(2S,4S,5S)-2-{[(1Z)-1-(hydroxyimino)-5-methanesulfinylpentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 166700
• 分子式: C12H23NO7S2
• 平均质量: 357.44352
• 单一同位素质量: 357.09159408
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)S/C(=N\O)/CCCCS(=O)C)O)O)O
• Canonical SMILES: OCC1O[C@@H](S/C(=N\O)/CCCCS(=O)C)C([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H23NO7S2/c1-22(19)5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)20-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7?,9-,10+,11?,12+,22?/m1/s1
• InChIKey: UYHMVWFYYZIVOP-RUAQSNJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5S)-2-{[(1Z)-1-(hydroxyimino)-5-methanesulfinylpentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,4S,5S)-2-{[(1Z)-1-(hydroxyimino)-5-methanesulfinylpentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: 1-Thio-1-[N-hydroxy-5-(methylsulfinyl)pentanimidate] β-D-Glucopyranose; 4-Methylsulfinylbutyldesulfoglucosinolate; Desulfo Glucoraphanin

登记号

• CAS号: 287966-62-5
• PubChem SID: 162260833
• PubChem CID: 71315835

理论计算性质

• Acid pKa: 9.395626
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -2.6995087
• LogD (pH = 7.4): -2.703795
• Log P: -2.699448
• 摩尔折射率: 83.6272 cm^3
• 极化性: 33.623367 Å^3
• 极化表面积: 139.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Pale Beige Solid
• 熔点: 140-143°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D297910

Glucosinolate analog of Glucoraphanin found in cruciferous vegetables such as broccoli and cauliflower.

参考文献

• Lee, J.G. et al.: Horticult. Env. Biotech., 50, 509 (2009)
• KIm, J.K. et al.: Food Chem., 119, 423 (2009)