Molecule ID: 86289619

IUPAC Name: 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate

Description: The molecule is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid and a phytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.

SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 8.4