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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:59:54 UTC
Update Date2025-03-25 00:53:39 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02201063
Frequency0.5
Structure
Chemical FormulaC21H24O9S
Molecular Mass452.1141
SMILESCOc1cc(CC2C(=O)OCC2Cc2ccc(OS(=O)(=O)O)cc2)cc(OC)c1OC
InChI KeyBBDDCOVCRPMGJF-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
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • hydrocarbon derivatives
  • lignan lactones
  • methoxybenzenes
  • 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
  • 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
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound