Molecule ID: 70789026

IUPAC Name: [(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

Description: The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It derives from a N-tetradecanoylsphinganine.

SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C38H76NO11P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2)29-49-51(47,48)50-38-36(45)34(43)33(42)35(44)37(38)46/h30-31,33-38,40,42-46H,3-29H2,1-2H3,(H,39,41)(H,47,48)/p-1/t30-,31+,33?,34-,35+,36+,37+,38?/m0/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: 8.4