DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:05:19 UTC
Update Date	2025-03-25 00:55:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02213682
Frequency	0.5
Structure
Chemical Formula	C₂₈H₂₉N₃O₆S
Molecular Mass	535.1777
SMILES	CN1c2ccccc2SC(c2ccc(O)cc2)C1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChI Key	LKMWCQJROMPDHV-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	1,4-thiazines 1-hydroxy-2-unsubstituted benzenoids alkylarylthioethers alpha amino acids amino acids azacyclic compounds benzothiazines benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines 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
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid benzothiazine alkylarylthioether benzamide aryl thioether organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives para-thiazine 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 phenol hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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