DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:26:44 UTC
Update Date	2025-03-21 18:39:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00126407
Frequency	20.2
Structure
Chemical Formula	C₁₃H₁₅IN₂O₆
Molecular Mass	421.9975
SMILES	NC(CC(=O)O)C(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O
InChI Key	QPKLNWDVHXYLQJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	dipeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives aryl iodides aspartic acid and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives halophenols hydrocarbon derivatives iodobenzenes monoalkylamines n-acyl amines n-acyl-alpha amino acids o-iodophenols organic oxides organoiodides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organohalogen compound iodobenzene organoiodide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid 2-iodophenol carboxamide group n-acyl-amine aryl halide aromatic homomonocyclic compound alpha-dipeptide 2-halophenol secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine aryl iodide organic nitrogen compound halobenzene organooxygen compound

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