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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:03:25 UTC
Update Date2025-03-25 00:54:52 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02209130
Frequency0.5
Structure
Chemical FormulaC13H16N2O
Molecular Mass216.1263
SMILESCC1(CCCN)OCc2ccc(C#N)cc21
InChI KeyVQGIJGVDKWIILS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classisocoumarans
Subclass isocoumarans
Direct Parent isocoumarans
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • benzenoids
  • dialkyl ethers
  • hydrocarbon derivatives
  • monoalkylamines
  • nitriles
  • organonitrogen compounds
  • organopnictogen compounds
  • oxacyclic compounds
    • Substituents
  • ether
  • nitrile
  • dialkyl ether
  • oxacycle
  • isocoumaran
  • organic oxygen compound
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • benzenoid
  • primary aliphatic amine
  • organic nitrogen compound
  • carbonitrile
  • organooxygen compound