Molecule ID: 71776677

IUPAC Name: [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] phosphate

Description: The molecule is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is a conjugate base of a N-acetylsphingosine 1-phosphate.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)N=C(C)[O-]

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

InChI: InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/p-2/b16-15+/t19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 4.3