CAS 25541-09-7|β-D-Gal-(1→4)-[α-L-Fuc-(1→3)]-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc|LNFP III|Lacto-N-fucopentaose III|Lewis-X pentasaccharide|N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5...

基本信息

化学结构

分子式

C₃₂H₅₅NO₂₅

分子量

853.7708

精确质量

853.30631627

电荷

InChI

InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)

InChIKey

WMYQZGAEYLPOSX-UHFFFAOYSA-N

Canonic Smiles

OCC(C(C(C(C=O)O)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O)O

Isomeric Smiles

CC1C(C(C(C(O1)OC1C(C(OC(C1OC1C(C(C(C(O1)CO)O)O)O)CO)OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)CO)O)NC(=O)C)O)O)O

计算属性

JChem

Acid pKa

11.409251

质子受体

质子供体

LogD (pH = 5.5)

-9.892829

LogD (pH = 7.4)

-9.89287

Log P

-9.892828

摩尔折射率

176.5564

极化性

74.03544

极化表面积

423.46

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

β-D-Gal-(1→4)-[α-L-Fuc-(1→3)]-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-GlcLNFP IIILacto-N-fucopentaose IIILewis-X pentasaccharideLex-lactose

IUPAC传统名

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

IUPAC标准名

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID

数据登录号