DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:36:12 UTC
Update Date	2025-03-21 17:57:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00006596
Frequency	780.4
Structure
Chemical Formula	C₁₃H₂₂N₄O₈S₂
Molecular Mass	426.0879
SMILES	NC(CCC(=O)NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)O)C(=O)O
InChI Key	WOBKXDLSFKSOMM-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	acyl glycines
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids cysteine and derivatives dialkyldisulfides dipeptides glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds tricarboxylic acids and derivatives
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives fatty amide tricarboxylic acid or derivatives organosulfur compound alpha peptide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound sulfenyl compound alpha-amino acid amide carboxamide group n-acyl-amine n-acylglycine alpha-dipeptide secondary carboxylic acid amide dialkyldisulfide organic oxygen compound organic disulfide cysteine or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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