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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:44:29 UTC
Update Date2025-03-25 00:48:03 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02165863
Frequency0.5
Structure
Chemical FormulaC20H25ClO7
Molecular Mass412.1289
SMILESCC1C(Oc2cc(CC3CCC(=O)O3)cc(Cl)c2O)OC(C(=O)O)C(C)C1C
InChI KeyPHDVBLUANZYQOB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classpyrans
Subclass pyran carboxylic acids and derivatives
Direct Parent pyran carboxylic acids
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • acetals
  • aryl chlorides
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • chlorobenzenes
  • dicarboxylic acids and derivatives
  • gamma butyrolactones
  • halophenols
  • hydrocarbon derivatives
  • o-chlorophenols
  • organic oxides
  • organochlorides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • organochloride
  • carboxylic acid derivative
  • organohalogen compound
  • lactone
  • organic oxide
  • acetal
  • oxane
  • aryl chloride
  • 2-chlorophenol
  • chlorobenzene
  • pyran carboxylic acid or derivatives
  • tetrahydrofuran
  • gamma butyrolactone
  • aryl halide
  • 2-halophenol
  • oxacycle
  • organic oxygen compound
  • carboxylic acid ester
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • halobenzene
  • phenoxy compound
  • organooxygen compound