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131119-04-5 | β-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl
CAS No: 131119-04-5 Catalog No: AG000VJ9 MDL No:
Product Description
Catalog Number:
AG000VJ9
Chemical Name:
β-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl
CAS Number:
131119-04-5
Molecular Formula:
C16H23N3O8
Molecular Weight:
385.3691
IUPAC Name:
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid
InChI:
InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1
InChI Key:
KNPUXTWHFSLCDT-BBYIEOQPSA-N
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
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
385.149g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
385.373g/mol
Monoisotopic Mass:
385.149g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
Literature
| Title | Journal |
|---|---|
| Stereospecific Metabolism of the Tobacco-Specific Nitrosamine, NNAL. | Chemical research in toxicology 20151116 |
| 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 of pharmaceutical and biomedical analysis 20110125 |
| Exposure to the carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) in smokers from 3 populations with different risks of lung cancer. | International journal of cancer 20091115 |
| Effects of menthol on tobacco smoke exposure, nicotine dependence, and NNAL glucuronidation. | Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20090101 |
| A prospectively measured serum biomarker for a tobacco-specific carcinogen and lung cancer in smokers. | Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20090101 |
| Metabolism of the tobacco-specific carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone to its biomarker total NNAL in smokeless tobacco users. | Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20080301 |
| 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. | Carcinogenesis 20071201 |
| Smokeless tobacco brand switching: a means to reduce toxicant exposure? | Drug and alcohol dependence 20070316 |
| A biomarker of exposure to environmental tobacco smoke (ETS) and Ernst Wynder's opinion about ETS and lung cancer. | Preventive medicine 20061001 |
| Genotype-phenotype correlation between the polymorphic UGT2B17 gene deletion and NNAL glucuronidation activities in human liver microsomes. | Pharmacogenetics and genomics 20051101 |
| Urinary metabolites of a tobacco-specific lung carcinogen in nonsmoking hospitality workers. | Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20050501 |
| Racial differences in exposure and glucuronidation of the tobacco-specific carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK). | Cancer 20050401 |
| Children's exposure to environmental tobacco smoke: using diverse exposure metrics to document ethnic/racial differences. | Environmental health perspectives 20040301 |
| Correlation between UDP-glucuronosyltransferase genotypes and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone glucuronidation phenotype in human liver microsomes. | Cancer research 20040201 |
| Metabolites of a tobacco-specific lung carcinogen in nonsmoking casino patrons. | Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20031201 |
| Analysis of N- and O-glucuronides of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL) in human urine. | Chemical research in toxicology 20020401 |
| Quantitation of metabolites of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone after cessation of smokeless tobacco use. | Cancer research 20020101 |
| Metabolites of a tobacco-specific lung carcinogen in the urine of elementary school-aged children. | Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20011101 |
| Metabolites of a tobacco-specific lung carcinogen in nonsmoking women exposed to environmental tobacco smoke. | Journal of the National Cancer Institute 20010307 |
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