Molecule ID: 131801228

IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[[(2R)-3-[[(2S)-3-[[(2S,3R,4R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxypentoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate

Description: The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-alpha-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H](O)COP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]

SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch2][Ring1][#Branch2][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-1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Branch1][N][=C][Branch1][C][C][O-1]

InChI: InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-5/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90+/m0/s1

Molecular Properties:
- Polar Surface Area: 660.0 Ų
- LogP: 4.3