Molecule ID: 92136141

IUPAC Name: [(2S,3S,4R)-2-(hexanoylamino)-3,4-dihydroxyoctadecyl] phosphate

Description: The molecule is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of N-hexanoylphytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a N-hexanoylphytosphingosine 1-phosphate.

SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCC

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

InChI: InChI=1S/C24H50NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)24(28)21(20-32-33(29,30)31)25-23(27)19-16-6-4-2/h21-22,24,26,28H,3-20H2,1-2H3,(H,25,27)(H2,29,30,31)/p-2/t21-,22+,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 5.5