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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:11:22 UTC
Update Date2025-03-21 18:32:07 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00089261
Frequency31.7
Structure
Chemical FormulaC13H20N4O4S
Molecular Mass328.1205
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NC=O)o1
InChI KeyRQONMCIWTZIOAV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic nitrogen compounds
Classorganonitrogen compounds
Subclass amines
Direct Parent aralkylamines
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • amino acids and derivatives
  • c-nitro compounds
  • carbonyl compounds
  • carboxylic acids and derivatives
  • dialkylamines
  • dialkylthioethers
  • furans
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organopnictogen compounds
  • oxacyclic compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary carboxylic acid amides
  • sulfenyl compounds
  • trialkylamines
    • Substituents
  • furan
  • carbonyl group
  • aromatic heteromonocyclic compound
  • amino acid or derivatives
  • allyl-type 1,3-dipolar organic compound
  • organosulfur compound
  • carboxylic acid derivative
  • aralkylamine
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • c-nitro compound
  • organopnictogen compound
  • organic oxoazanium
  • tertiary amine
  • organoheterocyclic compound
  • secondary aliphatic amine
  • sulfenyl compound
  • dialkylthioether
  • heteroaromatic compound
  • tertiary aliphatic amine
  • organic 1,3-dipolar compound
  • secondary amine
  • carboxamide group
  • oxacycle
  • secondary carboxylic acid amide
  • organic oxygen compound
  • thioether
  • hydrocarbon derivative
  • organooxygen compound
  • organic hyponitrite