DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:25:40 UTC
Update Date	2025-03-21 18:39:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00123849
Frequency	20.8
Structure
Chemical Formula	C₈H₁₄N₂O₅S
Molecular Mass	250.0623
SMILES	NC(CSC(=O)C(N)CCC(=O)O)C(=O)O
InChI Key	NBGSKUKEVFROEZ-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	glutamic acid and derivatives
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha amino acids carbonyl compounds carbothioic s-esters carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives fatty acids and conjugates fatty acyl thioesters gamma amino acids and derivatives hydrocarbon derivatives monoalkylamines organic oxides organonitrogen compounds organopnictogen compounds sulfenyl compounds thioesters thiolactones
Substituents	aliphatic acyclic compound carbonyl group carboxylic acid gamma amino acid or derivatives fatty acid organosulfur compound carbothioic s-ester organic oxide organonitrogen compound alpha-amino acid organopnictogen compound fatty acyl thioester thiolactone thiocarboxylic acid or derivatives sulfenyl compound thiocarboxylic acid ester glutamic acid or derivatives organic oxygen compound cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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