DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:16:23 UTC
Update Date	2025-03-25 00:59:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02238685
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₄ClNO₉S
Molecular Mass	383.0078
SMILES	O=C(O)C1OC(Nc2ccc(S(=O)(=O)O)cc2Cl)C(O)C(O)C1O
InChI Key	NFJMXVCTBILJHA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	n-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-sulfo,2-unsubstituted aromatic compounds amino acids aryl chlorides arylsulfonic acids and derivatives benzenesulfonic acids and derivatives benzenesulfonyl compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chlorobenzenes glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides organic oxides organochlorides organopnictogen compounds organosulfonic acids oxacyclic compounds oxanes phenylalkylamines pyran carboxylic acids secondary alcohols secondary alkylarylamines sulfonyls
Substituents	monocyclic benzene moiety carboxylic acid amino acid or derivatives organochloride monosaccharide pyran carboxylic acid n-glucuronide beta-hydroxy acid organonitrogen compound oxane organoheterocyclic compound benzenesulfonyl group aryl chloride chlorobenzene alcohol 1-sulfo,2-unsubstituted aromatic compound secondary aliphatic/aromatic amine aryl halide arylsulfonic acid or derivatives hydrocarbon derivative halobenzene amine organosulfonic acid or derivatives carbonyl group aromatic heteromonocyclic compound amino acid organosulfonic acid benzenesulfonate organosulfur compound carboxylic acid derivative organohalogen compound organic oxide organopnictogen compound pyran carboxylic acid or derivatives hydroxy acid secondary amine oxacycle monocarboxylic acid or derivatives sulfonyl organic sulfonic acid or derivatives pyran secondary alcohol phenylalkylamine benzenoid organic nitrogen compound

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