Molecule ID: 121232635

IUPAC Name: [(2S,3R)-3-hydroxy-2-(nonadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acylsphinganine-1-phosphocholine in which the ceramide N-acyl group is specified as nonadecanoyl. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 37:0. It derives from a nonadecanoic acid.

SMILES: CCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/t40-,41+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 14.4