Molecule ID: 70679193

IUPAC Name: [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.

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

SELFIES: [C][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][Branch1][C][C][C]

InChI: InChI=1S/C42H85N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-42(46)43-40(38-50-51(47,48)49-37-36-44(4,5)6)41(45)34-31-28-25-22-20-21-24-27-30-33-39(2)3/h31,34,39-41,45H,7-30,32-33,35-38H2,1-6H3,(H-,43,46,47,48)/b34-31+/t40-,41+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 13.6