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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:49:36 UTC
Update Date2025-03-21 18:02:21 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00037625
Frequency93.5
Structure
Chemical FormulaC12H19N3O4S
Molecular Mass301.1096
SMILESCN(C)Cc1ccc(CSCCNC(O)=C[N+](=O)[O-])o1
InChI KeyLWYGJSZMBSKANI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic nitrogen compounds
Classorganonitrogen compounds
Subclass amines
Direct Parent aralkylamines
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • alkanolamines
  • c-nitro compounds
  • dialkylamines
  • dialkylthioethers
  • furans
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organooxygen compounds
  • organopnictogen compounds
  • oxacyclic compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfenyl compounds
  • trialkylamines
    • Substituents
  • furan
  • aromatic heteromonocyclic compound
  • allyl-type 1,3-dipolar organic compound
  • organosulfur compound
  • aralkylamine
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • c-nitro compound
  • organopnictogen compound
  • organic oxoazanium
  • tertiary amine
  • organoheterocyclic compound
  • alkanolamine
  • secondary aliphatic amine
  • sulfenyl compound
  • dialkylthioether
  • heteroaromatic compound
  • tertiary aliphatic amine
  • organic 1,3-dipolar compound
  • secondary amine
  • oxacycle
  • organic oxygen compound
  • thioether
  • hydrocarbon derivative
  • organooxygen compound
  • organic hyponitrite