DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:37:57 UTC
Update Date	2025-03-25 00:45:45 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02151019
Frequency	0.5
Structure
Chemical Formula	C₁₃H₂₂N₂O₉S
Molecular Mass	382.1046
SMILES	NC(CCC(=O)O)C(=O)NC(CSC1OC(CO)C(O)C1O)C(=O)O
InChI Key	APXAKVCWVZHIEQ-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 heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives glutamic acid and derivatives heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids monoalkylamines monosaccharides monothioacetals n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds primary alcohols secondary alcohols secondary carboxylic acid amides short-chain hydroxy acids and derivatives sulfenyl compounds tetrahydrofurans
Substituents	fatty acyl carbonyl group carboxylic acid short-chain hydroxy acid heterocyclic fatty acid fatty amide monosaccharide fatty acid alpha-amino acid or derivatives organosulfur compound monothioacetal saccharide organic oxide aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid primary alcohol organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid tetrahydrofuran glutamic acid or derivatives carboxamide group n-acyl-amine alpha-dipeptide oxacycle secondary carboxylic acid amide organic oxygen compound cysteine or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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