Molecule ID: 25244466

IUPAC Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Description: The molecule is a phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.

SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC

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

InChI: InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,18-17-

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 11.0