DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:50 UTC
Update Date	2025-03-25 00:59:30 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02237466
Frequency	0.5
Structure
Chemical Formula	C₁₈H₁₉N₅O₆
Molecular Mass	401.1335
SMILES	Nc1nc(=O)c2c([nH]1)CCN(c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1)C2
InChI Key	BGQFUYJKABSPPG-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 aminobenzamides aniline and substituted anilines aralkylamines azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds primary amines pyridines and derivatives pyridopyrimidines pyrimidones secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl pyrimidone aralkylamine benzamide pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid pyridopyrimidine organopnictogen compound dialkylarylamine aminobenzoic acid or derivatives tertiary amine 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 benzoic acid or derivatives carboxamide group aminobenzamide secondary carboxylic acid amide pyridine organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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