Molecule ID: 70679195

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

SMILES: CCCCCCCCCCCCCCCCCC(O)C(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][Branch1][C][O][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/C41H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-40(45)41(46)42-38(36-50-51(47,48)49-35-34-43(4,5)6)39(44)32-29-26-23-21-18-19-22-25-28-31-37(2)3/h29,32,37-40,44-45H,7-28,30-31,33-36H2,1-6H3,(H-,42,46,47,48)/b32-29+/t38-,39+,40?/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 12.3