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Product Overview

Product Code

TRC-A179005

CAS Number

2762993-90-6

Product Format

Mixture

Molecular Formula

C9H15NO4S

Molecular Weight

233.29

Product Categories

TRC, Additional endogenous metabolites, Pharmaceutical Toxicology Reference Materials

Product Type

Native/Parent

Alternate CAS Number

144889-51-0; 159092-64-5

Documentation

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Product Information

Chemical Data

Analyte Name

N-Acetyl-S-(2-hydroxy-3-buten-1-yl)-L-cysteine + N-Acetyl-S-[1-(hydroxymethyl)-2-propen-1-yl]-L-cysteine

CAS Number

2762993-90-6

Molecular Formula

C9H15NO4S

Molecular Weight

233.29

Accurate Mass

233.07

SMILES

C=CC(CSC[C@@H](C(O)=O)NC(C)=O)O.C=CC(SC[C@@H](C(O)=O)NC(C)=O)CO

InChI

InChI=1S/C9H15NO4S/c1-3-7(12)4-15-5-8(9(13)14)10-6(2)11/h3,7-8,12H,1,4-5H2,2H3,(H,10,11)(H,13,14)/t7?,8-/m0/s1

IUPAC

N-acetyl-S-(1-hydroxybut-3-en-2-yl)-L-cysteine

Alternate CAS Number

144889-51-0; 159092-64-5

Product Data

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Mixture

Product Description

A mixture of 2 metabolites of butadiene. The isomeric ratio has been determine to be approximately 1:1 based on proton nmr integration.

References: Barnsley, E.A., et al.: Biochem. J., 100, 362 (1966),

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(R,S)-N-Acetyl-S-[1-(hydroxymethyl)-2-propen-1-yl)-L-cysteine + (R,S)-N-Acetyl-S-(2-hydroxy-3-buten-1-yl)-L-cysteine

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