CAS 37449-93-7(freeacid)|N-Acetylneuraminyl-lactose|Sialyllactose sodium salt|α-NeuNAc-(2→3)- and -(2→6)-β-D-Gal-(1→4)-D-Glc|disodium (2R,4S,5R,6R)-2-{[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymet...

基本信息

化学结构

分子式

C₄₆H₇₆N₂Na₂O₃₈

分子量

1311.06578

精确质量

1310.38714456

电荷

InChI

InChI=1S/2C23H39NO19.2Na/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-18(15(33)16(34)20(36)40-10)42-21-17(35)14(32)13(31)9(4-26)41-21;1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-16(35)20(36)39-10(5-27)17(19)41-21-15(34)14(33)13(32)9(4-26)40-21;;/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38);7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38);;/q;;2*+1/p-2/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20?,21-,23-;7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20?,21-,23+;;/m00../s1

InChIKey

CFDGOUWSZLIXEU-IAQYHCRJSA-L

Canonic Smiles

OC[C@H]([C@H]([C@@H]1O[C@@](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O.OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O.[Na+].[Na+]

Isomeric Smiles

CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O.CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O[C@H]1[C@@H]([C@H](OC([C@@H]1O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O.[Na+].[Na+]

计算属性

JChem

Acid pKa

2.8223083

质子受体

质子供体

LogD (pH = 5.5)

-9.72705

LogD (pH = 7.4)

-10.597927

Log P

-7.105609

摩尔折射率

139.4451

极化性

53.76653

极化表面积

337.91

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

N-Acetylneuraminyl-lactoseSialyllactose sodium saltα-NeuNAc-(2→3)- and -(2→6)-β-D-Gal-(1→4)-D-GlcNeuramin-lactose

IUPAC传统名

disodium (2R,4S,5R,6R)-2-{[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

IUPAC标准名

名称和标识

数据登录号

PubChem SID

24890758162227939

CAS号

37449-93-7(freeacid)

PubChem CID

16218893

数据登录号

化合物性质

产品相关信息

生物来源

from bovine colostrum

纯度

~80% (HPAE/PAD)

安全信息

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

德国WGK号

保存温度

-20°C

理化性质

lyophilized powder

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Sigma Aldrich

A3307

Other Notes
Mixture of (2→6′) and (2→3′) isomers.
Application
3′-Sialyllactose is a compound wherein the acetylneuraminyl (NANA) unit is connected to the galactosyl unit of lactose at the 3 position. In 6’-sialylactose, this connection is at the 6 position. 3′-Sialyllactose and 6′-Sialyllactose are used to differentiate and characterize binding domains of viruses, such as influenza and rhinitis viruses, that recognize NANA capped cell surface receptors. 3′-Sialyllactose and 6’-sialylactose are used as reference compounds in analytical methods developed to measure their presence in materials such as milk and colostrums.

描述信息

参考文献

PubChem文献

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参考文献

生物活性

PubChem BioAssay

生物活性

导航

基本信息

计算属性