DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:11:05 UTC
Update Date	2025-03-21 18:31:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00088591
Frequency	32.0
Structure
Chemical Formula	C₁₉H₂₀N₆O₆S
Molecular Mass	460.1165
SMILES	Nc1nc(=O)c2c([nH]1)SCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)=N2
InChI Key	XBDQBOLSEFTQTJ-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 alkylarylthioethers alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives ketimines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides vinylogous thioesters
Substituents	ketimine monocyclic benzene moiety carbonyl group carboxylic acid amino acid imine benzoyl pyrimidone alkylarylthioether benzamide aryl thioether pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide vinylogous thioester para-thiazine azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives organic 1,3-dipolar compound 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 primary amine organic nitrogen compound amine organooxygen compound

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