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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:47:53 UTC
Update Date2025-03-25 00:49:21 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02173617
Frequency0.5
Structure
Chemical FormulaC15H21NO6
Molecular Mass311.1369
SMILESCCC(CCC(C)O)COC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChI KeyKCIZPSHMRXWOEZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass benzoic acids and derivatives
Direct Parent nitrobenzoic acids and derivatives
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • benzoyl derivatives
  • carboxylic acid esters
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • nitroaromatic compounds
  • nitrobenzenes
  • nitrophenols
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary alcohols
  • p-hydroxybenzoic acid alkyl esters
    • Substituents
  • p-hydroxybenzoic acid ester
  • allyl-type 1,3-dipolar organic compound
  • benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • benzoate ester
  • carboxylic acid derivative
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • nitrophenol
  • nitrobenzene
  • nitroaromatic compound
  • alcohol
  • organic 1,3-dipolar compound
  • p-hydroxybenzoic acid alkyl ester
  • aromatic homomonocyclic compound
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • secondary alcohol
  • phenol
  • hydrocarbon derivative
  • organic nitrogen compound
  • nitrobenzoate
  • organooxygen compound
  • organic hyponitrite