Molecule ID: 70679083

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)-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 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(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][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/C48H99N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(52)48(54)49-44(42-58-59(55,56)57-41-40-50(4,5)6)47(53)45(51)38-35-32-29-27-26-28-31-34-37-43(2)3/h43-47,51-53H,7-42H2,1-6H3,(H-,49,54,55,56)/t44-,45+,46?,47-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 15.5