DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:54:43 UTC
Update Date	2025-03-25 00:51:46 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02189262
Frequency	0.5
Structure
Chemical Formula	C₁₂H₂₃NO₃S
Molecular Mass	261.1399
SMILES	CC(C)CC(CS)C(=O)NC(C(=O)O)C(C)C
InChI Key	SIUYCZYEMZCZFL-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	n-acyl-alpha amino acids
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alkylthiols alpha amino acids carbonyl compounds carboxylic acids hydrocarbon derivatives methyl-branched fatty acids monocarboxylic acids and derivatives n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds secondary carboxylic acid amides valine and derivatives
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid fatty amide fatty acid organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound methyl-branched fatty acid n-acyl-alpha-amino acid valine or derivatives carboxamide group branched fatty acid n-acyl-amine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound hydrocarbon derivative organic nitrogen compound alkylthiol organooxygen compound

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