4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol N-Beta-D-Glucuronide
Product Code
TRC-M325745
CAS Number
Product Format
Neat
Molecular Formula
C16 H23 N3 O8
Molecular Weight
385.37
Product Categories
Product Type
MetaboliteAlternate CAS Number
Purity
>95% (HPLC)
Documentation
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Product Information
Chemical Data
Analyte Name
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol N-beta-D-Glucuronide
CAS Number
350508-29-1
Molecular Formula
C16 H23 N3 O8
Molecular Weight
385.37
Accurate Mass
385.1485
SMILES
CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)c2cccnc2)N=O
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
IUPAC
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid
Alternate CAS Number
(R)-isomer: 350508-28-0; (S)-isomer: 350508-29-1
Product Data
Storage Temperature
-20°C
Shipping Temperature
Room Temperature
Country of Origin
CANADA
Product Type
Metabolite
Product Format
Neat
Purity
>95% (HPLC)
Product Description
A metabolite of NNAL.
References: Hecht, S.S., et al.: Chem. Res. Toxicol., 14, 555 (2001)