FSI
概要
| 表記: | 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid |
| 別名: | 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid 3-FLUOROSIALIC ACID; 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic acid; 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-L-manno-non-2-ulosonic acid; 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-manno-non-2-ulosonic acid |
| 組成式: | C11 H18 F N O9 |
| 電荷: | 0 |
| 化学式量: | 327.26 Da |
| 分子種別: | D-saccharide, beta linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,3R,4R,5R,6R)-5-acetamido-3-fluoranyl-2,4-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
| PDB-CARE | 1.0 | b-D-Neup5Ac3fluoro |
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 | ACDLabs | 12.01 | O=C(O)C1(O)OC(C(NC(=O)C)C(O)C1F)C(O)C(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | ALJLGESFXXDPKH-RISWTRDCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH]1[CH](O)[CH](F)[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)O)F)O |
