N-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide

• ChemBase编号: 133003
• 分子式: C58H98N2O43
• 平均质量: 1511.38632
• 单一同位素质量: 1510.55432981
• SMILES: CC1C(C(C(C(O1)OC1C(OC(C(C1OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)O)CO)O)O)O
• Canonical SMILES: OCC(C(C(C(C=O)O)O)OC1OC(COC2OC(CO)C(C(C2NC(=O)C)OC2OC(C)C(C(C2O)O)O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)OC1OC(C)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68)
• InChIKey: YOTBLRKYLWEPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
• IUPAC传统名: N-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
• 别名: TFLNH(a); Trifucosyllacto-N-hexaose a

登记号

• CAS号: 116883-09-1
• MDL号: MFCD00467032
• PubChem SID: 24900266; 162227280
• PubChem CID: 3392565

理论计算性质

• Acid pKa: 11.27867
• 质子受体: 43
• 质子供体: 26
• LogD (pH = 5.5): -15.170387
• LogD (pH = 7.4): -15.170442
• Log P: -15.170386
• 摩尔折射率: 314.2235 cm^3
• 极化性: 132.10948 Å^3
• 极化表面积: 708.47 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC)
• 生物来源: from human milk

详细说明

Sigma Aldrich - T5299

Other Notes
A natural nonasaccharide containing the Lewis-X substructure.