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

• ChemBase编号: 133305
• 分子式: C18H34O13
• 平均质量: 458.45476
• 单一同位素质量: 458.19994115
• SMILES: C(COCCCOC1C(C(C(C(O1)CO)O)O)O)COC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(OCCCOCCCOC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C18H34O13/c19-7-9-11(21)13(23)15(25)17(30-9)28-5-1-3-27-4-2-6-29-18-16(26)14(24)12(22)10(8-20)31-18/h9-26H,1-8H2
• InChIKey: FROLUYNBHPUZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propoxy)propoxy]oxane-3,4,5-triol
• IUPAC传统名: 2-(hydroxymethyl)-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propoxy)propoxy]oxane-3,4,5-triol
• 别名: Digalactosyl diglyceride; DGDG; Digalactosyl diglyceride from whole wheat flour

登记号

• CAS号: 92457-02-8
• EC号: 296-281-4
• MDL号: MFCD00133266
• PubChem SID: 24893892; 162227582; 24863038
• PubChem CID: 4205683

理论计算性质

• Acid pKa: 11.909956
• 质子受体: 13
• 质子供体: 8
• LogD (pH = 5.5): -4.677407
• LogD (pH = 7.4): -4.6774197
• Log P: -4.6774063
• 摩尔折射率: 100.1545 cm^3
• 极化性: 41.332924 Å^3
• 极化表面积: 207.99 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: lyophilized powder

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% (TLC); ≥93% (TLC)
• 生物来源: from whole wheat flour