DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:14:06 UTC
Update Date	2025-03-21 18:33:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00095871
Frequency	28.9
Structure
Chemical Formula	C₂₀H₂₀BrN₃O₃
Molecular Mass	429.0688
SMILES	NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	ZLSPNGZZJVEUND-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 amphetamines and derivatives aryl bromides azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids fatty amides heteroaromatic compounds hydrocarbon derivatives indoles monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organobromides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids pyrroles secondary carboxylic acid amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid indole fatty amide alpha-amino acid or derivatives organohalogen compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid heteroaromatic compound indole or derivatives carboxamide group aryl halide alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound pyrrole organobromide hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound aryl bromide organooxygen compound

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