Molecule ID: 129011062

IUPAC Name: 2-(hexadecanoylamino)ethyl [(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] phosphate

Description: The molecule is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-O-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine; major species at pH 7.3. It derives from a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine.

SMILES: CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN=C([O-])CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-45-36-38(41)37-47-48(43,44)46-35-33-40-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38,41H,3-30,32-33,35-37H2,1-2H3,(H,40,42)(H,43,44)/p-1/b34-31-/t38-/m1/s1

Molecular Properties:
- Polar Surface Area: 117.0 Ų
- LogP: 13.8