120595-80-4 ,4-乙酰氨基苯基-beta-D-葡糖苷酸钠,CAS:120595-80-4

120595-80-4 ,
4-乙酰氨基苯基-beta-D-葡糖苷酸钠,
p-Acetamidophenyl β-D-glucuronide sodium salt,
CAS:120595-80-4
C14H16NNaO8 / 349.27
MFCD00153898

4-Acetamidophenyl b-D-glucuronide sodium salt

4-乙酰氨基苯基-beta-D-葡糖苷酸钠

4-Acetamidophenyl b-D-glucuronide sodium salt is a pharmaceutical drug that is a metabolite of acetaminophen. It can be detected in the urine by biochips, which are microarrays that contain immobilized binding sites for specific analytes. The analysis of 4-acetamidophenyl b-D-glucuronide sodium salt in urine is used to screen for the use of acetaminophen and to identify cytochrome P450 2C19 (CYP2C19) activity. This drug can also be detected by spectrometric methods using biochemical assays on plates or hepatocytes and mass spectrometric detection methods using liquid chromatography/mass spectrometry (LC/MS). Acetaminophen has been shown to have toxic effects on the liver, kidneys, and lungs in humans, as well as on diode photoluminescence.

CAS Number	120595-80-4
Product Name	Sodium 6-(4-acetamidophenoxy)-3,4,5-trihydroxy-2-oxanecarboxylate
IUPAC Name	sodium;6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
Molecular Formula	C14H16NNaO8
Molecular Weight	349.27 g/mol
InChI	InChI=1S/C14H17NO8.Na/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21;/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21);/q;+1/p-1
InChI Key	OINXIJJEOMGKPB-CYRSAHDMSA-M
SMILES	CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)[O-])O)O)O.[Na+]
Solubility	Soluble in DMSO
Synonyms	Acetaminophen glucuronide, 4-Acetamidophenol Glucuronide, APAP Glucuronide, 4'-Hydroxyacetanilide Glucuronide, Paracetamol Glucuronide
Canonical SMILES	CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)[O-])O)O)O.[Na+]
Isomeric SMILES	CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O.[Na+]