DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:37 UTC
Update Date	2025-03-25 00:50:38 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02182220
Frequency	0.5
Structure
Chemical Formula	C₁₄H₁₃NO₁₁S
Molecular Mass	403.0209
SMILES	O=C(O)C1OC(N2C(=O)c3cccc(S(=O)(=O)O)c3C2=O)C(O)C(O)C1O
InChI Key	MSFLQCWDNBOYKA-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 heteropolycyclic compounds
Alternative Parents	1-sulfo,2-unsubstituted aromatic compounds arylsulfonic acids and derivatives azacyclic compounds benzenoids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives isoindoles monocarboxylic acids and derivatives monosaccharides n-substituted carboxylic acid imides organic oxides organonitrogen compounds organopnictogen compounds organosulfonic acids oxacyclic compounds oxanes phthalimides pyran carboxylic acids secondary alcohols sulfonyls
Substituents	organosulfonic acid or derivatives carbonyl group carboxylic acid organosulfonic acid monosaccharide organosulfur compound carboxylic acid derivative pyran carboxylic acid n-glucuronide isoindolone beta-hydroxy acid organic oxide isoindoline aromatic heteropolycyclic compound organonitrogen compound organopnictogen compound oxane carboxylic acid imide, n-substituted organoheterocyclic compound alcohol pyran carboxylic acid or derivatives 1-sulfo,2-unsubstituted aromatic compound azacycle isoindole hydroxy acid phthalimide carboxylic acid imide oxacycle monocarboxylic acid or derivatives sulfonyl arylsulfonic acid or derivatives organic sulfonic acid or derivatives pyran isoindole or derivatives secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound

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