Molecule ID: 86289225

IUPAC Name: (4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino pentasaccharide.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]4O)O[C@H]([C@@H](O)CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2OP(=O)(O)OCCN)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C38H67N2O33P/c1-10(46)40-17-20(53)18(51)15(8-44)64-33(17)71-32-30(73-74(61,62)63-3-2-39)23(56)25(12(48)5-41)66-36(32)69-29-24(57)35(67-26-11(47)4-38(60,37(58)59)72-28(26)14(50)7-43)68-27(13(49)6-42)31(29)70-34-22(55)21(54)19(52)16(9-45)65-34/h11-36,41-45,47-57,60H,2-9,39H2,1H3,(H,40,46)(H,58,59)(H,61,62)/t11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,33-,34+,35+,36-,38?/m1/s1

Molecular Properties:
- Polar Surface Area: 575.0 Ų
- LogP: -15.3