DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:19:09 UTC
Update Date	2025-03-21 18:35:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00108292
Frequency	24.8
Structure
Chemical Formula	C₂₁H₂₅N₇O₆
Molecular Mass	471.1866
SMILES	Nc1nc2c(c(=O)[nH]1)NC1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CN2
InChI Key	PMYPLMPVEICWCR-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	1,4-diazepines 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 pyrimidodiazepines pyrimidones pyrroles 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 para-diazepine 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 organopnictogen compound pyrimidodiazepine dialkylarylamine pyrrolidine imidolactam tertiary amine 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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