Hmdb loader
Record Information
HMDB StatusNot Available
Creation Date2024-02-21 02:16:47 UTC
Update Date2025-03-21 20:51:55 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00382381
Frequency4.8
Structure
Chemical FormulaC6H7NO2
Molecular Mass125.0477
SMILESCC(=O)C(C#N)=C(C)O
InChI KeyHWWZONASFGUWHE-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
  • enones
  • hydrocarbon derivatives
  • ketones
  • nitriles
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • vinylogous acids
  • Substituents
  • alpha-branched alpha,beta-unsaturated-ketone
  • aliphatic acyclic compound
  • nitrile
  • ketone
  • vinylogous acid
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • acryloyl-group
  • organic nitrogen compound
  • carbonitrile
  • enone