Molecule ID: 70679249

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

Description: The molecule is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCC(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][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/C38H79N2O7P/c1-7-8-9-10-11-12-13-14-15-16-21-24-27-30-37(42)39-35(33-47-48(44,45)46-32-31-40(4,5)6)38(43)36(41)29-26-23-20-18-17-19-22-25-28-34(2)3/h34-36,38,41,43H,7-33H2,1-6H3,(H-,39,42,44,45)/t35-,36+,38-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 10.8