Molecule ID: 70678628

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

Description: The molecule is an amino trisaccharide that consists of 6-sulfated N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.

SMILES: CC(O)=N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C20H35NO21S2/c1-5-10(24)12(26)13(27)19(37-5)41-16-9(21-6(2)23)18(29)38-8(4-36-43(30,31)32)15(16)40-20-14(28)17(42-44(33,34)35)11(25)7(3-22)39-20/h5,7-20,22,24-29H,3-4H2,1-2H3,(H,21,23)(H,30,31,32)(H,33,34,35)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18?,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 361.0 Ų
- LogP: -6.6