(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol

• ChemBase编号: 128600
• 分子式: C12H22O11
• 平均质量: 342.29648
• 单一同位素质量: 342.11621152
• SMILES: O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1
• InChIKey: QIGJYVCQYDKYDW-NSYYTRPSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol; (3R,4S,5R,6R)-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,5-triol
• IUPAC传统名: nigerose; (3R,4S,5R,6R)-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,5-triol
• 别名: 3-O-α-D-Glucopyranosyl-D-glucose; Sakebiose; Nigerose; 3-O-α-D-glucopyranosyl-D-glucose; Nigerose

登记号

• CAS号: 497-48-3
• MDL号: MFCD00057489
• PubChem SID: 162222907
• PubChem CID: 439512
• Chemspider ID: 388607
• 医学主题词(MeSH): Nigerose
• 维基百科标题: Nigerose

理论计算性质

• Acid pKa: 11.253927
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034354
• Log P: -4.703375
• 摩尔折射率: 68.3367 cm^3
• 极化性: 28.969793 Å^3
• 极化表面积: 189.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C12H22O11

详细说明

Sigma Aldrich - 08602

Application
Nigerose (Sakebiose), an α(1,3) linked glucose disaccaharide, is used as a substrate to identify, differentiate and quantify enzymes such as nigerose phosphorylase(s) and α-glucosidase(s).