Molecule ID: 70679173

IUPAC Name: [(2S,3S,4R)-2-(henicosanoylamino)-3,4-dihydroxy-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 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCC(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][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/C43H89N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-42(47)44-40(38-52-53(49,50)51-37-36-45(4,5)6)43(48)41(46)34-31-28-25-23-22-24-27-30-33-39(2)3/h39-41,43,46,48H,7-38H2,1-6H3,(H-,44,47,49,50)/t40-,41+,43-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 13.5