DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:37:01 UTC
Update Date	2025-03-25 00:45:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02148826
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₃N₃O₅
Molecular Mass	409.1638
SMILES	O=C(O)CC(NC(=O)c1ccc(N2CC3CC2CN3c2ccccc2)cc1)C(=O)O
InChI Key	URKLOYXLNKREHP-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	aspartic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids aminobenzamides aniline and substituted anilines azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids n-arylpiperazines organic oxides organopnictogen compounds phenylpiperazines phenylpyrrolidines pyrroles secondary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 1-phenylpyrrolidine amino acid benzoyl benzamide organic oxide piperazine aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine pyrrolidine aminobenzoic acid or derivatives tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid hippuric acid or derivatives aniline or substituted anilines benzoic acid or derivatives carboxamide group aminobenzamide phenylpiperazine secondary carboxylic acid amide organic oxygen compound 1,4-diazinane pyrrole aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound amine n-arylpiperazine organooxygen compound

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