Molecule ID: 45480598

IUPAC Name: (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a linear tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue linked sequentially (1->2), (1->2) and (1->5); corresponds to the tetrasaccharide epitope from Haemophilus influenzae MAHI 3. It has a role as an epitope.

SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1

SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][=Branch2][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][S][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][Ring2][Ring2][=Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Branch1][Ring2]

InChI: InChI=1S/C29H50O26/c30-2-7(35)18-12(40)11(39)15(43)25(49-18)54-24-14(42)13(41)19(8(36)3-31)51-27(24)53-23-16(44)20(9(37)4-32)50-26(17(23)45)52-21-6(34)1-29(48,28(46)47)55-22(21)10(38)5-33/h6-27,30-45,48H,1-5H2,(H,46,47)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 446.0 Ų
- LogP: -10.0