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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:16:33 UTC
Update Date2025-03-21 18:34:39 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00101855
Frequency26.8
Structure
Chemical FormulaC17H18O9S
Molecular Mass398.0672
SMILESCOc1cc(C2Oc3cc(O)cc(OS(=O)(=O)OC)c3CC2O)ccc1O
InChI KeyTXWUYSMBXUEQBL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classflavonoids
Subclass flavans
Direct Parent catechins
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-benzopyrans
  • 1-hydroxy-2-unsubstituted benzenoids
  • 3'-o-methylated flavonoids
  • 3-hydroxyflavonoids
  • 4'-hydroxyflavonoids
  • 7-hydroxyflavonoids
  • alkyl aryl ethers
  • alkyl sulfates
  • anisoles
  • arylsulfates
  • hydrocarbon derivatives
  • methoxybenzenes
  • methoxyphenols
  • organic oxides
  • oxacyclic compounds
  • phenoxy compounds
  • secondary alcohols
  • sulfuric acid diesters
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • 3-hydroxyflavonoid
  • ether
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • alkyl aryl ether
  • organic oxide
  • sulfuric acid diester
  • aromatic heteropolycyclic compound
  • alkyl sulfate
  • chromane
  • catechin
  • arylsulfate
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • organic sulfuric acid or derivatives
  • methoxybenzene
  • 3p-methoxyflavonoid-skeleton
  • oxacycle
  • organic oxygen compound
  • anisole
  • 7-hydroxyflavonoid
  • secondary alcohol
  • 4'-hydroxyflavonoid
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound