Molecule ID: 45266810

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

Description: The molecule is a tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.

SMILES: O=C(O)[C@@]1(O[C@@H]2C[C@](OC[C@@H](O)[C@H]3O[C@@](O[C@@H]4C[C@](O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]4O)(C(=O)O)C[C@@H](O)[C@H]3O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1

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

InChI: InChI=1S/C32H50O29/c33-5-11(38)21-17(42)9(36)1-32(60-21,28(52)53)57-16-4-30(26(48)49,59-23(20(16)45)13(40)7-35)55-8-14(41)24-18(43)10(37)2-31(61-24,27(50)51)56-15-3-29(54,25(46)47)58-22(19(15)44)12(39)6-34/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 497.0 Ų
- LogP: -8.4