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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:49:45 UTC
Update Date2025-03-25 00:49:59 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02177981
Frequency0.5
Structure
Chemical FormulaC9H16O4
Molecular Mass188.1049
SMILESCOC(=O)C(C)C(=O)C(O)C(C)C
InChI KeyJGAVBGMLWJQFHN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classketo acids and derivatives
Subclass beta-keto acids and derivatives
Direct Parent beta-keto acids and derivatives
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • 1,3-dicarbonyl compounds
  • acyloins
  • alpha-hydroxy ketones
  • fatty acid esters
  • hydrocarbon derivatives
  • methyl esters
  • monocarboxylic acids and derivatives
  • organic oxides
  • secondary alcohols
    • Substituents
  • alcohol
  • fatty acyl
  • aliphatic acyclic compound
  • carbonyl group
  • alpha-hydroxy ketone
  • carboxylic acid derivative
  • beta-keto acid
  • ketone
  • fatty acid ester
  • organic oxide
  • monocarboxylic acid or derivatives
  • methyl ester
  • organic oxygen compound
  • acyloin
  • carboxylic acid ester
  • secondary alcohol
  • hydrocarbon derivative
  • 1,3-dicarbonyl compound
  • organooxygen compound