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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:21:45 UTC
Update Date2025-03-25 01:01:42 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02251122
Frequency0.5
Structure
Chemical FormulaC7H9NO2S
Molecular Mass171.0354
SMILESOC1C=CC(N=C=S)C(O)C1
InChI KeyLQVXNVYYMIAHBM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic homomonocyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary alcohols
    • Substituents
  • alcohol
  • isothiocyanate
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxygen compound
  • organonitrogen compound
  • secondary alcohol
  • aliphatic homomonocyclic compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound