Molecule ID: 70679189

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

Description: The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCC(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][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/C40H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(44)41-37(35-49-50(46,47)48-34-33-42(4,5)6)40(45)38(43)31-28-25-22-20-19-21-24-27-30-36(2)3/h36-38,40,43,45H,7-35H2,1-6H3,(H-,41,44,46,47)/t37-,38+,40-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 11.9