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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:44:26 UTC
Update Date2025-03-25 00:48:02 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02165758
Frequency0.5
Structure
Chemical FormulaC13H16O3
Molecular Mass220.1099
SMILESCC1C(O)CC(=O)OC1Cc1ccccc1
InChI KeyLQMFRYCARDLYRQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classlactones
Subclass delta valerolactones
Direct Parent delta valerolactones
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • benzene and substituted derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • secondary alcohols
    • Substituents
  • alcohol
  • monocyclic benzene moiety
  • carbonyl group
  • aromatic heteromonocyclic compound
  • delta valerolactone
  • carboxylic acid derivative
  • oxacycle
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • oxane
  • delta_valerolactone
  • organooxygen compound