyran carboxylic acid
  • ketone
  • 1-o-glucuronide
  • phenylsulfate
  • beta-hydroxy acid
  • saccharide
  • acetal
  • oxane
  • organoheterocyclic compound
  • alcohol
  • phenylketone
  • hydroquinone
  • vinylogous acid
  • phenol
  • hydrocarbon derivative
  • phenoxy compound
  • alkyl-phenylketone
  • aryl ketone
  • sulfuric acid monoester
  • carbonyl group
  • 2'-hydroxy-dihydrochalcone
  • glucuronic acid or derivatives
  • aromatic heteromonocyclic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • cinnamylphenol
  • carboxylic acid derivative
  • organic oxide
  • arylsulfate
  • linear 1,3-diarylpropanoid
  • pyran carboxylic acid or derivatives
  • organic sulfuric acid or derivatives
  • hydroxy acid
  • flavonoid o-glycoside
  • butyrophenone
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • sulfate-ester
  • benzenoid
  • sulfuric acid ester
  • organooxygen compound