Molecule ID: 91825605

IUPAC Name: [(2R,3R,5R,6S)-4-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,3,5,6-tetrahydroxycyclohexyl] phosphate

Description: The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).

SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O)OC(=O)CCCCCCC

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

InChI: InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21+,22-,23-,24?,25?/m1/s1

Molecular Properties:
- Polar Surface Area: 265.0 Ų
- LogP: 0.2