PRD_900134
Summary
| Name: | Blood group B H type 2 antigen, beta anomer |
| Formula: | C26 H45 N O20 |
| Fomular weight: | 691.63 |
| Component type: | saccharide |
| Polymer sequences: | NAG, GAL, FUC, GLA |
| Non-polymer components: | |
| BIRD class: | Antigen |
| Represented as: | branched |
| Description: | oligosaccharide with branches |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},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-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl -3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2,4-bis(oxidanyl)oxan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1 |
| InChIKey | InChI | 1.06 | NKJKPKMCVCXPMF-WXJHIGGDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](O[CH]2[CH](O[CH](CO)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)O[CH]4[CH](O)[CH](NC(C)=O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
