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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:16:29 UTC
Update Date2025-03-25 00:59:43 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02238914
Frequency0.5
Structure
Chemical FormulaC17H16O9S
Molecular Mass396.0515
SMILESO=CCc1cc(O)cc2c1CC(OS(=O)(=O)O)C(c1ccc(O)c(O)c1)O2
InChI KeyRMKCVTUMFWQFJZ-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
  • 3'-hydroxyflavonoids
  • 4'-hydroxyflavonoids
  • 7-hydroxyflavonoids
  • alkyl aryl ethers
  • alkyl sulfates
  • alpha-hydrogen aldehydes
  • flavan-3-ols
  • hydrocarbon derivatives
  • organic oxides
  • oxacyclic compounds
  • phenylacetaldehydes
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • 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
  • aldehyde
  • 1-hydroxy-4-unsubstituted benzenoid
  • 3'-hydroxyflavonoid
  • oxacycle
  • organic oxygen compound
  • alpha-hydrogen aldehyde
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • sulfuric acid ester
  • organooxygen compound
  • phenylacetaldehyde