DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:03 UTC
Update Date	2025-03-21 18:40:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00131950
Frequency	30.7
Structure
Chemical Formula	C₂₀H₂₁N₉O₄
Molecular Mass	451.1716
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(Cc3c[nH]cn3)C(=O)O)cc1)=N2
InChI Key	NGNBSBRQBHOKFD-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 heteroaromatic compounds hydrocarbon derivatives imidazoles ketimines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	ketimine carbonyl group carboxylic acid amino acid or derivatives amino acid imine benzoyl pyrimidone alpha-amino acid or derivatives pteridine carboxylic acid derivative pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound azole n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound organic 1,3-dipolar 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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