NGE
Summary
| Name: | N-glycolyl-beta-neuraminic acid |
| Synonyms: | N-glycolylneuraminic acid sialic acid |
| Formula: | C11 H19 N O10 |
| Formal charge: | 0 |
| Formula weight: | 325.269 Da |
| Component type: | D-saccharide, beta linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid |
| OpenEye OEToolkits | 1.6.1 | (2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyethanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| GMML | 1.0 | DNeup5Gcb |
| GMML | 1.0 | N-glycolyl-b-D-neuraminic acid |
| PDB-CARE | 1.0 | b-D-Neup5Gc |
| GMML | 1.0 | Neu5Gc |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CO)C(O)C1 |
| SMILES_CANONICAL | CACTVS | 3.352 | OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O |
| SMILES | CACTVS | 3.352 | OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 |
| InChIKey | InChI | 1.03 | FDJKUWYYUZCUJX-AJKRCSPLSA-N |
