DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:54 UTC
Update Date	2025-03-21 18:35:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00105212
Frequency	25.7
Structure
Chemical Formula	C₁₄H₁₇IN₂O₄
Molecular Mass	404.0233
SMILES	NC(Cc1ccc(O)c(I)c1)C(=O)N1CCCC1C(=O)O
InChI Key	ZZHVDSTUAWKHTF-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 heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives aryl iodides azacyclic compounds carbonyl compounds carboxylic acids halophenols hydrocarbon derivatives iodobenzenes monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines o-iodophenols organic oxides organoiodides organonitrogen compounds organopnictogen compounds proline and derivatives pyrrolidine carboxylic acids tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organohalogen compound iodobenzene organoiodide organic oxide pyrrolidine carboxylic acid tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives proline or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid 2-iodophenol carboxamide group aryl halide alpha-dipeptide 2-halophenol monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid primary aliphatic amine aryl iodide organic nitrogen compound halobenzene organooxygen compound

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