Molecule ID: 70679199

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyoctadecanoylamino)-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 18 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: CCCCCCCCCCCCCCCCC(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][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/C40H83N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-38(44)40(46)41-36(34-50-51(47,48)49-33-32-42(4,5)6)39(45)37(43)30-27-24-21-19-18-20-23-26-29-35(2)3/h35-39,43-45H,7-34H2,1-6H3,(H-,41,46,47,48)/t36-,37+,38?,39-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 11.2