Molecule ID: 25245908

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

Description: The molecule is an ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3. It is an ammonium ion derivative and a sphingoid-1-phosphocholine(1+). It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosylphosphocholine acid.

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

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

InChI: InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 4.7