DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:55:28 UTC
Update Date	2025-03-21 18:04:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00051549
Frequency	63.4
Structure
Chemical Formula	C₂₁H₂₁N₃O₆S
Molecular Mass	443.1151
SMILES	O=CN1c2ccccc2SC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChI Key	NRMDARFYPQKZSX-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 heteropolycyclic compounds
Alternative Parents	alkylarylthioethers alpha amino acids amino acids azacyclic compounds benzothiazoles benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines secondary alkylarylamines secondary carboxylic acid amides tertiary carboxylic acid amides thiazoles
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl alkylarylthioether benzamide aryl thioether organic oxide aromatic heteropolycyclic compound tertiary carboxylic acid amide organonitrogen compound alpha-amino acid benzo-thiazole organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives 1,3-benzothiazole azacycle n-acyl-alpha-amino acid hippuric acid or derivatives benzoic acid or derivatives glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound thioether dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound thiazole amine organooxygen compound

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