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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:21:17 UTC
Update Date2025-03-21 18:36:59 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00113454
Frequency23.3
Structure
Chemical FormulaC22H24O14S
Molecular Mass544.0887
SMILESCOc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O
InChI KeyWQQUFHRXIYRRKT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classflavonoids
Subclass flavonoid glycosides
Direct Parent flavonoid o-glycosides
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • 4'-o-methylated flavonoids
  • 5-hydroxyflavonoids
  • 7-hydroxyflavonoids
  • acetals
  • alkyl aryl ethers
  • alkyl sulfates
  • anisoles
  • aryl alkyl ketones
  • chromones
  • flavanones
  • hydrocarbon derivatives
  • methoxybenzenes
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • secondary alcohols
  • sulfuric acid monoesters
  • vinylogous acids
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • ether
  • aryl alkyl ketone
  • 1-benzopyran
  • flavanone
  • flavan
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • alkyl aryl ether
  • ketone
  • saccharide
  • organic oxide
  • acetal
  • chromone
  • aromatic heteropolycyclic compound
  • alkyl sulfate
  • chromane
  • flavonoid-3p-o-glycoside
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • organic sulfuric acid or derivatives
  • 5-hydroxyflavonoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • methoxybenzene
  • flavonoid o-glycoside
  • oxacycle
  • vinylogous acid
  • organic oxygen compound
  • anisole
  • 7-hydroxyflavonoid
  • secondary alcohol
  • 4p-methoxyflavonoid-skeleton
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound
  • aryl ketone