Molecule ID: 86289222

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-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-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-galactose residue, two N-acetyl-D-glucosamine residues, a D-glucose 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 lgtB mutant of the core oligosaccharide of Neisseria meningitidis.

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(=O)(O)OCCN)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]5O)O[C@@H]4[C@@H](O)CO)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C52H90N3O43P/c1-13(63)54-23-28(72)25(69)19(9-59)85-45(23)93-40-27(71)21(11-61)87-48(33(40)77)92-39-22(12-62)88-47(31(75)30(39)74)95-43-37(17(67)7-57)91-49(90-36-15(65)5-52(81,51(79)80)97-38(36)18(68)8-58)34(78)41(43)94-50-44(96-46-24(55-14(2)64)29(73)26(70)20(10-60)86-46)42(98-99(82,83)84-4-3-53)32(76)35(89-50)16(66)6-56/h15-50,56-62,65-78,81H,3-12,53H2,1-2H3,(H,54,63)(H,55,64)(H,79,80)(H,82,83)/t15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40+,41-,42+,43-,44+,45+,46-,47+,48+,49+,50-,52?/m1/s1

Molecular Properties:
- Polar Surface Area: 742.0 Ų
- LogP: -19.1