DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:04:11 UTC
Update Date	2025-03-25 00:55:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02210956
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₅NO₄S
Molecular Mass	281.0722
SMILES	CC(=O)NC(CCSC(=O)c1ccccc1)C(=O)O
InChI Key	YALIGGCRVMROMP-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 homomonocyclic compounds
Alternative Parents	acetamides alpha amino acids benzenecarbothioic s-acids benzoyl derivatives carbodithioic acids carbonyl compounds carbothioic s-acids carbothioic s-esters carboxylic acids fatty acyls hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds thia fatty acids thiobenzoic acids and derivatives thioesters thiolactones
Substituents	fatty acyl monocyclic benzene moiety benzenecarbothioic s-acid carbonyl group carboxylic acid benzoyl organosulfur compound carbothioic s-ester organic oxide organonitrogen compound alpha-amino acid organopnictogen compound thiolactone thiobenzoic acid or derivatives acetamide thiocarboxylic acid or derivatives sulfenyl compound n-acyl-alpha-amino acid thiocarboxylic acid ester carbodithioic acid benzoic acid or derivatives carboxamide group carbothioic s-acid aromatic homomonocyclic compound secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid organic oxygen compound hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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