DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:10:13 UTC
Update Date	2025-03-21 18:31:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00086621
Frequency	32.9
Structure
Chemical Formula	C₁₄H₁₇IN₂O₆
Molecular Mass	436.0131
SMILES	NC(Cc1ccc(O)c(I)c1)C(=O)NC(CCC(=O)O)C(=O)O
InChI Key	AGUBCFQGPXWUAE-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 carbonyl compounds carboxylic acids dicarboxylic acids and derivatives fatty amides glutamic acid and derivatives halophenols hydrocarbon derivatives iodobenzenes monoalkylamines n-acyl-alpha amino acids o-iodophenols organic oxides organoiodides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic 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 glutamic acid or derivatives carboxamide group aryl halide aromatic homomonocyclic compound alpha-dipeptide 2-halophenol secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine aryl iodide organic nitrogen compound halobenzene organooxygen compound

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