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183245-44-5 | L-Valine, N-(2,3,4-trihydroxybutyl)-
CAS No: 183245-44-5 Catalog No: AG0027F1 MDL No:
Product Description
Catalog Number:
AG0027F1
Chemical Name:
L-Valine, N-(2,3,4-trihydroxybutyl)-
CAS Number:
183245-44-5
Molecular Formula:
C9H19NO5
Molecular Weight:
221.2509
IUPAC Name:
(2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid
InChI:
InChI=1S/C9H19NO5/c1-5(2)8(9(14)15)10-3-6(12)7(13)4-11/h5-8,10-13H,3-4H2,1-2H3,(H,14,15)/t6?,7?,8-/m0/s1
InChI Key:
RDRWAVXWDDQLBN-RRQHEKLDSA-N
SMILES:
OCC(C(CN[C@H](C(=O)O)C(C)C)O)O
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
221.126g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
221.253g/mol
Monoisotopic Mass:
221.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.4
Literature
| Title | Journal |
|---|---|
| Hemoglobin adducts in 1,3-butadiene exposed Czech workers: female-male comparisons. | Chemico-biological interactions 20101205 |
| Genotoxicity of 1,3-butadiene and its epoxy intermediates. | Research report (Health Effects Institute) 20090801 |
| Molecular epidemiological studies in 1,3-butadiene exposed Czech workers: female-male comparisons. | Chemico-biological interactions 20070320 |
| N-terminal globin adducts as biomarkers for formation of butadiene derived epoxides. | Chemico-biological interactions 20070320 |
| Quantification of DNA and hemoglobin adducts of 3,4-epoxy-1,2-butanediol in rodents exposed to 3-butene-1,2-diol. | Carcinogenesis 20050901 |
| Ratios of N-(2,3,4-trihydroxybutyl) valine and N-(2-hydroxy-3-butenyl) valine formed hemoglobin adducts in female mice inhalation exposure with 1,3-butadiene. | Toxicology and industrial health 20050301 |
| Hemoglobin adduct levels in rat and mouse treated with 1,2:3,4-diepoxybutane. | Chemical research in toxicology 20040601 |
| Dose responses for the formation of hemoglobin adducts and urinary metabolites in rats and mice exposed by inhalation to low concentrations of 1,3-[2,3-(14)C]-butadiene. | Chemico-biological interactions 20040315 |
| Biomarkers in Czech workers exposed to 1,3-butadiene: a transitional epidemiologic study. | Research report (Health Effects Institute) 20030601 |
| Influence of metabolic genotypes on biomarkers of exposure to 1,3-butadiene in humans. | Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20021001 |
| Markers for carcinogenicity among butadiene-polymer workers in China. | Chemico-biological interactions 20010601 |
| Hemoglobin adducts as biomarkers of 1,3-butadiene in occupationally low exposed Italian workers and a few diesel-exposed miners. | Chemico-biological interactions 20010601 |
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