Molecule ID: 53239729

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

Description: The molecule is a branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position. It has a role as a carbohydrate allergen.

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

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

InChI: InChI=1S/C23H40O20/c24-1-6-10(28)13(31)16(34)21(40-6)38-4-8-12(30)18(42-23-17(35)14(32)11(29)7(2-25)41-23)19(20(36)39-8)43-22-15(33)9(27)5(26)3-37-22/h5-36H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13+,14+,15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 328.0 Ų
- LogP: -7.9