SI3
Summary
| Name: | 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid |
| Synonyms: | N-acetylneuraminic acid, ketone form |
| Formula: | C11 H19 N O9 |
| Formal charge: | 0 |
| Formula weight: | 309.27 Da |
| Component type: | D-SACCHARIDE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid |
| OpenEye OEToolkits | 1.7.6 | (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentakis(oxidanyl)-2-oxidanylidene-nonanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | KBGAYAKRZNYFFG-BOHATCBPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH]([CH](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O |
