DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:40:02 UTC
Update Date	2025-03-25 00:46:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02155886
Frequency	0.5
Structure
Chemical Formula	C₈H₁₉N₂O₂S+
Molecular Mass	207.1162
SMILES	C[N+](C)(C)CCOC(=O)C(N)CS
InChI Key	ZRJKWBFYULKPTD-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	alpha amino acid esters
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	acyl cholines alkylthiols alpha amino acids amines carbonyl compounds carboxylic acid esters cysteine and derivatives hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives organic cations organic oxides organic salts organopnictogen compounds organosulfur compounds tetraalkylammonium salts
Substituents	aliphatic acyclic compound carbonyl group organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organic cation organic salt tetraalkylammonium salt alpha-amino acid ester quaternary ammonium salt monocarboxylic acid or derivatives organic oxygen compound cysteine or derivatives carboxylic acid ester acyl choline hydrocarbon derivative primary aliphatic amine organic nitrogen compound amine alkylthiol organooxygen compound

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