DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:02:46 UTC
Update Date	2025-03-21 18:07:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00068790
Frequency	52.6
Structure
Chemical Formula	C₁₄H₂₀N₂O₅S
Molecular Mass	328.1093
SMILES	CS(=O)CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChI Key	IBJGQEVROLDLMP-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	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids fatty amides hydrocarbon derivatives hydroxy fatty acids monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives secondary carboxylic acid amides sulfinyl compounds sulfoxides thia fatty acids tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organosulfur compound organic oxide sulfinyl compound organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid phenylalanine or derivatives organic oxygen compound sulfoxide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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