MNA
概要
| 表記: | 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid |
| 別名: | 2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID |
| 組成式: | C12 H21 N O9 |
| 電荷: | 0 |
| 化学式量: | 323.296 Da |
| 分子種別: | D-saccharide |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | methyl 5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| PDB-CARE | 1.0 | 2-O-methyl-5-N-acetyl-a-D-neuraminic 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 | ACDLabs | 10.04 | O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |
| SMILES | CACTVS | 3.341 | CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7+,8+,9+,10+,12+/m0/s1 |
| InChIKey | InChI | 1.03 | NJRVVFURCKKXOD-MIDKXNQYSA-N |
