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Product Overview

Product Code

TRC-M325745

CAS Number

350508-29-1

Product Format

Neat

Molecular Formula

C16 H23 N3 O8

Molecular Weight

385.37

Product Categories

TRC, Additional endogenous metabolites

Product Type

Metabolite

Alternate CAS Number

(R)-isomer: 350508-28-0; (S)-isomer: 350508-29-1

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 Format

Neat

Product Description

A metabolite of NNAL.

References: Hecht, S.S., et al.: Chem. Res. Toxicol., 14, 555 (2001)

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Product Overview

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4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol N-Beta-D-Glucuronide

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