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Product Overview

Product Code

TRC-C725175

CAS Number

139427-57-9

Product Format

Neat

Molecular Formula

C16 H20 N2 O7

Molecular Weight

352.34

API Family

Nicotine

Product Categories

TRC, Additional endogenous metabolites, Cancer Research Chemicals and Analytical Standards, Pharmaceutical Toxicology Reference Materials , API Reference Standards & Research Materials

Product Type

Metabolite, API

Purity

>95% (HPLC)

Documentation

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Product Information

Chemical Data

Analyte Name

Cotinine N-beta-D-Glucuronide

CAS Number

139427-57-9

Molecular Formula

C16 H20 N2 O7

Molecular Weight

352.34

Accurate Mass

352.1271

SMILES

CN1C[C@@H](CC1=O)c2ccc[n+](c2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-]

InChI

InChI=1S/C16H20N2O7/c1-17-6-9(5-10(17)19)8-3-2-4-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-4,7,9,11-15,20-22H,5-6H2,1H3/t9-,11+,12+,13-,14+,15-/m1/s1

IUPAC

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family

Nicotine

Purity

>95% (HPLC)

Product Description

A major metabolite of Nicotine in humans. Carcinogen.

References: Benowitz, N., et al.: Clin. Pharmacol. Ther., 56, 483 (1994),

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Cotinine N-Beta-D-Glucuronide

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