DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:23:08 UTC
Update Date	2025-03-21 18:37:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00117968
Frequency	22.2
Structure
Chemical Formula	C₂₄H₂₈N₈O₉
Molecular Mass	572.1979
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1)=N2
InChI Key	WZFWQRYNXSDFMH-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	dipeptides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids glutamic acid and derivatives glutamine and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives ketimines n-acyl amines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides tricarboxylic acids and derivatives vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid glutamine or derivatives amino acid or derivatives benzoyl alpha-amino acid or derivatives pteridine organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound organic 1,3-dipolar compound glutamic acid or derivatives secondary aliphatic/aromatic amine alpha-dipeptide secondary carboxylic acid amide hydrocarbon derivative primary amine amine fatty acyl ketimine carbonyl group amino acid imine fatty amide pyrimidone tricarboxylic acid or derivatives benzamide pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organopnictogen compound hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group n-acyl-amine organic oxygen compound phenylalkylamine benzenoid organic nitrogen compound organooxygen compound

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