DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:25:56 UTC
Update Date	2025-03-21 18:39:11 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00124490
Frequency	20.7
Structure
Chemical Formula	C₁₆H₂₅N₃O₁₀S
Molecular Mass	451.1261
SMILES	NC(CCC(=O)NC(CSC(=O)C(O)CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChI Key	JTRGBDWERGTXOY-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	oligopeptides
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	acyl glycines alpha amino acid amides alpha amino acids carbonyl compounds carbothioic s-esters carboxylic acids cysteine and derivatives fatty acyl thioesters glutamine and derivatives hydrocarbon derivatives monoalkylamines monosaccharides n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds secondary alcohols 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 fatty amide monosaccharide tricarboxylic acid or derivatives alpha-amino acid or derivatives organosulfur compound carbothioic s-ester saccharide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound fatty acyl thioester thiolactone n-acyl-alpha amino acid or derivatives alcohol thiocarboxylic acid or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid thiocarboxylic acid ester carboxamide group n-acyl-amine n-acylglycine n-substituted-alpha-amino acid secondary carboxylic acid amide organic oxygen compound cysteine or derivatives secondary alcohol hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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