2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

• ChemBase编号: 131716
• 分子式: C29H49NO23
• 平均质量: 779.69226
• 单一同位素质量: 779.26953683
• SMILES: CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC1C(C(C(C(O1)CO)O)OC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O
• Canonical SMILES: OCC(C(C(C(C=O)O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)OC1(CC(O)C(C(O1)C(C(CO)O)O)NC(=O)C)C(=O)O)O)O
• InChI: InChI=1S/C29H49NO23/c1-8-16(40)19(43)20(44)26(48-8)50-22(12(38)5-32)23(13(39)6-33)51-27-21(45)25(18(42)14(7-34)49-27)53-29(28(46)47)3-10(36)15(30-9(2)35)24(52-29)17(41)11(37)4-31/h5,8,10-27,31,33-34,36-45H,3-4,6-7H2,1-2H3,(H,30,35)(H,46,47)
• InChIKey: FNCPZGGSTQEGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• IUPAC传统名: 2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• 别名: α-Neu-5Ac-(2→3)-β-D-Gal-(1→4)-(α-Fuc-[1→3])-Glc; SFL; 3′-N-Acetylneuraminyl-3-fucosyllactose sodium salt

登记号

• CAS号: 122560-33-2
• MDL号: MFCD00214222
• PubChem SID: 24890530; 162225993
• PubChem CID: 4105429

理论计算性质

• Acid pKa: 2.8378649
• 质子受体: 23
• 质子供体: 15
• LogD (pH = 5.5): -11.073162
• LogD (pH = 7.4): -11.9563465
• Log P: -8.465356
• 摩尔折射率: 160.8998 cm^3
• 极化性: 67.077835 Å^3
• 极化表面积: 401.84 Å^2
• 可自由旋转的化学键: 17
• 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