Molecule ID: 57339213

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

Description: The molecule is an anionic C20 phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of C20 phytosphingosine 1-phosphate; major species at pH 7.3. It derives from a C20 phytosphingosine(1+). It is a conjugate acid of a C20 phytosphingosine 1-phosphate.

SMILES: CCCCCCCCCCCCCCCC[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][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/C20H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(23)18(21)17-27-28(24,25)26/h18-20,22-23H,2-17,21H2,1H3,(H2,24,25,26)/p-1/t18-,19+,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 2.2