DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:10:29 UTC
Update Date	2025-03-21 18:31:43 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00087199
Frequency	32.6
Structure
Chemical Formula	C₁₈H₁₉N₇O₆
Molecular Mass	429.1397
SMILES	Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)NC(C(=O)O)C(=O)O)cc3)CC1CN2
InChI Key	XXJWXGKUJZOZTQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	hippuric acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,3-dicarbonyl compounds alpha amino acids amino acids aniline and substituted anilines azacyclic compounds benzoyl derivatives carboxylic acids dialkylarylamines dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazopyrazines imidolactams lactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	imidazolidine carbonyl group lactam carboxylic acid phenylimidazolidine imidazopyrazine amino acid or derivatives amino acid benzoyl pyrimidone alpha-amino acid or derivatives carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine imidolactam organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives aniline or substituted anilines heteroaromatic compound secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative primary amine organic nitrogen compound 1,3-dicarbonyl compound amine organooxygen compound

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