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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:53:46 UTC
Update Date2025-03-21 18:03:57 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00047593
Frequency69.9
Structure
Chemical FormulaC5H7NO2S
Molecular Mass145.0197
SMILESCC(CN=C=S)C(=O)O
InChI KeyQQIAYOTWTOQVOB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • carbonyl group
  • carboxylic acid
  • organic 1,3-dipolar compound
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound