57S
概要
| 表記: | 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol |
| 別名: | 4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol 4-O-[2-acetamido-2-deoxy-beta-D-glucosyl]-5-O-phosphono-D-ribitol; 4-O-[2-acetamido-2-deoxy-D-glucosyl]-5-O-phosphono-D-ribitol; 4-O-[2-acetamido-2-deoxy-glucosyl]-5-O-phosphono-D-ribitol |
| 組成式: | C13 H26 N O13 P |
| 電荷: | 0 |
| 化学式量: | 435.318 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-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,4S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)pentyl ] dihydrogen phosphate |
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 | C1(C(NC(C)=O)C(C(C(O1)CO)O)O)OC(COP(O)(O)=O)C(O)C(CO)O |
| InChI | InChI | 1.03 | InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)7(3-16)26-13(9)27-8(4-25-28(22,23)24)10(19)6(18)2-15/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13-/m0/s1 |
| InChIKey | InChI | 1.03 | VRKCYAMLHZHZPR-BXGOZMQFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CO |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(C(C(OC1OC(COP(=O)(O)O)C(C(CO)O)O)CO)O)O |
