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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 09:52:38 UTC
Update Date2025-03-24 20:30:48 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID01471925
Frequency0.9
Structure
Chemical FormulaC6H9NO3
Molecular Mass143.0582
SMILESC=C1CC(O)(CN)OC1=O
InChI KeyXMFYLLPVTJXPJI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classlactones
Subclass gamma butyrolactones
Direct Parent gamma butyrolactones
Geometric Descriptor aliphatic heteromonocyclic compounds
Alternative Parents
  • carbonyl compounds
  • enoate esters
  • hemiacetals
  • hydrocarbon derivatives
  • monoalkylamines
  • monocarboxylic acids and derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • oxacyclic compounds
  • tetrahydrofurans
    • Substituents
  • enoate ester
  • carbonyl group
  • tetrahydrofuran
  • carboxylic acid derivative
  • gamma butyrolactone
  • oxacycle
  • alpha,beta-unsaturated carboxylic ester
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • aliphatic heteromonocyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • hemiacetal
  • hydrocarbon derivative
  • primary aliphatic amine
  • organic nitrogen compound
  • organooxygen compound