DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:16:00 UTC
Update Date	2025-03-21 18:34:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00100498
Frequency	27.2
Structure
Chemical Formula	C₉H₉NO₆S
Molecular Mass	259.0151
SMILES	CC(=O)Nc1ccc(S(=O)(=O)O)cc1C(=O)O
InChI Key	NKQHCDNFUATMGO-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 1-sulfo,2-unsubstituted aromatic compounds 3-sulfobenzoic acids acetamides acetanilides arylsulfonic acids and derivatives benzenesulfonyl compounds benzoic acids benzoyl derivatives carbonyl compounds hydrocarbon derivatives monocarboxylic acids and derivatives n-acetylarylamines organic oxides organopnictogen compounds organosulfonic acids secondary carboxylic acid amides sulfonyls vinylogous amides
Substituents	organosulfonic acid or derivatives carbonyl group carboxylic acid n-acetylarylamine sulfobenzoic acid organosulfonic acid benzoyl n-arylamide benzenesulfonate organosulfur compound carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound 3-sulfobenzoic acid 1-carboxy-2-haloaromatic compound benzoic acid acetamide benzenesulfonyl group vinylogous amide acylaminobenzoic acid or derivatives 1-sulfo,2-unsubstituted aromatic compound acetanilide carboxamide group aromatic homomonocyclic compound anilide secondary carboxylic acid amide monocarboxylic acid or derivatives sulfonyl organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives hydrocarbon derivative organic nitrogen compound organooxygen compound

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