Obsolete: TF0
Summary
| Name: | 2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranose |
| Synonyms: | TF antigen |
| Formula: | C14 H25 N O11 |
| Formal charge: | 0 |
| Formula weight: | 383.348 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranose |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,5-bis(oxidanyl)oxan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(O)C(OC1C(NC(C)=O)C(OC(C1O)CO)O)OC(CO)C(C2O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 |
| InChIKey | InChI | 1.03 | HMQPEDMEOBLSQB-IQKNWYLPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O |
