Molecule ID: 70679185

IUPAC Name: [(E,2S,3R)-3-hydroxy-15-methyl-2-(nonadecanoylamino)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 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCC(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][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/C41H83N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-41(45)42-39(37-49-50(46,47)48-36-35-43(4,5)6)40(44)33-30-27-24-21-19-20-23-26-29-32-38(2)3/h30,33,38-40,44H,7-29,31-32,34-37H2,1-6H3,(H-,42,45,46,47)/b33-30+/t39-,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 13.1