DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:18:06 UTC
Update Date	2025-03-21 18:35:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00105693
Frequency	25.5
Structure
Chemical Formula	C₁₃H₁₈N₂O₄S
Molecular Mass	298.0987
SMILES	NC(Cc1ccc(O)cc1)C(=O)NC(CCS)C(=O)O
InChI Key	HEPLBNOTIKVVCU-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 alkylthiols 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 organosulfur compounds phenylalanine and derivatives secondary carboxylic acid amides 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 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 phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound alkylthiol organooxygen compound

Showing information for DMID00105693