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82867-73-0 分子结构
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N-[4-({5-[(4-{[3,5-bis({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy})-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl)oxy]-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

ChemBase编号:131138
分子式:C76H127N5O56
平均质量:2006.82148
单一同位素质量:2005.72436781
SMILES和InChIs

SMILES:
CC(=O)NC1C(C(C(OC1OC1C(OC(C(C1O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC1C(OC(C(C1O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)COC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)OC1C(C(C(C(O1)CO)O)O)O)O
Canonical SMILES:
O=CC(C(C(C(CO)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(COC2OC(CO)C(C(C2OC2OC(CO)C(C(C2NC(=O)C)O)OC2OC(CO)C(C(C2O)O)O)O)O)C(C(C1O)OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1O)O)O)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1O)O)O)O)O)NC(=O)C
InChI:
InChI=1S/C76H127N5O56/c1-18(93)77-23(6-82)39(99)58(24(98)7-83)129-67-35(78-19(2)94)45(105)62(32(15-91)123-67)134-74-57(117)64(44(104)34(128-74)17-118-75-65(52(112)43(103)28(11-87)122-75)136-69-37(80-21(4)96)47(107)60(30(13-89)125-69)132-72-54(114)50(110)41(101)26(9-85)120-72)135-76-66(137-70-38(81-22(5)97)48(108)61(31(14-90)126-70)133-73-55(115)51(111)42(102)27(10-86)121-73)56(116)63(33(16-92)127-76)130-68-36(79-20(3)95)46(106)59(29(12-88)124-68)131-71-53(113)49(109)40(100)25(8-84)119-71/h6,23-76,83-92,98-117H,7-17H2,1-5H3,(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H,81,97)
InChIKey:
JGFOSCCAWJEWHH-UHFFFAOYSA-N

引用这个纪录

CBID:131138 http://www.chembase.cn/molecule-131138.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-[4-({5-[(4-{[3,5-bis({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy})-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl)oxy]-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
IUPAC传统名
N-[4-({5-[(4-{[3,5-bis({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy})-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl)oxy]-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
别名
NA3 Glycan
[Gal-GlcNAc]3-Man3-GlcNAc2
Asialo, galactosylated, triantennary N-glycan
Mannotriose-di-(N-acetyl-D-glucosamine), tris(galactosyl-N-acetyl-D-glucosaminyl)
CAS号
82867-73-0
MDL号
MFCD00467029
PubChem SID
162225416
PubChem CID
3269787

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
M8793 external link 加入购物车 请登录
数据来源 数据ID
PubChem 3269787 external link

理论计算性质

理论计算性质

JChem
LogD (pH = 7.4) -22.716969  Log P -22.716892 
摩尔折射率 416.9851 cm3 极化性 174.61906 Å3
极化表面积 954.07 Å2 可自由旋转的化学键 40 
里宾斯基五规则 false  Acid pKa 11.126544 
质子受体 56  质子供体 35 
LogD (pH = 5.5) -22.716894 

分子性质

分子性质

安全信息 生物活性(PubChem)
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 -  M8793 external link
Other Notes
Complex N-linked oligosaccharide from human α1-acid glycoprotein.

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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