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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:08:54 UTC
Update Date2025-03-21 18:30:54 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00083550
Frequency34.4
Structure
Chemical FormulaC7H13N3O4S
Molecular Mass235.0627
SMILESCNC(=C[N+](=O)[O-])NCCSCC(=O)O
InChI KeyVQMKSNHKRAYSGM-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
  • amino acids
  • carbonyl compounds
  • carboxylic acids
  • dialkylamines
  • dialkylthioethers
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfenyl compounds
    • Substituents
  • aliphatic acyclic compound
  • carbonyl group
  • carboxylic acid
  • amino acid or derivatives
  • amino acid
  • organosulfur compound
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • secondary aliphatic amine
  • sulfenyl compound
  • dialkylthioether
  • secondary amine
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • thioether
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound
  • amine
  • organic hyponitrite