DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:30:32 UTC
Update Date	2025-03-21 18:41:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00135267
Frequency	18.6
Structure
Chemical Formula	C₂₂H₂₈N₈O₇
Molecular Mass	516.2081
SMILES	CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O)cc1
InChI Key	IALYULSFVMNBKI-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	acyl glycines
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dicarboxylic acids and derivatives dipeptides glutamic acid and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidolactams lactams n-acyl amines organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety lactam carboxylic acid benzoyl alpha peptide organonitrogen compound alpha-amino acid organoheterocyclic compound vinylogous amide pterin alpha-amino acid amide azacycle heteroaromatic compound glutamic acid or derivatives n-acylglycine secondary aliphatic/aromatic amine alpha-dipeptide secondary carboxylic acid amide dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine fatty acyl carbonyl group amino acid fatty amide pyrimidone benzamide pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organopnictogen compound dialkylarylamine imidolactam tertiary amine 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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