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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:22:03 UTC
Update Date2025-03-21 18:37:21 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00115295
Frequency22.9
Structure
Chemical FormulaC11H20N2O3S
Molecular Mass260.1195
SMILESCCCCCC=C(O)C(=C[N+](=O)[O-])NCCS
InChI KeyLLTZSOVSVGEFLM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic 1,3-dipolar compounds
Classallyl-type 1,3-dipolar organic compounds
Subclass organic nitro compounds
Direct Parent c-nitro compounds
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • alkylthiols
  • dialkylamines
  • hydrocarbon derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organooxygen compounds
  • organopnictogen compounds
  • organosulfur compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • secondary aliphatic amine
  • secondary amine
  • organosulfur compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • organic oxygen compound
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organic oxoazanium
  • alkylthiol
  • organooxygen compound
  • amine
  • organic hyponitrite