Molecule ID: 91666436

IUPAC Name: [(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

Description: The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a hexanoic acid. It is a conjugate acid of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).

SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C(O)CCCCC

SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C]

InChI: InChI=1S/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/b16-14-,21-20-/t42-/m1/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 14.2