Molecule ID: 45480615

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

Description: The molecule is a branched pentasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->3), (1->2) and (1->4), to the the mannose residue of which is also linked (1->3) an alpha-D-abequose residue; epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.

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

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

InChI: InChI=1S/C30H52O22/c1-7-10(33)4-11(34)27(45-7)51-24-16(37)13(6-32)48-30(49-22-9(3)44-26(43)19(40)18(22)39)25(24)52-29-21(42)23(15(36)12(5-31)47-29)50-28-20(41)17(38)14(35)8(2)46-28/h7-43H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 346.0 Ų
- LogP: -6.5