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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:01:41 UTC
Update Date2025-03-25 00:54:15 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02205116
Frequency0.5
Structure
Chemical FormulaC21H18O9S
Molecular Mass446.0672
SMILESO=S(=O)(O)OC1Cc2cc(O)cc(O)c2OC1c1ccc(Oc2ccc(O)cc2)cc1
InChI KeyNPYXVNDZDZALEA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classflavonoids
Subclass sulfated flavonoids
Direct Parent 3-sulfated flavonoids
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-benzopyrans
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • 6-hydroxyflavonoids
  • 8-hydroxyflavonoids
  • alkyl aryl ethers
  • alkyl sulfates
  • diarylethers
  • diphenylethers
  • flavan-3-ols
  • hydrocarbon derivatives
  • organic oxides
  • oxacyclic compounds
  • phenol ethers
  • phenoxy compounds
  • sulfuric acid monoesters
    • Substituents
  • 8-hydroxyflavonoid
  • diaryl ether
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • ether
  • 1-benzopyran
  • flavan
  • 1-hydroxy-2-unsubstituted benzenoid
  • alkyl aryl ether
  • organic oxide
  • aromatic heteropolycyclic compound
  • alkyl sulfate
  • chromane
  • flavan-3-ol
  • organoheterocyclic compound
  • benzopyran
  • organic sulfuric acid or derivatives
  • 3-sulfated flavonoid
  • 6-hydroxyflavonoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • oxacycle
  • organic oxygen compound
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • diphenylether
  • organooxygen compound