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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:06:24 UTC
Update Date2025-03-25 00:56:06 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02216101
Frequency0.5
Structure
Chemical FormulaC8H13NO3
Molecular Mass171.0895
SMILESCCCCC=C(C(C)=O)[N+](=O)[O-]
InChI KeyANZPBQCVWPJAGX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent alpha-branched alpha,beta-unsaturated ketones
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • acryloyl compounds
  • c-nitro compounds
  • enones
  • hydrocarbon derivatives
  • ketones
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • alpha-branched alpha,beta-unsaturated-ketone
  • aliphatic acyclic compound
  • allyl-type 1,3-dipolar organic compound
  • organic 1,3-dipolar compound
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • ketone
  • organic oxide
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • acryloyl-group
  • organic nitrogen compound
  • organic oxoazanium
  • organic hyponitrite
  • enone