DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:07 UTC
Update Date	2025-03-21 18:33:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00098348
Frequency	39.8
Structure
Chemical Formula	C₂₁H₂₄N₆O₆
Molecular Mass	456.1757
SMILES	Nc1nc2c(c(=O)[nH]1)C1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CN2
InChI Key	RQJAUJZEWQYMCU-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 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 heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidolactams lactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylpyrrolidines primary amines pyridines and derivatives pyridopyrimidines pyrimidones pyrroles pyrrolopyridines secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety lactam carboxylic acid benzoyl organonitrogen compound alpha-amino acid aminobenzoic acid or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide azacycle n-acyl-alpha-amino acid heteroaromatic compound glutamic acid or derivatives secondary aliphatic/aromatic amine secondary carboxylic acid amide pyridine pyrrole dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine carbonyl group 1-phenylpyrrolidine amino acid pyrimidone benzamide pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine pyridopyrimidine organopnictogen compound dialkylarylamine pyrrolidine imidolactam tertiary amine pyrrolopyridine hippuric acid or derivatives aniline or substituted anilines benzoic acid or derivatives secondary amine carboxamide group aminobenzamide organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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