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Record Information
HMDB Statuspredicted
Creation Date2024-02-21 14:43:11 UTC
Update Date2025-03-25 00:47:36 UTC
HMDB IDHMDB0135547
Metabolite Identification
DeepMet IDDMID02162845
Name3,4,5-trihydroxy-6-[3-(2-oxo-3-phenylpropyl)phenoxy]oxane-2-carboxylic acid
Frequency0.5
Structure
Chemical FormulaC21H22O8
Molecular Mass402.1315
SMILESO=C(Cc1ccccc1)Cc1cccc(OC2OC(C(=O)O)C(O)C(O)C2O)c1
InChI KeyFBDJCDIPCCKXSI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classlinear 1,3-diarylpropanoids
Subclass linear 1,3-diarylpropanoids
Direct Parent linear 1,3-diarylpropanoids
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • acetals
  • beta hydroxy acids and derivatives
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • ketones
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • glucuronic acid or derivatives
  • aromatic heteromonocyclic compound
  • o-glucuronide
  • monosaccharide
  • carboxylic acid derivative
  • pyran carboxylic acid
  • ketone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • organic oxide
  • acetal
  • oxane
  • organoheterocyclic compound
  • alcohol
  • linear 1,3-diarylpropanoid
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • organooxygen compound