Molecule ID: 70698396

IUPAC Name: [(2S,3S,4R)-2-(docosanoylamino)-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 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCC(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][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/C44H91N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(48)45-41(39-53-54(50,51)52-38-37-46(4,5)6)44(49)42(47)35-32-29-26-24-23-25-28-31-34-40(2)3/h40-42,44,47,49H,7-39H2,1-6H3,(H-,45,48,50,51)/t41-,42+,44-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 14.1