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DHBMA-[13C3,15N] potassium Salt

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General Information
Catalog: BLP-005088
Molecular Formula: C6[13C]3H16K[15N]O5S
Molecular Weight: 293.36

Chemical Structure

Description	DHBMA-[13C3,15N] potassium Salt is the isotope-labelled potassium salt form of 4-(N-Acetyl-L-cystein-S-yl)-1,2-dihydroxybutane. DHBMA is a metabolite of butadiene used as a urinary biomarker for smoking-related urothelial carcinoma.
IUPAC Name	potassium;(2R)-2-(acetyl(15N)amino)-3-(3,4-dihydroxybutylsulfanyl)(1,2-13C2)propanoate
Related CAS	144889-50-9 (unlabelled free base)
Canonical SMILES	CC(=O)NC(CSCCC(CO)O)C(=O)[O-].[K+]
InChI	InChI=1S/C9H17NO5S.K/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11;/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15);/q;+1/p-1/t7?,8-;/m0./s1/i6+1,8+1,9+1,10+1;
InChI Key	NNUUNLFLIGUXDC-VSHLOZEMSA-M
Purity	>98%