DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:51:35 UTC
Update Date	2025-03-21 18:03:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00042320
Frequency	86.2
Structure
Chemical Formula	C₁₈H₂₃N₇O₅
Molecular Mass	417.1761
SMILES	CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CO)C(=O)O)cc1
InChI Key	CEMACKPJSFRDME-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 beta hydroxy acids and 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 alcohols primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides serine and derivatives vinylogous amides
Substituents	lactam carboxylic acid amino acid or derivatives benzoyl alpha-amino acid or derivatives beta-hydroxy acid organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound secondary aliphatic/aromatic amine secondary carboxylic acid amide hydrocarbon derivative primary amine amine carbonyl group amino acid pyrimidone carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organopnictogen compound dialkylarylamine primary alcohol imidolactam tertiary amine hippuric acid or derivatives hydroxy acid secondary amine carboxamide group monocarboxylic acid or derivatives organic oxygen compound phenylalkylamine organic nitrogen compound serine or derivatives organooxygen compound

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