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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:38:06 UTC
Update Date2025-03-21 17:57:55 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00011067
Frequency420.5
Structure
Chemical FormulaC21H28O7
Molecular Mass392.1835
SMILESCOc1cc(CC2CCC(=O)O2)ccc1OC1OC(C(=O)O)C(C)C(C)C1C
InChI KeyXEQJYJFTVLQYIU-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
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • gamma butyrolactones
  • hydrocarbon derivatives
  • methoxybenzenes
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • alkyl aryl ether
  • carboxylic acid derivative
  • lactone
  • organic oxide
  • acetal
  • oxane
  • pyran carboxylic acid or derivatives
  • tetrahydrofuran
  • methoxybenzene
  • gamma butyrolactone
  • oxacycle
  • organic oxygen compound
  • anisole
  • carboxylic acid ester
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • organooxygen compound