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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:39:24 UTC
Update Date2025-03-25 00:46:17 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02154458
Frequency0.5
Structure
Chemical FormulaC19H23IO5
Molecular Mass458.059
SMILESCOc1cc(CC(CO)C(CO)Cc2cc(O)cc(I)c2)ccc1O
InChI KeyIPCTUTXVUGYKBQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclasslignans, neolignans and related compounds
Classdibenzylbutane lignans
Subclass dibenzylbutane lignans
Direct Parent dibenzylbutane lignans
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • alkyl aryl ethers
  • anisoles
  • aryl iodides
  • halophenols
  • hydrocarbon derivatives
  • iodobenzenes
  • m-iodophenols
  • methoxybenzenes
  • methoxyphenols
  • organoiodides
  • phenoxy compounds
  • primary alcohols
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • alkyl aryl ether
  • organohalogen compound
  • iodobenzene
  • organoiodide
  • dibenzylbutane lignan skeleton
  • primary alcohol
  • alcohol
  • 3-halophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • methoxybenzene
  • aryl halide
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • anisole
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • aryl iodide
  • halobenzene
  • phenoxy compound
  • 3-iodophenol
  • organooxygen compound