DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:11:53 UTC
Update Date	2025-03-21 18:32:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00090489
Frequency	31.1
Structure
Chemical Formula	C₂₁H₂₅N₇O₆
Molecular Mass	471.1866
SMILES	Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)cc3)CC1CN2
InChI Key	RWKCMIFJDWXNKC-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 amino fatty acids aniline and substituted anilines azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dicarboxylic acids and derivatives heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives imidazopyrazines imidolactams lactams medium-chain fatty acids n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	imidazolidine lactam carboxylic acid phenylimidazolidine imidazopyrazine amino acid or derivatives benzoyl alpha-amino acid or derivatives 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 secondary aliphatic/aromatic amine secondary carboxylic acid amide dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine fatty acyl carbonyl group amino acid heterocyclic fatty acid fatty acid pyrimidone carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound organopnictogen compound medium-chain fatty acid dialkylarylamine imidolactam hippuric acid or derivatives aniline or substituted anilines secondary amine carboxamide group amino fatty acid organic oxygen compound organic nitrogen compound organooxygen compound

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