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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:56:03 UTC
Update Date2025-03-21 18:04:48 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00052898
Frequency61.4
Structure
Chemical FormulaC20H22O9S
Molecular Mass438.0985
SMILESCOc1cc(CC2COC(=O)C2Cc2ccc(OS(=O)(=O)O)c(OC)c2)ccc1O
InChI KeyCQXYXXNFKFFPDK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclasslignans, neolignans and related compounds
Classfuranoid lignans
Subclass tetrahydrofuran lignans
Direct Parent dibenzylbutyrolactone lignans
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • hydrocarbon derivatives
  • lignan lactones
  • methoxybenzenes
  • methoxyphenols
  • monocarboxylic acids and derivatives
  • organic oxides
  • oxacyclic compounds
  • phenoxy compounds
  • phenylsulfates
  • sulfuric acid monoesters
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • ether
  • aromatic heteromonocyclic compound
  • dibenzylbutyrolactone
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • alkyl aryl ether
  • carboxylic acid derivative
  • lignan lactone
  • lactone
  • phenylsulfate
  • organic oxide
  • arylsulfate
  • organoheterocyclic compound
  • organic sulfuric acid or derivatives
  • tetrahydrofuran
  • methoxybenzene
  • gamma butyrolactone
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • anisole
  • carboxylic acid ester
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound