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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:52:13 UTC
Update Date2025-03-21 18:03:22 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00043868
Frequency77.3
Structure
Chemical FormulaC8H17N3O3S
Molecular Mass235.0991
SMILESCNC(=C[N+](=O)[O-])NCCCCS(C)=O
InChI KeyOUTBIWOCAWQMGB-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
  • dialkylamines
  • hydrocarbon derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfinyl compounds
  • sulfoxides
    • Substituents
  • aliphatic acyclic compound
  • secondary aliphatic amine
  • secondary amine
  • organosulfur compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • organic oxygen compound
  • sulfinyl compound
  • c-nitro compound
  • organonitrogen compound
  • sulfoxide
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organic oxoazanium
  • amine
  • organic hyponitrite