DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:52:24 UTC
Update Date	2025-03-21 18:03:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00044334
Frequency	76.3
Structure
Chemical Formula	C₁₈H₂₁N₇O₅
Molecular Mass	415.1604
SMILES	Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)NC(CO)C(=O)O)cc3)CC1CN2
InChI Key	JTQBTIQFZISLSP-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	alpha amino acids amino acids aniline and substituted anilines azacyclic compounds benzoyl derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dialkylarylamines heteroaromatic compounds hydrocarbon derivatives imidazopyrazines imidolactams lactams monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines primary alcohols primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides serine and derivatives vinylogous amides
Substituents	imidazolidine lactam carboxylic acid phenylimidazolidine imidazopyrazine amino acid or derivatives benzoyl alpha-amino acid or derivatives beta-hydroxy acid organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound secondary aliphatic/aromatic amine secondary carboxylic acid amide hydrocarbon derivative primary amine amine carbonyl group amino acid pyrimidone carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound organopnictogen compound dialkylarylamine primary alcohol imidolactam hippuric acid or derivatives aniline or substituted anilines hydroxy acid secondary amine carboxamide group monocarboxylic acid or derivatives organic oxygen compound organic nitrogen compound serine or derivatives organooxygen compound

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