DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:43:08 UTC
Update Date	2025-03-21 17:59:38 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00022344
Frequency	184.2
Structure
Chemical Formula	C₁₈H₂₁N₇O₄
Molecular Mass	399.1655
SMILES	CC(NC(=O)c1ccc(N2CC3CNc4nc(N)[nH]c(=O)c4N3C2)cc1)C(=O)O
InChI Key	TWOUPKCUBDENGM-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	alanine and derivatives alpha amino acids amino acids aniline and substituted anilines azacyclic compounds benzoyl 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 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 monocarboxylic acid or derivatives organic oxygen compound alanine or derivatives hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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