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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 11:15:38 UTC
Update Date2025-03-24 21:06:04 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID01671551
Frequency0.7
Structure
Chemical FormulaC21H13I6NO7S
Molecular Mass1184.4681
SMILESNC(Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)c3cc(I)c(O)c(I)c3)c(I)c2)c(I)c1)C(=O)O
InChI KeyPPJSRXJBUBZPCW-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
  • arylsulfonic acids and derivatives
  • benzenesulfonate esters
  • benzenesulfonyl compounds
  • carbonyl compounds
  • carboxylic acids
  • diarylethers
  • diphenylethers
  • halophenols
  • hydrocarbon derivatives
  • iodobenzenes
  • monoalkylamines
  • monocarboxylic acids and derivatives
  • o-iodophenols
  • organic oxides
  • organoiodides
  • organonitrogen compounds
  • organopnictogen compounds
  • organosulfonic acid esters
  • phenol ethers
  • phenoxy compounds
  • phenylpropanoic acids
  • sulfonyls
    • Substituents
  • diaryl ether
  • phenol ether
  • organosulfonic acid or derivatives
  • monocyclic benzene moiety
  • benzenesulfonate ester
  • carbonyl group
  • ether
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • benzenesulfonate
  • organosulfur compound
  • organohalogen compound
  • iodobenzene
  • organoiodide
  • organic oxide
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • amphetamine or derivatives
  • benzenesulfonyl group
  • 2-iodophenol
  • organosulfonic acid ester
  • aryl halide
  • aromatic homomonocyclic compound
  • 2-halophenol
  • monocarboxylic acid or derivatives
  • sulfonyl
  • phenylalanine or derivatives
  • organic oxygen compound
  • arylsulfonic acid or derivatives
  • organic sulfonic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • primary aliphatic amine
  • aryl iodide
  • organic nitrogen compound
  • halobenzene
  • phenoxy compound
  • diphenylether
  • organooxygen compound