Molecule ID: 70679260

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyheptacosanoylamino)-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 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(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][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C49H101N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-47(53)49(55)50-45(43-59-60(56,57)58-42-41-51(4,5)6)48(54)46(52)39-36-33-30-28-27-29-32-35-38-44(2)3/h44-48,52-54H,7-43H2,1-6H3,(H-,50,55,56,57)/t45-,46+,47?,48-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 16.0