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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:44:29 UTC
Update Date2025-03-25 00:48:04 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02165858
Frequency0.5
Structure
Chemical FormulaC21H30O7
Molecular Mass394.1992
SMILESCC1C(Oc2cc(O)cc(CC3CCCC(=O)O3)c2)OC(C(O)O)C(C)C1C
InChI KeyPIQIKKDIXDAESQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenol ethers
Subclass phenol ethers
Direct Parent phenol ethers
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • acetals
  • carbonyl compounds
  • carbonyl hydrates
  • carboxylic acid esters
  • delta valerolactones
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • carbonyl hydrate
  • aromatic heteromonocyclic compound
  • delta valerolactone
  • 1-hydroxy-2-unsubstituted benzenoid
  • carboxylic acid derivative
  • lactone
  • organic oxide
  • acetal
  • oxane
  • delta_valerolactone
  • organoheterocyclic compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • phenol
  • hydrocarbon derivative
  • phenoxy compound
  • organooxygen compound