DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:22 UTC
Update Date	2025-03-21 18:37:02 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00113634
Frequency	23.3
Structure
Chemical Formula	C₁₉H₂₁N₇O₄
Molecular Mass	411.1655
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N3CCCC3C(=O)O)cc1)=N2
InChI Key	FSAFYACQVJNGHA-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	n-acyl-alpha amino acids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzamides benzoyl derivatives carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives ketimines monocarboxylic acids and derivatives n-acylpyrrolidines organic oxides organopnictogen compounds phenylalkylamines primary amines proline and derivatives propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones pyrrolidine carboxylic acids secondary alkylarylamines tertiary carboxylic acid amides vinylogous amides
Substituents	ketimine monocyclic benzene moiety carbonyl group carboxylic acid amino acid imine n-acylpyrrolidine benzoyl pyrimidone pteridine benzamide pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound pyrrolidine carboxylic acid tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound proline or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound benzoic acid or derivatives organic 1,3-dipolar compound secondary amine carboxamide group secondary aliphatic/aromatic amine monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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