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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:01:36 UTC
Update Date2025-03-25 00:54:13 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02204937
Frequency0.5
Structure
Chemical FormulaC21H14O9S
Molecular Mass442.0359
SMILESO=c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)oc2cc(O)c(OS(=O)(=O)O)cc12
InChI KeyFDDLFGSESGAGIX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classflavonoids
Subclass hydroxyflavonoids
Direct Parent 7-hydroxyflavonoids
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 4'-hydroxyflavonoids
  • arylsulfates
  • benzene and substituted derivatives
  • chromones
  • flavonoids
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • isoflavones
  • isoflavonoids
  • organic oxides
  • organooxygen compounds
  • oxacyclic compounds
  • pyranones and derivatives
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • organic oxide
  • chromone
  • aromatic heteropolycyclic compound
  • isoflavonoid
  • pyranone
  • arylsulfate
  • organoheterocyclic compound
  • isoflavone
  • benzopyran
  • organic sulfuric acid or derivatives
  • heteroaromatic compound
  • isoflavonoid skeleton
  • oxacycle
  • organic oxygen compound
  • pyran
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • sulfuric acid ester
  • organooxygen compound