DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:01:50 UTC
Update Date	2025-03-25 00:54:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205451
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₆N₂O₅S
Molecular Mass	312.078
SMILES	NC(Cc1ccccc1)C(=O)NC(CSC(=O)O)C(=O)O
InChI Key	WEKXQBIGUCCIMR-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	alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives fatty amides hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic carbonic acids and derivatives organic oxides organic thiocarbonic acid derivatives organonitrogen compounds organopnictogen compounds phenylalanine and derivatives secondary carboxylic acid amides sulfenyl compounds thiolactones
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid thiocarbonic acid derivative fatty amide alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound thiolactone amphetamine or derivatives n-acyl-alpha amino acid or derivatives carbonic acid derivative sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound cysteine or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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