DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:12 UTC
Update Date	2025-03-25 00:54:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02206245
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₉N₃O₆S
Molecular Mass	345.0995
SMILES	NC(CCS(N)(=O)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChI Key	WXERFLAGPCHKLK-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 aminosulfonyl compounds amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organic sulfonamides organonitrogen compounds organopnictogen compounds organosulfonamides phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organosulfur compound organosulfonic acid amide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid amide aminosulfonyl compound n-acyl-alpha-amino acid carboxamide group n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives sulfonyl phenylalanine or derivatives organic oxygen compound organic sulfonic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organic sulfonic acid amide organooxygen compound

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