DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:54:17 UTC
Update Date	2025-03-25 00:51:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02188294
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₃N₃O₃
Molecular Mass	365.1739
SMILES	CC(NC(=O)c1ccc(N2CC3CNc4ccccc4C3C2)cc1)C(=O)O
InChI Key	YYYPECKWVBGTIG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	hippuric acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alanine and derivatives alpha amino acids amino acids aminobenzamides aniline and substituted anilines azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines hydrocarbon derivatives hydroquinolines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylpyrrolidines pyridines and derivatives pyrroles pyrrolopyridines secondary alkylarylamines secondary carboxylic acid amides
Substituents	carbonyl group carboxylic acid 1-phenylpyrrolidine amino acid or derivatives amino acid benzoyl alpha-amino acid or derivatives carboxylic acid derivative organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine pyrrolidine tetrahydroquinoline aminobenzoic acid or derivatives tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle pyrrolopyridine n-acyl-alpha-amino acid hippuric acid or derivatives aniline or substituted anilines secondary amine carboxamide group aminobenzamide secondary aliphatic/aromatic amine secondary carboxylic acid amide monocarboxylic acid or derivatives pyridine organic oxygen compound pyrrole alanine or derivatives hydrocarbon derivative organic nitrogen compound amine organooxygen compound

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