DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:12:02 UTC
Update Date	2025-03-21 18:32:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00090854
Frequency	30.9
Structure
Chemical Formula	C₉H₁₈N₂O₄S
Molecular Mass	250.0987
SMILES	CC(O)C(N)CCC(=O)NC(CS)C(=O)O
InChI Key	HHFPNVAZDQTDDX-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 cysteine and derivatives gamma amino acids and derivatives hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds secondary alcohols secondary carboxylic acid amides
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid gamma amino acid or derivatives fatty amide organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound alcohol n-acyl-alpha-amino acid carboxamide group n-acyl-amine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound cysteine or derivatives secondary alcohol hydrocarbon derivative primary aliphatic amine organic nitrogen compound alkylthiol organooxygen compound

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