Molecule ID: 91826605

IUPAC Name: [(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[[2-azaniumylethoxy(oxido)phosphoryl]oxy-oxidophosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl] phosphate

Description: The molecule is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 4'-(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 4'-(2-aminoethyl diphosphate).

SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)OP(=O)(O)OCCN

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

InChI: InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-3/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1

Molecular Properties:
- Polar Surface Area: 480.0 Ų
- LogP: 22.3