DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:47:17 UTC
Update Date	2025-03-25 00:49:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02172230
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₇N₅O₅
Molecular Mass	441.2012
SMILES	CN1CCN(c2ccc(Nc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2)CC1
InChI Key	BKGAVAVQXHFCPB-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	glutamic acid and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	2-halopyridines alpha amino acids amino acids aminopyridines and derivatives azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives hydroxypyridines imidolactams methylpyridines n-acyl-alpha amino acids n-arylpiperazines n-methylpiperazines organic oxides organopnictogen compounds polyhalopyridines pyridinylpiperazines secondary amines secondary carboxylic acid amides trialkylamines
Substituents	monocyclic benzene moiety carboxylic acid benzoyl organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid n-alkylpiperazine heteroaromatic compound tertiary aliphatic amine glutamic acid or derivatives secondary carboxylic acid amide pyridine dicarboxylic acid or derivatives hydrocarbon derivative amine carbonyl group aromatic heteromonocyclic compound amino acid polyhalopyridine benzamide organic oxide piperazine tertiary aliphatic/aromatic amine pyridinylpiperazine organopnictogen compound 2-halopyridine dialkylarylamine imidolactam aminopyridine tertiary amine hippuric acid or derivatives hydroxypyridine n-methylpiperazine benzoic acid or derivatives methylpyridine secondary amine carboxamide group organic oxygen compound 1,4-diazinane benzenoid organic nitrogen compound n-arylpiperazine organooxygen compound

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