DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:20 UTC
Update Date	2025-03-25 00:53:48 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02202025
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₃N₃O₈S
Molecular Mass	441.1206
SMILES	CSCCC(NC(=O)Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C(=O)O
InChI Key	GMUUYPVAHLXZSJ-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	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acids benzoyl derivatives carbonyl compounds carboxylic acids dialkylthioethers fatty acyls hippuric acids and derivatives hydrocarbon derivatives methionine and derivatives n-acyl-alpha amino acids n-carbamoyl-alpha amino acids n-phenylureas organic carbonic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds thia fatty acids tricarboxylic acids and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid benzoyl tricarboxylic acid or derivatives organosulfur compound benzamide organic oxide n-carbamoyl-alpha-amino acid or derivatives organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives carbonic acid derivative sulfenyl compound n-acyl-alpha-amino acid dialkylthioether hippuric acid or derivatives n-carbamoyl-alpha-amino acid benzoic acid or derivatives glutamic acid or derivatives carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide n-phenylurea thia fatty acid organic oxygen compound thioether methionine or derivatives hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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