DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:58:02 UTC
Update Date	2025-03-21 18:05:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00057496
Frequency	55.2
Structure
Chemical Formula	C₁₆H₁₈BrN₃O₃
Molecular Mass	379.0532
SMILES	NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)N1CCCC1C(=O)O
InChI Key	VILPCURZDVLBJW-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 heteropolycyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids aryl bromides azacyclic compounds benzenoids carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives indoles monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organobromides organonitrogen compounds organopnictogen compounds proline and derivatives pyrroles pyrrolidine carboxylic acids tertiary carboxylic acid amides
Substituents	carbonyl group carboxylic acid indole n-acylpyrrolidine alpha-amino acid or derivatives organohalogen compound organic oxide aromatic heteropolycyclic compound pyrrolidine carboxylic acid tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid heteroaromatic compound indole or derivatives carboxamide group aryl halide alpha-dipeptide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound pyrrole organobromide hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound aryl bromide organooxygen compound

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