DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:03:46 UTC
Update Date	2025-03-21 18:28:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00071149
Frequency	42.2
Structure
Chemical Formula	C₂₀H₂₅N₇O₄
Molecular Mass	427.1968
SMILES	CCC(C)C(NC(=O)c1ccc(NCC2=Nc3c([nH]c(N)nc3=O)NC2)cc1)C(=O)O
InChI Key	XZNNOANCDHKFFV-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	isoleucine and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives 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 monocyclic benzene moiety carbonyl group carboxylic acid amino acid imine benzoyl pyrimidone pteridine benzamide pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound isoleucine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin 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 monocarboxylic acid or derivatives organic oxygen compound phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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