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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:28:21 UTC
Update Date2025-03-21 18:40:29 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00130288
Frequency19.5
Structure
Chemical FormulaC13H17N3O3S
Molecular Mass295.0991
SMILESCNC(=C[N+](=O)[O-])NCCSCC(=O)c1ccccc1
InChI KeyQQANDHAYCQRDLT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent alkyl-phenylketones
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • aryl alkyl ketones
  • benzoyl derivatives
  • c-nitro compounds
  • dialkylamines
  • dialkylthioethers
  • hydrocarbon derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organooxygen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfenyl compounds
    • Substituents
  • monocyclic benzene moiety
  • aryl alkyl ketone
  • allyl-type 1,3-dipolar organic compound
  • benzoyl
  • organosulfur compound
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • secondary aliphatic amine
  • sulfenyl compound
  • dialkylthioether
  • organic 1,3-dipolar compound
  • secondary amine
  • aromatic homomonocyclic compound
  • thioether
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • alkyl-phenylketone
  • amine
  • organic hyponitrite