DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:31:18 UTC
Update Date	2025-03-21 18:41:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00137036
Frequency	18.3
Structure
Chemical Formula	C₁₃H₁₂ClNO₄S
Molecular Mass	313.0176
SMILES	CS(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChI Key	NSNDITLUBNCMOQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	m-sulfanylbenzoic acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 4-halobenzoic acids amino acids aryl chlorides benzoic acids benzoyl derivatives chlorobenzenes furans halobenzoic acids heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organochlorides organooxygen compounds organopnictogen compounds oxacyclic compounds phenyl sulfoxides phenylalkylamines secondary alkylarylamines sulfinyl compounds sulfoxides vinylogous amides
Substituents	furan carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid organochloride benzoyl organosulfur compound carboxylic acid derivative organohalogen compound organic oxide phenyl sulfoxide sulfinyl compound organonitrogen compound organopnictogen compound 1-carboxy-2-haloaromatic compound benzoic acid organoheterocyclic compound m-sulfanylbenzoic acid aryl chloride chlorobenzene vinylogous amide halobenzoic acid 4-halobenzoic acid heteroaromatic compound halobenzoic acid or derivatives secondary amine secondary aliphatic/aromatic amine aryl halide 4-halobenzoic acid or derivatives oxacycle monocarboxylic acid or derivatives organic oxygen compound sulfoxide phenylalkylamine hydrocarbon derivative organic nitrogen compound halobenzene amine organooxygen compound

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