DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:45:53 UTC
Update Date	2025-03-25 00:48:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02169040
Frequency	0.5
Structure
Chemical Formula	C₉H₁₄N₂O₃S
Molecular Mass	230.0725
SMILES	CC(C)CC(N=C=S)C(=O)NCC(=O)O
InChI Key	LYHAIXJSOBVUOJ-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	acyl glycines
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids hydrocarbon derivatives isothiocyanates leucine and derivatives monocarboxylic acids and derivatives n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds secondary carboxylic acid amides
Substituents	fatty acyl aliphatic acyclic compound isothiocyanate carbonyl group carboxylic acid fatty amide organosulfur compound propargyl-type 1,3-dipolar organic compound organic oxide leucine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound alpha-amino acid amide organic 1,3-dipolar compound carboxamide group n-acyl-amine n-acylglycine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound hydrocarbon derivative organic nitrogen compound organooxygen compound

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