Molecule ID: 70679215

IUPAC Name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxytricosanoylamino)-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 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCCCC(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][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/C45H91N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-37-44(49)45(50)46-42(40-54-55(51,52)53-39-38-47(4,5)6)43(48)36-33-30-27-25-22-23-26-29-32-35-41(2)3/h33,36,41-44,48-49H,7-32,34-35,37-40H2,1-6H3,(H-,46,50,51,52)/b36-33+/t42-,43+,44?/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 14.5