128464-25-5 ((D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®2)]-O-b-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®4)]- (9CI))

结构式：

D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®2)]-O-b-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®4)]- (9CI)MOL文件

CAS号：

128464-25-5

英文名称：

D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®2)]-O-b-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®4)]- (9CI)

分子式：

C₃₂H₅₅NO₂₄

分子量：

837.771413087845

D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®2)]-O-b-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®4)]- (9CI)(128464-25-5)名称与标识符

名称

英文别名：

A-LE(B)-PENTASACCHARIDE;D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1®iso-A-Pentasaccharide;2)]-O-b-D-galactopyranosyl-(1®4)]- (9CI);iso-A-pentasaccharide from human urine;α-galnac-(1→3)-(α-fuc-[1→2])-β-gal-(1→3)-(α-fuc-[1→4])-glc;ALPHA-GALNAC-[1->3]-[ALPHA-FUC-(1->2)]-BETA-GAL-[1->3]-[ALPHA-FUC-(1->4)]-GLC;A-Leb-Pentasaccharide, α-GalNAc-(1-3)-(α-Fuc-[1-2])-β-Gal-(1-3)-(α-Fuc-[1-4])-Glc;128464-25-5;WURCS=2.0/4,5,4/[a2122h-1x_1-5][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O]/1-2-3-4-3/a3-b1_a4-e1_b2-c1_b3-d1;CHEBI:148995;DTXSID70745638;N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-2,3-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;Fuc(a1-2)[GalNAc(a1-3)]Gal(b1-3)[Fuc(a1-4)]Glc;6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->4)]-D-gluco-hexopyranose;iso-A-Pentasaccharide, from human urine, >=90%;2-Acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-D-glucopyranose;

标识符

InChIKey：

ZBXMDMBUJYNWCZ-NLMCABFBSA-N

Inchi：

1S/C32H55NO24/c1-7-14(38)19(43)21(45)30(49-7)54-24-12(6-36)51-28(48)23(47)26(24)56-32-27(57-31-22(46)20(44)15(39)8(2)50-31)25(17(41)11(5-35)53-32)55-29-13(33-9(3)37)18(42)16(40)10(4-34)52-29/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23+,24+,25-,26+,27+,28?,29+,30-,31-,32-/m0/s1

SMILES：

O([C@@H]1[C@H](C(O)O[C@H](CO)[C@H]1O[C@H]1[C@H]([C@@H]([C@@H]([C@H](C)O1)O)O)O)O)[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)NC(C)=O)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](C)O1)O)O)O

D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®2)]-O-b-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®4)]- (9CI)(128464-25-5)物化性质

计算特性

精确分子量 : 837.31140162g/mol
氢键供体数量 : 15
氢键受体数量 : 24
可旋转化学键数量 : 12
同位素质量 : 837.31140162g/mol
重原子数量 : 57
复杂度 : 1290
同位素原子数量 : 0
确定原子立构中心数量 : 24
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -8.5
拓扑分子极性表面积 : 395Å²

D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®2)]-O-b-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®4)]- (9CI)(128464-25-5)安全信息

WGK Germany： 3

D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®2)]-O-b-D-galactopyranosyl-(1®3)-O-[6-deoxy-a-L-galactopyranosyl-(1®4)]- (9CI)(128464-25-5)推荐厂家更多厂家(1)

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128464-25-5 ((D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1&reg;3)-O-[6-deoxy-a-L-galactopyranosyl-(1&reg;2)]-O-b-D-galactopyranosyl-(1&reg;3)-O-[6-deoxy-a-L-galactopyranosyl-(1&reg;4)]- (9CI))

D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1&reg;3)-O-[6-deoxy-a-L-galactopyranosyl-(1&reg;2)]-O-b-D-galactopyranosyl-(1&reg;3)-O-[6-deoxy-a-L-galactopyranosyl-(1&reg;4)]- (9CI)(128464-25-5)名称与标识符

名称

标识符

D-Glucose,O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1&reg;3)-O-[6-deoxy-a-L-galactopyranosyl-(1&reg;2)]-O-b-D-galactopyranosyl-(1&reg;3)-O-[6-deoxy-a-L-galactopyranosyl-(1&reg;4)]- (9CI)(128464-25-5)物化性质