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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:01:49 UTC
Update Date2025-03-25 00:54:18 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02205393
Frequency0.5
Structure
Chemical FormulaC20H19I2NO6
Molecular Mass622.9302
SMILESNC(Cc1cc(I)c(Oc2ccc(O)c(CC3CCC(=O)O3)c2)c(I)c1)C(=O)O
InChI KeyJKCVMDHVUOHXME-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclasslignans, neolignans and related compounds
Classlignan lactones
Subclass lignan lactones
Direct Parent lignan lactones
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alpha amino acids
  • amphetamines and derivatives
  • aryl iodides
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • diarylethers
  • dicarboxylic acids and derivatives
  • diphenylethers
  • gamma butyrolactones
  • hydrocarbon derivatives
  • iodobenzenes
  • monoalkylamines
  • organic oxides
  • organoiodides
  • organonitrogen compounds
  • organopnictogen compounds
  • oxacyclic compounds
  • phenol ethers
  • phenoxy compounds
  • phenylalanine and derivatives
  • phenylpropanoic acids
  • tetrahydrofurans
    • Substituents
  • diaryl ether
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • alpha-amino acid or derivatives
  • carboxylic acid derivative
  • organohalogen compound
  • iodobenzene
  • organoiodide
  • lignan lactone
  • lactone
  • organic oxide
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • organoheterocyclic compound
  • amphetamine or derivatives
  • tetrahydrofuran
  • gamma butyrolactone
  • aryl halide
  • oxacycle
  • phenylalanine or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • primary aliphatic amine
  • aryl iodide
  • organic nitrogen compound
  • halobenzene
  • phenoxy compound
  • diphenylether
  • organooxygen compound