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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:07:56 UTC
Update Date2025-03-25 00:56:38 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02219682
Frequency0.5
Structure
Chemical FormulaC17H16O10S
Molecular Mass412.0464
SMILESCOc1cc2c(c(OS(=O)(=O)O)c1)C(=O)C(O)C(c1ccc(O)c(OC)c1)O2
InChI KeyNCRURYGSGSDHBM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classflavonoids
Subclass o-methylated flavonoids
Direct Parent 3'-o-methylated flavonoids
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 3-hydroxyflavonoids
  • 4'-hydroxyflavonoids
  • 7-o-methylated flavonoids
  • alkyl aryl ethers
  • anisoles
  • aryl alkyl ketones
  • arylsulfates
  • chromones
  • flavanonols
  • hydrocarbon derivatives
  • methoxybenzenes
  • methoxyphenols
  • organic oxides
  • oxacyclic compounds
  • phenoxy compounds
  • secondary alcohols
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • 3-hydroxyflavonoid
  • sulfuric acid monoester
  • ether
  • aryl alkyl ketone
  • 1-benzopyran
  • flavanone
  • flavan
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • alkyl aryl ether
  • ketone
  • organic oxide
  • chromone
  • aromatic heteropolycyclic compound
  • chromane
  • arylsulfate
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • organic sulfuric acid or derivatives
  • flavanonol
  • methoxybenzene
  • 3p-methoxyflavonoid-skeleton
  • oxacycle
  • organic oxygen compound
  • anisole
  • secondary alcohol
  • 4'-hydroxyflavonoid
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • 7-methoxyflavonoid-skeleton
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound
  • aryl ketone