DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:17:20 UTC
Update Date	2025-03-25 01:00:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02240874
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₇N₇O₅
Molecular Mass	457.2074
SMILES	CC(C)C(O)C(NC(=O)c1ccc(N2CC3CNc4nc(N)[nH]c(=O)c4N3C2)cc1)C(=O)O
InChI Key	TXZJNTAAJLDMDZ-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	leucine 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 hippuric acids and derivatives hydrocarbon derivatives imidazopyrazines imidolactams lactams monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines primary amines pterins and derivatives pyrimidones secondary alcohols secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	imidazolidine monocyclic benzene moiety lactam carboxylic acid phenylimidazolidine imidazopyrazine benzoyl 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 benzamide pyrimidine organic oxide aromatic heteropolycyclic compound leucine or derivatives organopnictogen compound dialkylarylamine imidolactam hippuric acid or derivatives aniline or substituted anilines benzoic acid or derivatives hydroxy acid secondary amine carboxamide group monocarboxylic acid or derivatives organic oxygen compound secondary alcohol benzenoid organic nitrogen compound organooxygen compound

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