PRD_002568
概要
| 名称: | Fluorinated GM1 ganglioside analogue |
| 組成式: | C49 H84 F2 N2 O27 |
| 化学式量: | 1171.185 |
| 分子種別: | saccharide |
| ポリマー配列: | GAL, NGA, 2FG, SIA |
| 非ポリマー要素: | |
| BIRDクラス: | Glycan component |
| PDB中の表現: | branched |
| 化合物の詳細: | In lipid rafts, GM1 gangliosides serve a role in several signaling systems. GM1 gangliosides promote differentiation of various neuronal cells. |
| 表記: | GM1 ganglioside lipids (monosialotetrahexosylgangliosides) belong to the group of gangliosides within the sphingolipids. Their structure consists of a ceramide backbone linked to an oligosaccharide unit made of five sugar molecules. In this analogue one of the five sugars is fluorinated and the ceramide backbone is replaced by an unsaturated hydrocarbon. |
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-2-yl]oxy-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3-oxidanyl-oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4F)[C@H]3NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1F |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4F)[CH]3NC(C)=O)[CH](O[C]5(C[CH](O)[CH](NC(C)=O)[CH](O5)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH](O)[CH]1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)F)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)F)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)F |
