DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:52:43 UTC
Update Date	2025-03-25 00:51:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02184639
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₈N₂O₈S
Molecular Mass	350.0784
SMILES	NC(CSCCC(=O)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChI Key	PMMNDSBDVFFZBZ-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 carboxylic acids cysteine and derivatives dialkylthioethers hydrocarbon derivatives ketones monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds tricarboxylic acids and derivatives
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid fatty amide tricarboxylic acid or derivatives organosulfur compound ketone organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives sulfenyl compound n-acyl-alpha-amino acid dialkylthioether glutamic acid or derivatives carboxamide group n-acyl-amine secondary carboxylic acid amide organic oxygen compound thioether cysteine or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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