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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:21:07 UTC
Update Date2025-03-25 01:01:29 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02249661
Frequency0.5
Structure
Chemical FormulaC14H18O4
Molecular Mass250.1205
SMILESCc1ccc(C2OC(=O)CC2O)c(C(C)C)c1O
InChI KeyDHAAGNIGVWYFFN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass cumenes
Direct Parent cumenes
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-4-unsubstituted benzenoids
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • ortho cresols
  • oxacyclic compounds
  • phenylpropanes
  • secondary alcohols
  • tetrahydrofurans
  • toluenes
    • Substituents
  • carbonyl group
  • aromatic heteromonocyclic compound
  • monosaccharide
  • carboxylic acid derivative
  • lactone
  • phenylpropane
  • saccharide
  • organic oxide
  • o-cresol
  • cumene
  • organoheterocyclic compound
  • alcohol
  • tetrahydrofuran
  • 1-hydroxy-4-unsubstituted benzenoid
  • gamma butyrolactone
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • secondary alcohol
  • phenol
  • hydrocarbon derivative
  • toluene
  • organooxygen compound