DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:16:00 UTC
Update Date	2025-03-25 00:59:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02237845
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₁N₇O₇
Molecular Mass	459.1502
SMILES	Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)NC(CC(=O)O)C(=O)O)c(O)c3)CC1CN2
InChI Key	MJTCJBYOLZVCJK-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	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 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 imidazopyrazines imidolactams lactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines primary amines pterins and derivatives pyrimidones salicylamides secondary alkylarylamines secondary carboxylic acid amides vinylogous acids vinylogous amides m-aminophenols
Substituents	imidazolidine monocyclic benzene moiety m-aminophenol lactam carboxylic acid phenylimidazolidine imidazopyrazine benzoyl organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound secondary aliphatic/aromatic amine secondary carboxylic acid amide vinylogous acid salicylic acid or derivatives aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative primary amine amine carbonyl group amino acid 1-hydroxy-2-unsubstituted benzenoid pyrimidone benzamide pyrimidine organic oxide aromatic heteropolycyclic compound organopnictogen compound dialkylarylamine imidolactam hippuric acid or derivatives aniline or substituted anilines aminophenol benzoic acid or derivatives 1-hydroxy-4-unsubstituted benzenoid secondary amine carboxamide group salicylamide organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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