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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 13:21:06 UTC
Update Date2025-03-24 22:02:05 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID01969271
Frequency0.6
Structure
Chemical FormulaC4H7NO2S
Molecular Mass133.0197
SMILESCC(O)C(O)N=C=S
InChI KeyBGFXCLZKZSFJBV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • alkanolamines
  • hydrocarbon derivatives
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary alcohols
    • Substituents
  • alcohol
  • aliphatic acyclic compound
  • isothiocyanate
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxygen compound
  • organonitrogen compound
  • secondary alcohol
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound
  • alkanolamine