DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:56:32 UTC
Update Date	2025-03-21 18:04:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00053980
Frequency	59.8
Structure
Chemical Formula	C₁₈H₁₈N₈O₅
Molecular Mass	426.14
SMILES	NC(=O)CC(NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O
InChI Key	FYMXAUUDSZSINI-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	asparagine and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids fatty amides heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines primary carboxylic acid amides pterins and derivatives pyrazines pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid amino acid fatty amide benzoyl pyrimidone pteridine benzamide pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound asparagine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound pyrazine phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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