DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:13:58 UTC
Update Date	2025-03-21 18:33:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00095526
Frequency	29.0
Structure
Chemical Formula	C₁₀H₁₁ClN₂O₆S
Molecular Mass	322.0026
SMILES	CC(Nc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O)C(=O)O
InChI Key	MRHBYYZQRDEULF-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	alanine 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 dicarboxylic acids and derivatives halobenzoic acids hydrocarbon derivatives organic oxides organochlorides organopnictogen compounds organosulfonamides phenylalkylamines secondary alkylarylamines vinylogous amides
Substituents	organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid amino acid organochloride benzoyl organosulfur compound organohalogen compound organosulfonic acid amide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound 1-carboxy-2-haloaromatic compound benzoic acid benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide halobenzoic acid benzenesulfonamide 4-halobenzoic acid aminosulfonyl compound benzoic acid or derivatives halobenzoic acid or derivatives secondary amine secondary aliphatic/aromatic amine aryl halide 4-halobenzoic acid or derivatives aromatic homomonocyclic compound sulfonyl organic oxygen compound organic sulfonic acid or derivatives dicarboxylic acid or derivatives phenylalkylamine alanine or derivatives hydrocarbon derivative benzenoid organic nitrogen compound halobenzene amine organooxygen compound

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