Molecule ID: 134160285

IUPAC Name: (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[2-[2-[(2S,3R,4S,5R,6S)-6-carboxy-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.

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

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

InChI: InChI=1S/C28H42O26S2/c29-5-7(31)17(21(39)40)53-27(9(5)33)49-15-11(35)19(23(43)44)51-25(13(15)37)47-1-3-55-56-4-2-48-26-14(38)16(12(36)20(52-26)24(45)46)50-28-10(34)6(30)8(32)18(54-28)22(41)42/h5-20,25-38H,1-4H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14+,15-,16-,17-,18-,19-,20-,25-,26-,27-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 476.0 Ų
- LogP: -5.8