DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:45 UTC
Update Date	2025-03-21 18:34:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00099887
Frequency	27.5
Structure
Chemical Formula	C₂₀H₂₁N₇O₆
Molecular Mass	455.1553
SMILES	Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1C=N2
InChI Key	BHJAPJNOACHPNI-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	glutamic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	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 imines lactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary carboxylic acid amides
Substituents	imidazolidine monocyclic benzene moiety carbonyl group lactam carboxylic acid phenylimidazolidine imidazopyrazine amino acid imine benzoyl pyrimidone pteridine benzamide pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine organoheterocyclic compound n-acyl-alpha amino acid or derivatives pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives aniline or substituted anilines heteroaromatic compound benzoic acid or derivatives organic 1,3-dipolar compound glutamic acid or derivatives carboxamide group secondary carboxylic acid amide organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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