Molecule ID: 70679243

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

Description: The molecule is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic 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 a hexadecanoic acid.

SMILES: CCCCCCCCCCCCCCCC(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][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/C38H77N2O6P/c1-7-8-9-10-11-12-13-14-15-19-22-25-28-31-38(42)39-36(34-46-47(43,44)45-33-32-40(4,5)6)37(41)30-27-24-21-18-16-17-20-23-26-29-35(2)3/h27,30,35-37,41H,7-26,28-29,31-34H2,1-6H3,(H-,39,42,43,44)/b30-27+/t36-,37+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 11.4