DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:17:59 UTC
Update Date	2025-03-25 01:00:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02242370
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₀N₂O₆S
Molecular Mass	380.1042
SMILES	C=CCSCC(=O)Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChI Key	PVBCIODILJOLAQ-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	acylaminobenzoic acid and derivatives allyl sulfur compounds alpha amino acids anilides benzoyl derivatives carbonyl compounds carboxylic acids dialkylthioethers dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids n-arylamides organic oxides organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid allyl sulfur compound benzoyl n-arylamide organosulfur compound benzamide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives acylaminobenzoic acid or derivatives sulfenyl compound n-acyl-alpha-amino acid dialkylthioether hippuric acid or derivatives benzoic acid or derivatives glutamic acid or derivatives carboxamide group aromatic homomonocyclic compound anilide secondary carboxylic acid amide organic oxygen compound thioether dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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