Molecule ID: 70679177

IUPAC Name: [(E,2S,3R)-3-hydroxy-15-methyl-2-(octadecanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and an octadecanoic acid.

SMILES: CCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C

SELFIES: [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][C][Branch1][C][C][C]

InChI: InChI=1S/C40H81N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-40(44)41-38(36-48-49(45,46)47-35-34-42(4,5)6)39(43)32-29-26-23-20-18-19-22-25-28-31-37(2)3/h29,32,37-39,43H,7-28,30-31,33-36H2,1-6H3,(H-,41,44,45,46)/b32-29+/t38-,39+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 12.5