DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:09 UTC
Update Date	2025-03-25 00:47:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02160506
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₂N₆O₆
Molecular Mass	430.1601
SMILES	Nc1cc2n(c(=O)n1)CC(CNc1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1)CN2
InChI Key	XXKAQCWEISTSBC-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	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidolactams n-acyl-alpha amino acids organic carbonic acids and derivatives organic oxides organopnictogen compounds phenylalkylamines primary amines pyrimidones secondary alkylarylamines secondary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl pyrimidone benzamide pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound imidolactam organoheterocyclic compound n-acyl-alpha amino acid or derivatives carbonic acid derivative azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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