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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:53:38 UTC
Update Date2025-03-25 00:51:25 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02186818
Frequency0.5
Structure
Chemical FormulaC20H20I3NO8
Molecular Mass782.8323
SMILESNCCc1cc(I)c(Oc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c(I)c2)c(I)c1
InChI KeyJWZCDKRZRRNYMY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent o-glucuronides
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • acetals
  • aryl iodides
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • diarylethers
  • diphenylethers
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • iodobenzenes
  • monoalkylamines
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • organoiodides
  • organonitrogen compounds
  • organopnictogen compounds
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • diaryl ether
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • o-glucuronide
  • monosaccharide
  • carboxylic acid derivative
  • organohalogen compound
  • iodobenzene
  • pyran carboxylic acid
  • organoiodide
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • organonitrogen compound
  • organopnictogen compound
  • oxane
  • organoheterocyclic compound
  • alcohol
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • aryl halide
  • oxacycle
  • monocarboxylic acid or derivatives
  • pyran
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • primary aliphatic amine
  • aryl iodide
  • organic nitrogen compound
  • halobenzene
  • phenoxy compound
  • diphenylether