DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:42 UTC
Update Date	2025-03-25 00:57:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02223809
Frequency	0.5
Structure
Chemical Formula	C₁₂H₂₀N₂O₉S
Molecular Mass	368.089
SMILES	NC(CCC(=O)NC(CSCC(O)C(O)C(=O)O)C(=O)O)C(=O)O
InChI Key	YLEDHKMMUUAKDS-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	1,2-diols alpha amino acids alpha hydroxy acids and derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids monoalkylamines monosaccharides n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds secondary alcohols secondary carboxylic acid amides sulfenyl compounds thia fatty acids tricarboxylic acids and derivatives
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives alpha-hydroxy acid fatty amide monosaccharide tricarboxylic acid or derivatives alpha-amino acid or derivatives organosulfur compound beta-hydroxy acid saccharide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid 1,2-diol n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound n-acyl-alpha-amino acid dialkylthioether hydroxy acid carboxamide group n-acyl-amine alpha-dipeptide secondary carboxylic acid amide thia fatty acid organic oxygen compound thioether cysteine or derivatives secondary alcohol hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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