Molecule ID: 86290015

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

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

SMILES: CCCCCCCCCCCCC/C=C/[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][/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/C24H48NO6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(26)22(21-31-32(28,29)30)25-24(27)20-17-6-4-2/h18-19,22-23,26H,3-17,20-21H2,1-2H3,(H,25,27)(H2,28,29,30)/p-2/b19-18+/t22-,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 6.2