DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:11:21 UTC
Update Date	2025-03-21 18:32:06 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00089226
Frequency	31.7
Structure
Chemical Formula	C₁₃H₁₃ClN₂O₅S
Molecular Mass	344.0234
SMILES	COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChI Key	DGEAZXYEOFMJBR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	benzoic acid esters
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4-halobenzoic acids and derivatives amino acids and derivatives aminosulfonyl compounds aryl chlorides benzenesulfonamides benzenesulfonyl compounds benzoyl derivatives chlorobenzenes furans heteroaromatic compounds hydrocarbon derivatives methyl esters monocarboxylic acids and derivatives organic oxides organochlorides organooxygen compounds organopnictogen compounds organosulfonamides oxacyclic compounds phenylalkylamines secondary alkylarylamines vinylogous amides
Substituents	furan organosulfonic acid or derivatives aromatic heteromonocyclic compound amino acid or derivatives organochloride benzoyl benzoate ester organosulfur compound carboxylic acid derivative organohalogen compound organosulfonic acid amide organic oxide methyl ester organonitrogen compound organopnictogen compound organoheterocyclic compound benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide benzenesulfonamide aminosulfonyl compound heteroaromatic compound halobenzoic acid or derivatives secondary amine secondary aliphatic/aromatic amine aryl halide 4-halobenzoic acid or derivatives oxacycle monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives carboxylic acid ester phenylalkylamine hydrocarbon derivative organic nitrogen compound halobenzene amine organooxygen compound

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