DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:00:52 UTC
Update Date	2025-03-21 18:06:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00064189
Frequency	54.4
Structure
Chemical Formula	C₁₂H₁₅NO₄S
Molecular Mass	269.0722
SMILES	CSCCC(NC(=O)c1ccccc1O)C(=O)O
InChI Key	IXHPTNYDCBKMMN-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 homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alpha amino acids benzoyl derivatives carbonyl compounds carboxylic acids dialkylthioethers fatty acyls hippuric acids and derivatives hydrocarbon derivatives hydroxy fatty acids monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds salicylamides secondary carboxylic acid amides sulfenyl compounds thia fatty acids vinylogous acids
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid benzoyl 1-hydroxy-2-unsubstituted benzenoid organosulfur compound benzamide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid n-acyl-alpha amino acid or derivatives sulfenyl compound n-acyl-alpha-amino acid dialkylthioether hippuric acid or derivatives benzoic acid or derivatives 1-hydroxy-4-unsubstituted benzenoid carboxamide group salicylamide aromatic homomonocyclic compound secondary carboxylic acid amide vinylogous acid monocarboxylic acid or derivatives thia fatty acid organic oxygen compound salicylic acid or derivatives thioether methionine or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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