Molecule ID: 70679116

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)-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 24 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCC(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][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/C46H95N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(50)46(52)47-42(40-56-57(53,54)55-39-38-48(4,5)6)45(51)43(49)36-33-30-27-25-24-26-29-32-35-41(2)3/h41-45,49-51H,7-40H2,1-6H3,(H-,47,52,53,54)/t42-,43+,44?,45-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 14.4