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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:11:42 UTC
Update Date2025-03-25 00:58:00 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02228135
Frequency0.5
Structure
Chemical FormulaC16H17N3O5
Molecular Mass331.1168
SMILESC=CC1=C(C)C(=O)NC1=Cc1[nH]c([N+](=O)[O-])c(CCC(=O)O)c1C
InChI KeyAWBHRFMBZOYRGD-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic 1,3-dipolar compounds
Classallyl-type 1,3-dipolar organic compounds
Subclass organic nitro compounds
Direct Parent nitroaromatic compounds
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • lactams
  • monocarboxylic acids and derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • pyrroles
  • pyrrolines
  • secondary carboxylic acid amides
    • Substituents
  • carbonyl group
  • lactam
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • organoheterocyclic compound
  • nitroaromatic compound
  • azacycle
  • heteroaromatic compound
  • carboxamide group
  • secondary carboxylic acid amide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyrroline
  • pyrrole
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound
  • organic hyponitrite