Molecule ID: 71296214

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

Description: The molecule is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as decanoyl. It is a conjugate base of a N-decanoylsphingosine 1-phosphate.

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

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][O-1][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C28H56NO6P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(30)26(25-35-36(32,33)34)29-28(31)24-22-20-17-10-8-6-4-2/h21,23,26-27,30H,3-20,22,24-25H2,1-2H3,(H,29,31)(H2,32,33,34)/p-2/b23-21+/t26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 8.4