DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:14:42 UTC
Update Date	2025-03-25 00:59:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02234930
Frequency	0.5
Structure
Chemical Formula	C₈H₁₄N₂O₅S
Molecular Mass	250.0623
SMILES	CNC(CC(=O)O)C(=O)NC(CS)C(=O)O
InChI Key	BTXFRGUCUVYRLP-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	alkylthiols alpha amino acid amides alpha amino acids amino acids aspartic acid and derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylamines dicarboxylic acids and derivatives fatty acids and conjugates hydrocarbon derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organopnictogen compounds organosulfur compounds secondary carboxylic acid amides
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid amino acid or derivatives amino acid fatty amide fatty acid alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives secondary aliphatic amine alpha-amino acid amide n-acyl-alpha-amino acid secondary amine carboxamide group n-acyl-amine n-substituted-alpha-amino acid alpha-dipeptide secondary carboxylic acid amide organic oxygen compound cysteine or derivatives aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound alkylthiol organooxygen compound amine

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