Molecule ID: 70679197

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(nonadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C41H85N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(45)42-38(36-50-51(47,48)49-35-34-43(4,5)6)41(46)39(44)32-29-26-23-21-20-22-25-28-31-37(2)3/h37-39,41,44,46H,7-36H2,1-6H3,(H-,42,45,47,48)/t38-,39+,41-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 12.4