Molecule ID: 5288335

IUPAC Name: (2R,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-2,3,4-triol

Description: The molecule is a branched octasaccharide consisting of two repeating tetrasaccharide units; part of the O-specific polysaccharide from S. enteritidis. It has a role as an epitope.

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

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

InChI: InChI=1S/C48H82O35/c1-11-15(53)5-17(55)42(70-11)80-37-25(59)21(9-51)75-47(39(37)82-45-31(65)27(61)23(57)19(7-49)73-45)78-35-14(4)72-44(32(66)29(35)63)79-36-24(58)20(8-50)74-46(33(36)67)83-40-38(81-43-18(56)6-16(54)12(2)71-43)26(60)22(10-52)76-48(40)77-34-13(3)69-41(68)30(64)28(34)62/h11-68H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-/m1/s1

Molecular Properties:
- Polar Surface Area: 543.0 Ų
- LogP: -9.8