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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:07:10 UTC
Update Date2025-03-25 00:56:22 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02217925
Frequency0.5
Structure
Chemical FormulaC14H21N3O2S
Molecular Mass295.1354
SMILESCNC(=C[N+](=O)[O-])NCCSCc1c(C)cccc1C
InChI KeyRSSJRKYMNQCXKH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass xylenes
Direct Parent m-xylenes
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • c-nitro compounds
  • dialkylamines
  • dialkylthioethers
  • hydrocarbon derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfenyl compounds
    • Substituents
  • allyl-type 1,3-dipolar organic compound
  • 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
  • m-xylene
  • organic 1,3-dipolar compound
  • secondary amine
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • thioether
  • hydrocarbon derivative
  • organic nitrogen compound
  • amine
  • organic hyponitrite