Molecule ID: 70678655

IUPAC Name: [(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate

Description: The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.

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

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

InChI: InChI=1S/C18H32O21S2/c1-4-7(19)9(21)13(25)17(35-4)39-15-10(22)8(20)5(2-33-40(27,28)29)37-18(15)38-14-6(3-34-41(30,31)32)36-16(26)12(24)11(14)23/h4-26H,2-3H2,1H3,(H,27,28,29)(H,30,31,32)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 352.0 Ų
- LogP: -7.1