DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:09:11 UTC
Update Date	2025-03-21 18:31:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00084200
Frequency	48.9
Structure
Chemical Formula	C₁₈H₂₀N₆O₆
Molecular Mass	416.1444
SMILES	Nc1nc(=O)c2c([nH]1)NCN(c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChI Key	DGIGEOOERHUJJA-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 n-acyl-alpha amino acids organic oxides organopnictogen compounds primary amines pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl pyrimidone benzamide pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide azacycle n-acyl-alpha-amino acid hippuric acid or derivatives aniline or substituted anilines heteroaromatic compound benzoic acid or derivatives glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine 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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