Molecule ID: 92044073

IUPAC Name: [(2R,3S,4S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxypentyl] dihydrogen phosphate

Description: The molecule is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a ligand epitope of Staphylococcus aureus. It has a role as an epitope. It derives from a 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol.

SMILES: CC(O)=N[C@H]1[C@H](O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)7(3-16)26-13(9)27-8(4-25-28(22,23)24)10(19)6(18)2-15/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 236.0 Ų
- LogP: -5.7