Molecule ID: 118987307

IUPAC Name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxy-14-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a sphingomyelin obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a hexacosanoic acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCC(C)CC

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][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][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]

InChI: InChI=1S/C48H99N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-35-38-41-48(52)49-46(44-56-57(53,54)55-43-42-50(4,5)6)47(51)40-37-34-31-29-28-30-33-36-39-45(3)8-2/h45-47,51H,7-44H2,1-6H3,(H-,49,52,53,54)/t45?,46-,47+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 17.4