(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 (Approximately 1:1 Mixture)
Product Code
TRC-A179005
CAS Number
2 AnalytesProduct Format
Mixture
Product Categories
Product Type
MetaboliteDocumentation
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Product Information
Chemical Data
Analyte Name
Concentration
CAS Number
Molecular Structure
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N-Acetyl-S-(2-hydroxy-3-buten-1-yl)-L-cysteine
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N-Acetyl-S-[1-(hydroxymethyl)-2-propen-1-yl]-L-cysteine
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CAS Number
Alternate CAS Number
Unlabelled CAS Number
Molecular Formula
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Molecular Weight
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SMILES
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InChI
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IUPAC
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N-Acetyl-S-(2-hydroxy-3-buten-1-yl)-L-cysteine
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
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
N-Acetyl-S-[1-(hydroxymethyl)-2-propen-1-yl]-L-cysteine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C9 H15 N O4 S
Molecular Weight
233.285
Accurate Mass
233.0722
SMILES
CC(=O)N[C@@H](CSC(CO)C=C)C(=O)O
InChI
InChI=1S/C9H15NO4S/c1-3-7(4-11)15-5-8(9(13)14)10-6(2)12/h3,7-8,11H,1,4-5H2,2H3,(H,10,12)(H,13,14)/t7?,8-/m0/s1
IUPAC
(2R)-2-acetamido-3-[1-(hydroxymethyl)allylsulfanyl]propanoic acid
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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