Molecule ID: 86289636

IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-4-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl acetate

Description: The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit. It has a role as an antigen.

SMILES: CC(=O)OC[C@H]1O[C@@H](O)[C@H](N=C(C)O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C30H49NO20/c1-8-16(35)20(39)26(51-29-21(40)24(47-13(6)34)17(36)9(2)45-29)30(46-8)50-25-18(37)10(3)44-28(22(25)41)49-23-15(31-11(4)32)27(42)48-14(19(23)38)7-43-12(5)33/h8-10,14-30,35-42H,7H2,1-6H3,(H,31,32)/t8-,9-,10-,14+,15+,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 308.0 Ų
- LogP: -5.3