HNW
概要
| 表記: | 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside |
| 別名: | D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannoside; 4-(3-hydroxyprop-1-yn-1-yl)phenyl D-mannoside; 4-(3-hydroxyprop-1-yn-1-yl)phenyl mannoside |
| 組成式: | C15 H18 O7 |
| 電荷: | 0 |
| 化学式量: | 310.299 Da |
| 分子種別: | D-saccharide |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside |
| OpenEye OEToolkits | 1.9.2 | (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-oxidanylprop-1-ynyl)phenoxy]oxane-3,4,5-triol |
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(c1ccc(C#CCO)cc1)C2OC(C(O)C(O)C2O)CO |
| InChI | InChI | 1.03 | InChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1 |
| InChIKey | InChI | 1.03 | GNTPQQUJBAFHOR-MRLBHPIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 |
| SMILES | CACTVS | 3.385 | OCC#Cc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C#CCO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C#CCO)OC2C(C(C(C(O2)CO)O)O)O |
