Molecule ID: 49859598

IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] hexadecanoate

Description: The molecule is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 195.0 Ų
- LogP: 11.1