DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:57:05 UTC
Update Date	2025-03-25 00:52:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02194534
Frequency	0.5
Structure
Chemical Formula	C₂₄H₃₂ClNO₅S
Molecular Mass	481.169
SMILES	CCCCCCCCCCCc1ccc(Nc2cc(Cl)c(S(=O)(=O)O)cc2C(=O)O)cc1
InChI Key	KXHFIASIWAKQEX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzenesulfonic acids and derivatives
Direct Parent	3-sulfobenzoic acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 1-sulfo,2-unsubstituted aromatic compounds 4-halobenzoic acids amino acids aryl chlorides arylsulfonic acids and derivatives benzenesulfonyl compounds benzoic acids benzoyl derivatives chlorobenzenes halobenzoic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organochlorides organooxygen compounds organopnictogen compounds organosulfonic acids secondary amines sulfonyls vinylogous amides
Substituents	organosulfonic acid or derivatives carboxylic acid amino acid or derivatives amino acid organochloride organosulfonic acid benzoyl organosulfur compound carboxylic acid derivative organohalogen compound organic oxide organonitrogen compound organopnictogen compound 3-sulfobenzoic acid 1-carboxy-2-haloaromatic compound benzoic acid benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide halobenzoic acid 4-halobenzoic acid 1-sulfo,2-unsubstituted aromatic compound benzoic acid or derivatives halobenzoic acid or derivatives secondary amine aryl halide 4-halobenzoic acid or derivatives aromatic homomonocyclic compound monocarboxylic acid or derivatives sulfonyl organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives hydrocarbon derivative organic nitrogen compound halobenzene organooxygen compound amine

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