TOA
概要
| 表記: | 3-ammonio-3-deoxy-alpha-D-glucopyranose |
| 別名: | 3-DEOXY-3-AMINO GLUCOSE 3-ammonio-3-deoxy-alpha-D-glucose; 3-ammonio-3-deoxy-D-glucose; 3-ammonio-3-deoxy-glucose |
| 組成式: | C6 H14 N O5 |
| 電荷: | 1 |
| 化学式量: | 180.179 Da |
| 分子種別: | D-saccharide, alpha linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 3-ammonio-3-deoxy-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.5.0 | [(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]azanium |
| PDB-CARE | 1.0 | a-D-Glcp3N |
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 | 10.04 | OC1C([NH3+])C(O)C(OC1O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | [NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O |
| SMILES | CACTVS | 3.341 | [NH3+][CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[NH3+])O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)O)O)[NH3+])O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | BQCCAEOLPYCBAE-RXRWUWDJSA-O |
