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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:14:59 UTC
Update Date2025-03-25 00:59:11 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02235620
Frequency0.5
Structure
Chemical FormulaC22H22Cl2O10
Molecular Mass516.059
SMILESCOc1ccc(C2Oc3cc(Cl)cc(Cl)c3CC2O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI KeyXIQZFXGCUGJPII-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
  • 3-hydroxyflavonoids
  • 4'-o-methylated flavonoids
  • acetals
  • alkyl aryl ethers
  • anisoles
  • aryl chlorides
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • flavan-3-ols
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • organochlorides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • 3-hydroxyflavonoid
  • carboxylic acid
  • 1-benzopyran
  • organochloride
  • o-glucuronide
  • monosaccharide
  • pyran carboxylic acid
  • flavonoid-3p-o-glucuronide
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • acetal
  • oxane
  • flavan-3-ol
  • organoheterocyclic compound
  • aryl chloride
  • alcohol
  • benzopyran
  • methoxybenzene
  • aryl halide
  • anisole
  • 4p-methoxyflavonoid-skeleton
  • hydrocarbon derivative
  • phenoxy compound
  • carbonyl group
  • ether
  • glucuronic acid or derivatives
  • flavan
  • alkyl aryl ether
  • carboxylic acid derivative
  • organohalogen compound
  • organic oxide
  • aromatic heteropolycyclic compound
  • chromane
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • benzenoid
  • organooxygen compound