DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:21 UTC
Update Date	2025-03-25 00:57:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02222980
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₃ClN₂O₅S
Molecular Mass	332.0234
SMILES	NC(CSCC(=O)Nc1ccc(Cl)cc1C(=O)O)C(=O)O
InChI Key	HLZOFOAKXLEPAZ-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 homomonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 3-halobenzoic acids alpha amino acids anilides aryl chlorides benzoic acids benzoyl derivatives carbonyl compounds chlorobenzenes cysteine and derivatives dialkylthioethers dicarboxylic acids and derivatives halobenzoic acids hydrocarbon derivatives monoalkylamines n-arylamides organic oxides organochlorides organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds vinylogous amides
Substituents	carbonyl group carboxylic acid 3-halobenzoic acid or derivatives organochloride benzoyl n-arylamide alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative organohalogen compound organic oxide 3-halobenzoic acid organonitrogen compound alpha-amino acid organopnictogen compound 1-carboxy-2-haloaromatic compound benzoic acid aryl chloride chlorobenzene vinylogous amide halobenzoic acid acylaminobenzoic acid or derivatives sulfenyl compound dialkylthioether halobenzoic acid or derivatives carboxamide group aryl halide aromatic homomonocyclic compound anilide secondary carboxylic acid amide organic oxygen compound thioether cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound halobenzene organooxygen compound

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