DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:14 UTC
Update Date	2025-03-21 18:36:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00113345
Frequency	23.4
Structure
Chemical Formula	C₁₉H₁₈ClN₃O₉S
Molecular Mass	499.0452
SMILES	NS(=O)(=O)c1cc(C(=O)O)c(Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cc1Cl
InChI Key	USOFZMZNAHOKSA-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	1-carboxy-2-haloaromatic compounds 4-halobenzoic acids alpha amino acids amino acids aminosulfonyl compounds aryl chlorides benzenesulfonamides benzenesulfonyl compounds benzoic acids benzoyl derivatives carbonyl compounds chlorobenzenes halobenzoic acids hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organochlorides organopnictogen compounds organosulfonamides secondary amines secondary carboxylic acid amides tricarboxylic acids and derivatives vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid organochloride benzoyl organonitrogen compound alpha-amino acid 1-carboxy-2-haloaromatic compound n-acyl-alpha amino acid or derivatives benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide halobenzoic acid benzenesulfonamide 4-halobenzoic acid n-acyl-alpha-amino acid glutamic acid or derivatives aryl halide 4-halobenzoic acid or derivatives aromatic homomonocyclic compound secondary carboxylic acid amide hydrocarbon derivative halobenzene amine organosulfonic acid or derivatives carbonyl group amino acid tricarboxylic acid or derivatives organosulfur compound organohalogen compound benzamide organosulfonic acid amide organic oxide organopnictogen compound benzoic acid aminosulfonyl compound hippuric acid or derivatives benzoic acid or derivatives halobenzoic acid or derivatives secondary amine carboxamide group sulfonyl organic oxygen compound organic sulfonic acid or derivatives benzenoid organic nitrogen compound organooxygen compound

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