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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:09:09 UTC
Update Date2025-03-25 00:57:05 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02222531
Frequency0.5
Structure
Chemical FormulaC18H17BrO3
Molecular Mass360.0361
SMILESO=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(Br)c1
InChI KeyYUWRBNAHNXJLIQ-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
  • 1-hydroxy-4-unsubstituted benzenoids
  • aryl bromides
  • bromobenzenes
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • hydrocarbon derivatives
  • lignan lactones
  • monocarboxylic acids and derivatives
  • organic oxides
  • organobromides
  • oxacyclic compounds
  • tetrahydrofurans
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • aromatic heteromonocyclic compound
  • dibenzylbutyrolactone
  • 1-hydroxy-2-unsubstituted benzenoid
  • carboxylic acid derivative
  • organohalogen compound
  • lignan lactone
  • lactone
  • organic oxide
  • organoheterocyclic compound
  • tetrahydrofuran
  • bromobenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • gamma butyrolactone
  • aryl halide
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • organobromide
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • halobenzene
  • aryl bromide
  • organooxygen compound