DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:27:06 UTC
Update Date	2025-03-21 18:39:48 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00127273
Frequency	33.1
Structure
Chemical Formula	C₂₀H₂₂N₆O₆
Molecular Mass	442.1601
SMILES	Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1C2
InChI Key	JHXCVRTUOXSJQX-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 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 lactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines primary amines pyrimidones pyrroles pyrrolopyrimidines secondary carboxylic acid amides
Substituents	imidazolidine monocyclic benzene moiety carbonyl group lactam carboxylic acid phenylimidazolidine amino acid benzoyl pyrimidone benzamide pyrimidine pyrrolopyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid hippuric acid or derivatives aniline or substituted anilines heteroaromatic compound benzoic acid or derivatives glutamic acid or derivatives carboxamide group secondary carboxylic acid amide organic oxygen compound pyrrole dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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