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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:27:23 UTC
Update Date2025-03-21 18:39:59 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00127991
Frequency19.9
Structure
Chemical FormulaC21H20ClI2NO10
Molecular Mass734.8865
SMILESNC(Cc1cc(I)c(Oc2ccc(Cl)cc2OC2OC(C(=O)O)C(O)C(O)C2O)c(I)c1)C(=O)O
InChI KeyIARAZNFOIFYAPF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classcarboxylic acids and derivatives
Subclass amino acids, peptides, and analogues
Direct Parent phenylalanine and derivatives
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • acetals
  • alpha amino acids
  • amphetamines and derivatives
  • aryl chlorides
  • aryl iodides
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • chlorobenzenes
  • diarylethers
  • dicarboxylic acids and derivatives
  • diphenylethers
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • iodobenzenes
  • monoalkylamines
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • organochlorides
  • organoiodides
  • organonitrogen compounds
  • organopnictogen compounds
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • phenylpropanoic acids
  • pyran carboxylic acids
  • secondary alcohols
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carboxylic acid
  • organochloride
  • o-glucuronide
  • monosaccharide
  • iodobenzene
  • pyran carboxylic acid
  • organoiodide
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • acetal
  • organonitrogen compound
  • alpha-amino acid
  • oxane
  • organoheterocyclic compound
  • aryl chloride
  • chlorobenzene
  • alcohol
  • aryl halide
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • primary aliphatic amine
  • halobenzene
  • phenoxy compound
  • diaryl ether
  • carbonyl group
  • ether
  • glucuronic acid or derivatives
  • aromatic heteromonocyclic compound
  • 3-phenylpropanoic-acid
  • organohalogen compound
  • organic oxide
  • organopnictogen compound
  • amphetamine or derivatives
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • oxacycle
  • phenylalanine or derivatives
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • benzenoid
  • aryl iodide
  • organic nitrogen compound
  • diphenylether
  • organooxygen compound