DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:59:29 UTC
Update Date	2025-03-21 18:06:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00060959
Frequency	51.2
Structure
Chemical Formula	C₂₁H₂₈N₈O₆
Molecular Mass	488.2132
SMILES	CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(N)C(=O)O)C(=O)O)cc1
InChI Key	PEMTYYBHXVXGBA-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 azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dicarboxylic acids and derivatives heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives imidolactams lactams medium-chain fatty acids monoalkylamines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	lactam carboxylic acid 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 aliphatic amine primary amine amine fatty acyl carbonyl group amino acid heterocyclic fatty acid fatty acid pyrimidone carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organopnictogen compound medium-chain fatty acid dialkylarylamine imidolactam tertiary amine hippuric acid or derivatives secondary amine carboxamide group amino fatty acid organic oxygen compound phenylalkylamine organic nitrogen compound organooxygen compound

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