DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:54:07 UTC
Update Date	2025-03-21 18:04:06 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00048443
Frequency	68.4
Structure
Chemical Formula	C₁₄H₂₄N₂O₁₀S
Molecular Mass	412.1152
SMILES	NC(CCC(=O)NC(CSC1OC(CO)C(O)C(O)C1O)C(=O)O)C(=O)O
InChI Key	IVXZUCJGYSYPCZ-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 acids carbonyl compounds carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives glutamine 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 oxanes primary alcohols secondary alcohols secondary carboxylic acid amides short-chain hydroxy acids and derivatives sulfenyl compounds
Substituents	fatty acyl carbonyl group carboxylic acid short-chain hydroxy acid glutamine or derivatives 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 oxane primary alcohol organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol sulfenyl compound n-acyl-alpha-amino acid 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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