Molecule ID: 70679205

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(icosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCC(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][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/C42H87N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(46)43-39(37-51-52(48,49)50-36-35-44(4,5)6)42(47)40(45)33-30-27-24-22-21-23-26-29-32-38(2)3/h38-40,42,45,47H,7-37H2,1-6H3,(H-,43,46,48,49)/t39-,40+,42-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 13.0