DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:31:13 UTC
Update Date	2025-03-21 18:41:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00136821
Frequency	29.3
Structure
Chemical Formula	C₁₈H₂₀N₈O₅
Molecular Mass	428.1557
SMILES	Nc1nc(N)c2c(n1)NCC(CNc1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1)=N2
InChI Key	JFGSXKNCPFSVDP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	aspartic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidolactams ketimines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pteridines and derivatives pyrimidines and pyrimidine derivatives secondary alkylarylamines secondary carboxylic acid amides
Substituents	ketimine monocyclic benzene moiety carbonyl group carboxylic acid amino acid imine benzoyl pteridine benzamide pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound imidolactam organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives organic 1,3-dipolar compound secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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