Molecule ID: 57339286

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

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

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

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][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]

InChI: InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 1.1