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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:47:48 UTC
Update Date2025-03-25 00:49:19 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02173438
Frequency0.5
Structure
Chemical FormulaC9H15NO2S
Molecular Mass201.0824
SMILESCCC(O)CCCC(=O)CN=C=S
InChI KeyDRYNOIFXLYKUTQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • ketones
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary alcohols
    • Substituents
  • alcohol
  • aliphatic acyclic compound
  • isothiocyanate
  • carbonyl group
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • ketone
  • organic oxide
  • organic oxygen compound
  • organonitrogen compound
  • secondary alcohol
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound