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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:31:08 UTC
Update Date2025-03-21 18:41:53 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00136628
Frequency18.3
Structure
Chemical FormulaC21H28O7
Molecular Mass392.1835
SMILESCC1C(Oc2cccc(CC3CC(O)CC(=O)O3)c2)OC(C(=O)O)C(C)C1C
InChI KeyPDOOQANZBJXYST-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
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • delta valerolactones
  • dicarboxylic acids and derivatives
  • hydrocarbon derivatives
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • secondary alcohols
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • delta valerolactone
  • carboxylic acid derivative
  • lactone
  • organic oxide
  • acetal
  • oxane
  • delta_valerolactone
  • alcohol
  • pyran carboxylic acid or derivatives
  • oxacycle
  • organic oxygen compound
  • carboxylic acid ester
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • organooxygen compound