DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:33 UTC
Update Date	2025-03-25 00:51:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02186619
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₂N₆O₆
Molecular Mass	442.1601
SMILES	Nc1cc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)NC(CC(=O)O)C(=O)O)cc3)CC1CN2
InChI Key	XVJFWRJUFIDYJZ-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	2-halopyridines 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 hydroxypyridines imidazopyrazines lactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines polyhalopyridines primary amines pyridinones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	imidazolidine monocyclic benzene moiety carbonyl group lactam carboxylic acid phenylimidazolidine imidazopyrazine amino acid polyhalopyridine benzoyl benzamide organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound 2-halopyridine dialkylarylamine organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide azacycle n-acyl-alpha-amino acid hippuric acid or derivatives aniline or substituted anilines heteroaromatic compound hydroxypyridine benzoic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide pyridine organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary amine organic nitrogen compound pyridinone amine organooxygen compound

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