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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:38:08 UTC
Update Date2025-03-25 00:45:49 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02151457
Frequency0.5
Structure
Chemical FormulaC29H29FN2O3
Molecular Mass472.2162
SMILESN#Cc1ccc2c(c1)COC2(CCN1CCC(C(O)(O)c2ccccc2)CC1)c1ccc(F)cc1
InChI KeyBCLFBSQODFIKIF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classisocoumarans
Subclass isocoumarans
Direct Parent isocoumarans
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • aromatic alcohols
  • aryl fluorides
  • azacyclic compounds
  • dialkyl ethers
  • fluorobenzenes
  • hydrocarbon derivatives
  • nitriles
  • organofluorides
  • organopnictogen compounds
  • oxacyclic compounds
  • piperidines
  • trialkylamines
    • Substituents
  • aryl fluoride
  • aromatic alcohol
  • monocyclic benzene moiety
  • ether
  • nitrile
  • organohalogen compound
  • dialkyl ether
  • fluorobenzene
  • isocoumaran
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • piperidine
  • carbonitrile
  • tertiary amine
  • azacycle
  • organofluoride
  • tertiary aliphatic amine
  • aryl halide
  • oxacycle
  • organic oxygen compound
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • halobenzene
  • amine
  • organooxygen compound