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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:59:54 UTC
Update Date2025-03-25 00:53:39 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02201053
Frequency0.5
Structure
Chemical FormulaC20H28O11
Molecular Mass444.1632
SMILESCOc1cc(CC2CCC(=O)O2)cc(OC)c1OC1C(O)C(O)C(O)C(C(O)O)C1O
InChI KeyTUFPKALRUPUSJS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass methoxybenzenes
Direct Parent dimethoxybenzenes
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carbonyl hydrates
  • carboxylic acid esters
  • cyclitols and derivatives
  • cyclohexanols
  • gamma butyrolactones
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • oxacyclic compounds
  • phenoxy compounds
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • carbonyl group
  • ether
  • carbonyl hydrate
  • aromatic heteromonocyclic compound
  • alkyl aryl ether
  • carboxylic acid derivative
  • lactone
  • dimethoxybenzene
  • organic oxide
  • organoheterocyclic compound
  • alcohol
  • tetrahydrofuran
  • cyclohexanol
  • cyclitol or derivatives
  • cyclic alcohol
  • gamma butyrolactone
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • m-dimethoxybenzene
  • anisole
  • carboxylic acid ester
  • secondary alcohol
  • hydrocarbon derivative
  • phenoxy compound
  • organooxygen compound