Molecule ID: 70679102

IUPAC Name: [(E,2S,3R)-3-hydroxy-15-methyl-2-(pentacosanoylamino)hexadec-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 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(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][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/C47H95N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34-37-40-47(51)48-45(43-55-56(52,53)54-42-41-49(4,5)6)46(50)39-36-33-30-27-25-26-29-32-35-38-44(2)3/h36,39,44-46,50H,7-35,37-38,40-43H2,1-6H3,(H-,48,51,52,53)/b39-36+/t45-,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 16.3