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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:39:23 UTC
Update Date2025-03-25 00:46:17 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02154420
Frequency0.5
Structure
Chemical FormulaC18H22O9S
Molecular Mass414.0985
SMILESCOc1cc(CC(O)C(Cc2ccc(O)c(OC)c2)OS(=O)(=O)O)ccc1O
InChI KeyWXNYEJBHUCULHL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclasslignans, neolignans and related compounds
ClassNot Available
Subclass lignans, neolignans and related compounds
Direct Parent lignans, neolignans and related compounds
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl aryl ethers
  • alkyl sulfates
  • anisoles
  • hydrocarbon derivatives
  • methoxybenzenes
  • methoxyphenols
  • organic oxides
  • phenoxy compounds
  • secondary alcohols
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • norlignan skeleton
  • alkyl aryl ether
  • organic oxide
  • alkyl sulfate
  • alcohol
  • organic sulfuric acid or derivatives
  • methoxybenzene
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • anisole
  • secondary alcohol
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound