DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:20:25 UTC
Update Date	2025-03-21 18:36:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00111381
Frequency	23.9
Structure
Chemical Formula	C₂₀H₂₅N₇O₄S
Molecular Mass	459.1689
SMILES	CSCCC(NC(=O)c1ccc(N2CC3CNc4nc(N)[nH]c(=O)c4N3C2)cc1)C(=O)O
InChI Key	KVQNWLPCXOCUAV-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	methionine and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids aniline and substituted anilines azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dialkylthioethers fatty acyls heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidazopyrazines imidolactams lactams monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylimidazolidines primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds thia fatty acids vinylogous amides
Substituents	imidazolidine monocyclic benzene moiety lactam carboxylic acid phenylimidazolidine imidazopyrazine benzoyl organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound secondary aliphatic/aromatic amine secondary carboxylic acid amide thioether methionine or derivatives hydrocarbon derivative primary amine amine fatty acyl carbonyl group amino acid pyrimidone organosulfur compound benzamide pyrimidine organic oxide aromatic heteropolycyclic compound organopnictogen compound dialkylarylamine imidolactam hippuric acid or derivatives aniline or substituted anilines benzoic acid or derivatives secondary amine carboxamide group monocarboxylic acid or derivatives thia fatty acid organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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