DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:41 UTC
Update Date	2025-03-25 00:51:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02186909
Frequency	0.5
Structure
Chemical Formula	C₁₄H₁₆ClN₃O₆S
Molecular Mass	389.0448
SMILES	NS(=O)(=O)c1cc(C(=O)O)c(NC(=O)CCN2CCCC2=O)cc1Cl
InChI Key	MRRYTBULTUACKX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	acylaminobenzoic acid and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 4-halobenzoic acids aminosulfonyl compounds anilides aryl chlorides azacyclic compounds benzenesulfonamides benzenesulfonyl compounds benzoic acids benzoyl derivatives beta amino acids and derivatives carbonyl compounds chlorobenzenes halobenzoic acids hydrocarbon derivatives lactams monocarboxylic acids and derivatives n-alkylpyrrolidines n-arylamides organic oxides organochlorides organopnictogen compounds organosulfonamides pyrrolidine-2-ones secondary carboxylic acid amides tertiary carboxylic acid amides vinylogous amides
Substituents	2-pyrrolidone lactam carboxylic acid organochloride benzoyl organonitrogen compound 1-carboxy-2-haloaromatic compound pyrrolidone organoheterocyclic compound benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide halobenzoic acid acylaminobenzoic acid or derivatives benzenesulfonamide 4-halobenzoic acid azacycle aryl halide 4-halobenzoic acid or derivatives secondary carboxylic acid amide hydrocarbon derivative halobenzene organosulfonic acid or derivatives carbonyl group aromatic heteromonocyclic compound n-arylamide organosulfur compound carboxylic acid derivative organohalogen compound organosulfonic acid amide organic oxide tertiary carboxylic acid amide organopnictogen compound benzoic acid pyrrolidine aminosulfonyl compound n-alkylpyrrolidine halobenzoic acid or derivatives carboxamide group beta amino acid or derivatives anilide monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives organic nitrogen compound organooxygen compound

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