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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:00:49 UTC
Update Date2025-03-25 00:53:57 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02203092
Frequency0.5
Structure
Chemical FormulaC12H12O5
Molecular Mass236.0685
SMILESO=C1CCC(C2Cc3cc(O)c(O)cc3O2)O1
InChI KeyBREUCABTUVGPFH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classcoumarans
Subclass coumarans
Direct Parent coumarans
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl aryl ethers
  • benzenoids
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • oxacyclic compounds
  • tetrahydrofurans
    • Substituents
  • carbonyl group
  • ether
  • tetrahydrofuran
  • 1-hydroxy-2-unsubstituted benzenoid
  • alkyl aryl ether
  • carboxylic acid derivative
  • gamma butyrolactone
  • lactone
  • oxacycle
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • aromatic heteropolycyclic compound
  • carboxylic acid ester
  • hydrocarbon derivative
  • benzenoid
  • coumaran
  • organooxygen compound