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120864-60-0 分子结构
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N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase编号:130998
分子式:C58H98N2O43
平均质量:1511.38632
单一同位素质量:1510.55432981
SMILES和InChIs

SMILES:
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)O)O)CO)CO)CO)CO)O)CO)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O
InChI:
InChI=1S/C58H98N2O43/c1-12-25(69)30(74)37(81)53(87-12)98-45-22(11-66)94-52(24(60-16(5)68)47(45)101-58-49(33(77)28(72)17(6-61)92-58)103-55-39(83)32(76)27(71)14(3)89-55)102-48-29(73)18(7-62)91-57(41(48)85)99-44-21(10-65)93-51(23(59-15(4)67)46(44)100-54-38(82)31(75)26(70)13(2)88-54)96-43-20(9-64)95-56(40(84)35(43)79)97-42-19(8-63)90-50(86)36(80)34(42)78/h12-14,17-58,61-66,69-86H,6-11H2,1-5H3,(H,59,67)(H,60,68)/t12-,13-,14-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50?,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
InChIKey:
UDPJUZHRJSHBSS-SZXKDJIISA-N

引用这个纪录

CBID:130998 http://www.chembase.cn/molecule-130998.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-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC传统名
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
别名
α-Fuc-(1→2)-β-Gal-(1→3)-[α-Fuc-(1→4)]-β-GlcNAc-(1→3)-β-Gal-(1→4)-[α-Fuc-(1→3)]-β-GlcNAc-(1→3)-β-Gal-(1→4)-Glc
Leb-Lex-L nonasaccharide
Trifucosyl-para-lacto-N-hexaose
CAS号
120864-60-0
PubChem SID
162225276
PubChem CID
71308374

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
T1303 external link 加入购物车 请登录
数据来源 数据ID
PubChem 71308374 external link

理论计算性质

理论计算性质

JChem
Acid pKa 11.078682  质子受体 43 
质子供体 26  LogD (pH = 5.5) -14.534566 
LogD (pH = 7.4) -14.534654  Log P -14.534565 
摩尔折射率 312.8013 cm3 极化性 132.01222 Å3
极化表面积 700.63 Å2 可自由旋转的化学键 24 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 产品相关信息 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
2-8°C expand 查看数据来源
纯度
≥90% (HPLC) expand 查看数据来源
生物来源
from human milk expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  T1303 external link
Other Notes
Lewis-b, Lewis-X dimer attached to lactose

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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