Molecule ID: 86289130

IUPAC Name: [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4-[[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate

Description: The molecule is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.

SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O

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

InChI: InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/p-5/b20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1

Molecular Properties:
- Polar Surface Area: 317.0 Ų
- LogP: 8.9