Molecule ID: 9939965

IUPAC Name: [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphinganine respectively. It has a role as a human metabolite and a mouse metabolite. It is a sphingomyelin 34:0 and a N-acylsphinganine-1-phosphocholine. It derives from a hexadecanoic acid.

SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

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][C][C][C]

InChI: InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 12.8