Molecule ID: 128812

IUPAC Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate

Description: The molecule is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).

SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(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][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]

InChI: InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20?,21-,22+,23-,24-,25?/m1/s1

Molecular Properties:
- Polar Surface Area: 210.0 Ų
- LogP: 1.6