DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:51:08 UTC
Update Date	2025-03-21 18:02:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00041237
Frequency	83.4
Structure
Chemical Formula	C₁₂H₁₆N₂O₃S
Molecular Mass	268.0882
SMILES	Nc1ccccc1C(=O)CSCCC(N)C(=O)O
InChI Key	BRMRHRUDJKUACH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbonyl compounds
Direct Parent	alkyl-phenylketones
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acids amino acids aryl alkyl ketones benzoyl derivatives carboxylic acids dialkylthioethers fatty acyls hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organopnictogen compounds sulfenyl compounds thia fatty acids vinylogous amides
Substituents	fatty acyl monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid benzoyl alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative organic oxide organonitrogen compound alpha-amino acid organopnictogen compound vinylogous amide sulfenyl compound dialkylthioether aromatic homomonocyclic compound monocarboxylic acid or derivatives thia fatty acid thioether hydrocarbon derivative benzenoid primary aliphatic amine primary amine organic nitrogen compound amine alkyl-phenylketone

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