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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:21:01 UTC
Update Date2025-03-25 01:01:27 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02249445
Frequency0.5
Structure
Chemical FormulaC13H16O6
Molecular Mass268.0947
SMILESCOc1cc(C2CC(=O)OC(CO)C2O)ccc1O
InChI KeyCALITHKXJUSZPQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenols
Subclass methoxyphenols
Direct Parent methoxyphenols
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carboxylic acid esters
  • delta valerolactones
  • hydrocarbon derivatives
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • primary alcohols
  • secondary alcohols
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • aromatic heteromonocyclic compound
  • delta valerolactone
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • alkyl aryl ether
  • carboxylic acid derivative
  • lactone
  • organic oxide
  • oxane
  • primary alcohol
  • delta_valerolactone
  • organoheterocyclic compound
  • alcohol
  • methoxybenzene
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • anisole
  • carboxylic acid ester
  • secondary alcohol
  • hydrocarbon derivative
  • phenoxy compound
  • organooxygen compound