64003-54-9 (LS-Tetrasaccharide b (LSTb),D-Glucose,O-(N-acetyl-a-neuraminosyl)-(2®6)-O-[b-D-galactopyranosyl-(1®3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®4)-)

CAS号:
64003-54-9
中文名称:
LS-Tetrasaccharide b (LSTb)
英文名称:
D-Glucose,O-(N-acetyl-a-neuraminosyl)-(2®6)-O-[b-D-galactopyranosyl-(1®3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®4)-
分子式:
C37H62N2O29
分子量:
998.884194850922

LS-Tetrasaccharide b (LSTb)(64003-54-9)名称与标识符

名称

中文别名:
LS-四糖B(LSTB);唾液酸乳糖-N-四 b;
英文别名:
LS-TETRASACCHARIDE B;LS-Tetrasaccharide b (LSTb);SIALYLLACTO-N-TETRAOSE B;3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranos;3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®4]-GLC SODIUM SALT;D-Glucose,O-(N-acetyl-a-neuraminosyl)-(2®LST B;LST C;LS-TETRASACCHARIDE C;N-ACETYLNEURAMIN-LACTO-N-TETRAOSE B SODIUM SALT;N-acetylneuramin-lacto-N-tetraose B*sodium;SIALYLLACTO-N-TETRAOSE C;64003-54-9;LS-Tetrasaccharide b, from human milk;SCHEMBL23857822;5-acetamido-2-[[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;D-Glucose,O-(N-acetyl-a-neuraminosyl)-(2®6)-O-[b-D-galactopyranosyl-(1®3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®4)-;CHEBI:88450;O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose;LSTb;Lacto-N-sialylpentaose b;Q27160324;D-Glucose, O-(N-acetyl-alpha-neuraminosyl)-(2-->6)-O-[beta-D-galactopyranosyl-(1-->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-->3)-O-beta-D-galactopyranosyl-(1-->4)-;O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose;CS-0620624;BB9EYQ6XEE;DTXSID80401591;HY-N10632;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;

标识符

MDL:
MFCD00214232
InChIKey:
SFMRPVLZMVJKGZ-UHFFFAOYSA-N
Inchi:
1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)
SMILES:
O1C(C(C(C(C1COC1(C(=O)O)CC(C(C(C(C(CO)O)O)O1)NC(C)=O)O)O)OC1C(C(C(C(CO)O1)O)O)O)NC(C)=O)OC1C(C(OC(C(CO)O)C(C(C=O)O)O)OC(CO)C1O)O

LS-Tetrasaccharide b (LSTb)(64003-54-9)物化性质

实验特性

  • LogP : -11.71780
  • PSA : 511.48000
  • 折射率 : 1.665
  • 沸点 : 1446.9°C at 760 mmHg
  • 闪点 : 828.8°C
  • 密度 : 1.74

计算特性

  • 精确分子量 : 1014.34000
  • 氢键供体数量 : 19
  • 氢键受体数量 : 32
  • 可旋转化学键数量 : 21
  • 同位素质量 : 998.344
  • 重原子数量 : 69
  • 复杂度 : 1640
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 25
  • 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) : -11.2
  • 拓扑分子极性表面积 : 510A^2

LS-Tetrasaccharide b (LSTb)(64003-54-9)安全信息

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