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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:19:11 UTC
Update Date2025-03-21 18:36:00 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00108378
Frequency24.7
Structure
Chemical FormulaC9H9NO5
Molecular Mass211.0481
SMILESO=C(O)CCc1cc([N+](=O)[O-])ccc1O
InChI KeyFUUURMMDXPZLFI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classphenylpropanoic acids
Subclass phenylpropanoic acids
Direct Parent phenylpropanoic acids
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • carbonyl compounds
  • carboxylic acids
  • 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
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • allyl-type 1,3-dipolar organic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • 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
  • organic 1,3-dipolar compound
  • aromatic homomonocyclic compound
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • organooxygen compound
  • organic hyponitrite