Molecule ID: 70679161

IUPAC Name: [(E,2S,3R)-2-(heptacosanoylamino)-3-hydroxy-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 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(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][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/C49H99N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-36-39-42-49(53)50-47(45-57-58(54,55)56-44-43-51(4,5)6)48(52)41-38-35-32-29-27-28-31-34-37-40-46(2)3/h38,41,46-48,52H,7-37,39-40,42-45H2,1-6H3,(H-,50,53,54,55)/b41-38+/t47-,48+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 17.4