DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:21 UTC
Update Date	2025-03-25 00:57:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02222999
Frequency	0.5
Structure
Chemical Formula	C₁₄H₂₃N₃O₁₁S₂
Molecular Mass	473.0774
SMILES	NC(CSSCC(N)C(=O)NCC(=O)OC1OC(C(=O)O)C(O)C(O)C1O)C(=O)O
InChI Key	URTUBUCKICYYPT-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	peptides
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	acetals acyl glycines alpha amino acid amides alpha amino acids alpha-amino acyl ester of carbohydrates beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids cysteine and derivatives dialkyldisulfides glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monosaccharides o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes pyran carboxylic acids secondary alcohols secondary carboxylic acid amides sulfenyl compounds tricarboxylic acids and derivatives
Substituents	carbonyl group carboxylic acid glucuronic acid or derivatives o-glucuronide monosaccharide tricarboxylic acid or derivatives alpha-amino acid or derivatives organosulfur compound pyran carboxylic acid alpha peptide 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol pyran carboxylic acid or derivatives sulfenyl compound alpha-amino acid amide alpha-amino acid ester n-acyl-alpha-amino acid hydroxy acid carboxamide group n-acylglycine oxacycle secondary carboxylic acid amide dialkyldisulfide organic oxygen compound pyran organic disulfide cysteine or derivatives carboxylic acid ester alpha-amino acyl ester of carbohydrate secondary alcohol hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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