DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:16 UTC
Update Date	2025-03-25 00:56:45 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02220509
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₇N₃O₄S
Molecular Mass	311.094
SMILES	CSCCC(NC(=O)CNC(=O)c1ccccn1)C(=O)O
InChI Key	CLJAGNGQQRVPQB-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	dipeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	2-halopyridines 2-heteroaryl carboxamides alpha amino acid amides alpha amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxypyridines methionine and derivatives methylpyridines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds pyridinecarboxylic acids and derivatives secondary carboxylic acid amides sulfenyl compounds thia fatty acids
Substituents	pyridine carboxylic acid or derivatives fatty acyl carbonyl group carboxylic acid aromatic heteromonocyclic compound alpha-amino acid or derivatives organosulfur compound 2-heteroaryl carboxamide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound 2-halopyridine organoheterocyclic compound n-acyl-alpha amino acid or derivatives sulfenyl compound alpha-amino acid amide azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound hydroxypyridine methylpyridine carboxamide group n-substituted-alpha-amino acid alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid pyridine organic oxygen compound thioether methionine or derivatives hydrocarbon derivative organic nitrogen compound organooxygen compound

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