DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:53:40 UTC
Update Date	2025-03-21 18:03:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00047391
Frequency	70.3
Structure
Chemical Formula	C₂₀H₂₇N₇O₄
Molecular Mass	429.2125
SMILES	CC(C)C(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2C)cc1)C(=O)O
InChI Key	SZXLTJFSGNANDC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	hippuric acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines heteroaromatic compounds hydrocarbon derivatives imidolactams lactams monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides valine and derivatives vinylogous amides
Substituents	carbonyl group lactam carboxylic acid amino acid or derivatives amino acid benzoyl pyrimidone alpha-amino acid or derivatives carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine imidolactam tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives valine or derivatives heteroaromatic compound secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound phenylalkylamine hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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