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64396-27-6 分子结构
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N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)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

ChemBase编号:131816
分子式:C52H88N2O39
平均质量:1365.24512
单一同位素质量:1364.49642101
SMILES和InChIs

SMILES:
CC1C(C(C(C(O1)OC1C(C(OC(C1OC1C(C(C(C(O1)CO)O)O)O)CO)OC1C(C(OC(C1O)OC1C(OC(C(C1OC1C(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)CO)O)CO)CO)O)NC(=O)C)O)O)O
Canonical 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)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O)O)O
InChI:
InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)90-42-23(53-14(3)62)46(85-21(10-60)40(42)88-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-47(24(54-15(4)63)43(41)91-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)
InChIKey:
QBJOQIQKFXHKEG-UHFFFAOYSA-N

引用这个纪录

CBID:131816 http://www.chembase.cn/molecule-131816.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)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传统名
N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)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
别名
DFLN(a)
DFLNH(a)
Difucosyllacto-N-hexaose A from human milk
CAS号
64396-27-6
MDL号
MFCD00467026
PubChem SID
162226093
PubChem CID
3643889

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
D0300 external link 加入购物车 请登录
数据来源 数据ID
PubChem 3643889 external link

理论计算性质

理论计算性质

JChem
Acid pKa 11.28789  质子受体 39 
质子供体 24  LogD (pH = 5.5) -14.446462 
LogD (pH = 7.4) -14.446514  Log P -14.446461 
摩尔折射率 283.3539 cm3 极化性 119.00926 Å3
极化表面积 649.55 Å2 可自由旋转的化学键 26 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 生物活性(PubChem)
欧盟危险性物质标志
B expand 查看数据来源
德国WGK号
3 expand 查看数据来源
保存温度
-20°C expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  D0300 external link
Other Notes
Octasaccharide containing the Lewis X substructure

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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