DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:40:05 UTC
Update Date	2025-03-25 00:46:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02155991
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₃N₃O₅S
Molecular Mass	381.1358
SMILES	CSCCC(NC(=O)C(CC(=O)c1ccccc1N)NC(C)=O)C(=O)O
InChI Key	YYHMYMLMAOVYGG-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 homomonocyclic compounds
Alternative Parents	acetamides alkyl-phenylketones alpha amino acid amides alpha amino acids amino acids aryl alkyl ketones benzoyl derivatives butyrophenones carboxylic acids dialkylthioethers hydrocarbon derivatives methionine and derivatives monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organopnictogen compounds primary amines secondary carboxylic acid amides sulfenyl compounds thia fatty acids vinylogous amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid fatty amide benzoyl alpha-amino acid or derivatives organosulfur compound ketone organic oxide organonitrogen compound alpha-amino acid organopnictogen compound acetamide n-acyl-alpha amino acid or derivatives vinylogous amide sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine phenylketone n-substituted-alpha-amino acid butyrophenone aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether methionine or derivatives hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone organooxygen compound aryl ketone

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