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

• ChemBase编号: 132308
• 分子式: C12H22O11
• 平均质量: 342.29648
• 单一同位素质量: 342.11621152
• SMILES: C(C1C(C(C(C(O1)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(O)C(C(C1O)OC1OC(CO)C(C(C1O)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
• InChIKey: QIGJYVCQYDKYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,5-triol
• IUPAC传统名: 6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,5-triol
• 别名: 2-epi-Lactose; 4-O-β-Galactopyranosyl-D-mannopyranose; α-D-Man-(1→3)-D-Man; 3-O-α-D-Mannopyranosyl-D-mannopyranose; 3α-Mannobiose

登记号

• CAS号: 23745-85-9; 20869-27-6
• MDL号: MFCD00070338; MFCD00070173
• PubChem SID: 24895027; 24897295; 162226585
• PubChem CID: 4195243

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
• 保存温度: -20°C

产品相关信息

• 纯度: ~95%; ≥98% (GC)
• 简要说明: Mixed anomers

详细说明

Sigma Aldrich - M8897

Biochem/physiol Actions
Postulated to be the major antigenic determinant in the cell wall of yeast.1An inhibitor of fimbrial lectins from enterobacteria.2,3