DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:16 UTC
Update Date	2025-03-25 00:59:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02236205
Frequency	0.5
Structure
Chemical Formula	C₁₄H₁₈N₂O₅S
Molecular Mass	326.0936
SMILES	CSCCC(NC(=O)CC(=O)c1cc(O)ccc1N)C(=O)O
InChI Key	XJNYOSDJGBOLBC-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 alkyl-phenylketones alpha amino acids amino acids aryl alkyl ketones benzoyl derivatives carboxylic acids dialkylthioethers fatty amides hydrocarbon derivatives hydroxy fatty acids monocarboxylic acids and derivatives 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 fatty amide benzoyl 1-hydroxy-2-unsubstituted benzenoid organosulfur compound ketone organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid n-acyl-alpha amino acid or derivatives vinylogous amide sulfenyl compound n-acyl-alpha-amino acid dialkylthioether carboxamide group phenylketone aromatic homomonocyclic compound secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether methionine or derivatives phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone organooxygen compound aryl ketone

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