DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:23:51 UTC
Update Date	2025-03-21 18:38:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00119665
Frequency	21.8
Structure
Chemical Formula	C₁₃H₂₁N₃O₈S
Molecular Mass	379.1049
SMILES	NC(CCC(=O)NC(CSC(=O)C(N)CCC(=O)O)C(=O)O)C(=O)O
InChI Key	XUIHLVQSHGMXAS-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	aliphatic acyclic compounds
Alternative Parents	alpha amino acids carbonyl compounds carbothioic s-esters carboxylic acids cysteine and derivatives fatty acyl thioesters gamma amino acids and derivatives glutamic acid and derivatives glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds thioesters thiolactones tricarboxylic acids and derivatives
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives gamma amino acid or derivatives fatty amide tricarboxylic acid or derivatives alpha-amino acid or derivatives organosulfur compound carbothioic s-ester organic oxide organonitrogen compound alpha-amino acid organopnictogen compound fatty acyl thioester thiolactone n-acyl-alpha amino acid or derivatives thiocarboxylic acid or derivatives sulfenyl compound n-acyl-alpha-amino acid thiocarboxylic acid ester glutamic acid or derivatives carboxamide group n-acyl-amine alpha-dipeptide secondary carboxylic acid amide organic oxygen compound cysteine or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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