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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:54:22 UTC
Update Date2025-03-21 18:04:11 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00049032
Frequency67.4
Structure
Chemical FormulaC21H13I6NO8S
Molecular Mass1200.463
SMILESNC(Cc1cc(I)c(Oc2cc(I)c(Oc3cc(I)c(OS(=O)(=O)O)c(I)c3)c(I)c2)c(I)c1)C(=O)O
InChI KeyPLMOOHFBHQLWBO-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 homomonocyclic compounds
Alternative Parents
  • alpha amino acids
  • amphetamines and derivatives
  • aryl iodides
  • carbonyl compounds
  • carboxylic acids
  • diarylethers
  • diphenylethers
  • hydrocarbon derivatives
  • iodobenzenes
  • monoalkylamines
  • monocarboxylic acids and derivatives
  • organic oxides
  • organoiodides
  • organonitrogen compounds
  • organopnictogen compounds
  • phenol ethers
  • phenoxy compounds
  • phenylpropanoic acids
  • phenylsulfates
  • sulfuric acid monoesters
    • Substituents
  • diaryl ether
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • ether
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • organohalogen compound
  • iodobenzene
  • organoiodide
  • phenylsulfate
  • organic oxide
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • arylsulfate
  • amphetamine or derivatives
  • organic sulfuric acid or derivatives
  • aryl halide
  • aromatic homomonocyclic compound
  • monocarboxylic acid or derivatives
  • phenylalanine or derivatives
  • organic oxygen compound
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • primary aliphatic amine
  • aryl iodide
  • organic nitrogen compound
  • halobenzene
  • phenoxy compound
  • sulfuric acid ester
  • diphenylether
  • organooxygen compound