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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:07:48 UTC
Update Date2025-03-25 00:56:35 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02219383
Frequency0.5
Structure
Chemical FormulaC20H28O11
Molecular Mass444.1632
SMILESCOc1cc(CC2CCC(=O)O2)cc(OC2OC(C(O)CO)C(O)C(O)C2O)c1OC
InChI KeyNAECYYQATCQHOV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass methoxybenzenes
Direct Parent dimethoxybenzenes
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • acetals
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carboxylic acid esters
  • gamma butyrolactones
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • primary alcohols
  • secondary alcohols
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • carbonyl group
  • ether
  • aromatic heteromonocyclic compound
  • monosaccharide
  • alkyl aryl ether
  • carboxylic acid derivative
  • lactone
  • dimethoxybenzene
  • saccharide
  • organic oxide
  • acetal
  • o-dimethoxybenzene
  • oxane
  • primary alcohol
  • organoheterocyclic compound
  • alcohol
  • tetrahydrofuran
  • gamma butyrolactone
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • anisole
  • carboxylic acid ester
  • secondary alcohol
  • hydrocarbon derivative
  • phenoxy compound
  • organooxygen compound