DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:57:55 UTC
Update Date	2025-03-21 18:05:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00057238
Frequency	55.5
Structure
Chemical Formula	C₁₉H₂₁N₇O₄S
Molecular Mass	443.1376
SMILES	CSCCC(NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O
InChI Key	SIIMVENXBIONFV-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 azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrazines pyrimidones secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds thia fatty acids vinylogous amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl pyrimidone organosulfur compound pteridine benzamide pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether pyrazine methionine or derivatives phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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