A1H09
Summary
| Name: | Haemophilus influenzae type b (Hib) DP3 oligosaccharide |
| Synonyms: | [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| Formula: | C30 H59 O34 P3 |
| Formal charge: | 0 |
| Formula weight: | 1056.69 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H59O34P3/c31-1-10(35)19(41)13(38)7-56-66(50,51)63-26-17(3-33)60-29(23(26)45)55-6-12(37)21(43)15(40)9-58-67(52,53)64-27-18(4-34)61-30(24(27)46)54-5-11(36)20(42)14(39)8-57-65(48,49)62-25-16(2-32)59-28(47)22(25)44/h10-47H,1-9H2,(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | MUJPLVAWHMKDRT-KFDLCVIWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]3[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO |
| SMILES | CACTVS | 3.385 | OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]2[CH](O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]3[CH](O)[CH](O)O[CH]3CO)O[CH]2CO)O[CH]1CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@H]([C@H]([C@H](CO[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(O1)O)O)OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP(=O)(O)OCC(C(C(COC3C(C(C(O3)CO)OP(=O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O)O)O)O)O |
