75660-79-6 (p抗原,D-Glucose,O-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1®3)-O-a-D-galactopyranosyl-(1®4)-O-b-D-galactopyranosyl-(1®4)-)

结构式:
CAS号:
75660-79-6
中文名称:
p抗原
英文名称:
D-Glucose,O-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1®3)-O-a-D-galactopyranosyl-(1®4)-O-b-D-galactopyranosyl-(1®4)-
分子式:
C26H45NO21
分子量:
707.629610776901

p抗原(75660-79-6)名称与标识符

名称

中文别名:
Globo-N-四糖;Globo四糖;p抗原;球形异四糖;
英文别名:
Globo-N-tetraose;3)-O-a-D-galactopyranosyl-(1&r...;3)-O-a-D-galactopyranosyl-(1®4)-O-b-D-galactopyranosyl-(1;4)-O-b-D-galactopyranosyl-(1®D-Glucose,O-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1®Gb4;globotetraose;P antigen - 5 mg;N-[2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;75660-79-6;N-{2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide;

标识符

InChIKey:
JMPCSGHAAIDYIN-UHFFFAOYSA-N
Inchi:
1S/C26H45NO21/c1-6(32)27-11-14(35)12(33)7(2-28)43-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-10(5-31)45-25(18(39)16(21)37)46-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)
SMILES:
O(C1C(C(C(C(CO)O1)O)OC1C(C(C(C(CO)O1)O)O)NC(C)=O)O)C1C(CO)OC(C(C1O)O)OC1C(CO)OC(C(C1O)O)O

p抗原(75660-79-6)物化性质

实验特性

  • LogP : -9.21410
  • PSA : 356.70000
  • 沸点 : 1123.3±65.0 °C at 760 mmHg
  • 熔点 : Not available
  • 闪点 : Not available
  • 颜色与性状 : NA
  • 密度 : 1.8±0.1 g/cm3

计算特性

  • 精确分子量 : 707.24800
  • 氢键供体数量 : 14
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 11
  • 同位素质量 : 707.248
  • 重原子数量 : 48
  • 复杂度 : 1030
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 19
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -8.5
  • 拓扑分子极性表面积 : 357A^2