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131119-04-5,MFCD00870471
Catalog No.:AA000VGH

131119-04-5 | β-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl

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  • Properties
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA000VGH
Chemical Name:
β-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl
CAS Number:
131119-04-5
Molecular Formula:
C16H23N3O8
Molecular Weight:
385.3691
MDL Number:
MFCD00870471
SMILES:
O=NN(CCCC(c1cccnc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C
Properties
Computed Properties
 
Complexity:
496  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Heavy Atom Count:
27  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
4  
Rotatable Bond Count:
8  
Undefined Atom Stereocenter Count:
1  
XLogP3:
-0.7  

Literature

Title: Stereospecific Metabolism of the Tobacco-Specific Nitrosamine, NNAL.

Journal: Chemical research in toxicology 20151116

Title: Microfluidic direct injection method for analysis of urinary 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL) using molecularly imprinted polymers coupled on-line with LC-MS/MS.

Journal: Journal of pharmaceutical and biomedical analysis 20110125

Title: Exposure to the carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) in smokers from 3 populations with different risks of lung cancer.

Journal: International journal of cancer 20091115

Title: Effects of menthol on tobacco smoke exposure, nicotine dependence, and NNAL glucuronidation.

Journal: Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20090101

Title: A prospectively measured serum biomarker for a tobacco-specific carcinogen and lung cancer in smokers.

Journal: Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20090101

Title: Metabolism of the tobacco-specific carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone to its biomarker total NNAL in smokeless tobacco users.

Journal: Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20080301

Title: Biotransformation and transport of the tobacco-specific carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) in bile duct-cannulated wild-type and Mrp2/Abcc2-deficient (TR ) Wistar rats.

Journal: Carcinogenesis 20071201

Title: Smokeless tobacco brand switching: a means to reduce toxicant exposure?

Journal: Drug and alcohol dependence 20070316

Title: A biomarker of exposure to environmental tobacco smoke (ETS) and Ernst Wynder's opinion about ETS and lung cancer.

Journal: Preventive medicine 20061001

Title: Genotype-phenotype correlation between the polymorphic UGT2B17 gene deletion and NNAL glucuronidation activities in human liver microsomes.

Journal: Pharmacogenetics and genomics 20051101

Title: Urinary metabolites of a tobacco-specific lung carcinogen in nonsmoking hospitality workers.

Journal: Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20050501

Title: Racial differences in exposure and glucuronidation of the tobacco-specific carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK).

Journal: Cancer 20050401

Title: Children's exposure to environmental tobacco smoke: using diverse exposure metrics to document ethnic/racial differences.

Journal: Environmental health perspectives 20040301

Title: Correlation between UDP-glucuronosyltransferase genotypes and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone glucuronidation phenotype in human liver microsomes.

Journal: Cancer research 20040201

Title: Metabolites of a tobacco-specific lung carcinogen in nonsmoking casino patrons.

Journal: Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20031201

Title: Analysis of N- and O-glucuronides of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL) in human urine.

Journal: Chemical research in toxicology 20020401

Title: Quantitation of metabolites of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone after cessation of smokeless tobacco use.

Journal: Cancer research 20020101

Title: Metabolites of a tobacco-specific lung carcinogen in the urine of elementary school-aged children.

Journal: Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20011101

Title: Metabolites of a tobacco-specific lung carcinogen in nonsmoking women exposed to environmental tobacco smoke.

Journal: Journal of the National Cancer Institute 20010307

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Tags:131119-04-5 Molecular Formula|131119-04-5 MDL|131119-04-5 SMILES|131119-04-5 β-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl