for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Probenecid Acyl β-D-Glucuronide is the major metabolite of Probenecid.
| Canonical Smiles | CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O |
|---|---|
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[4-(dipropylsulfamoyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChIKey | BZOGRYWIYJNLDE-NAHJCDBISA-N |
| INCHI | 1S/C19H27NO10S/c1-3-9-20(10-4-2)31(27,28)12-7-5-11(6-8-12)18(26)30-19-15(23)13(21)14(22)16(29-19)17(24)25/h5-8,13-16,19,21-23H,3-4,9-10H2,1-2H3,(H,24,25)/t13-,14-,15+,16-,19-/m0/s1 |
| Isomeric SMILES | CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
| PubChem CID | 182154 |
| Molecular Weight | 461.48 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides |
| Direct Parent | O-glucuronides |
| Alternative Parents | Hexoses Benzoic acid esters Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Beta hydroxy acids and derivatives Pyrans Oxanes Organosulfonamides Dicarboxylic acids and derivatives Aminosulfonyl compounds Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Carboxylic acids Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | O-glucuronide - 1-o-glucuronide - Hexose monosaccharide - Benzoate ester - Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Beta-hydroxy acid - Benzenoid - Organosulfonic acid amide - Pyran - Oxane - Monosaccharide - Hydroxy acid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Polyol - Carboxylic acid - Carboxylic acid derivative - Acetal - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. |
| External Descriptors | Not available |
| Solubility | Soluble in Methanol and Water |
|---|---|
| Melt Point(°C) | 136-139° C |
| Molecular Weight | 461.500 g/mol |
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 10 |
| Exact Mass | 461.136 Da |
| Monoisotopic Mass | 461.136 Da |
| Topological Polar Surface Area | 179.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 710.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
