Molecule ID: 132472304

IUPAC Name: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-3-enoyl]oxypropyl] (Z)-octadec-9-enoate

Description: The molecule is a phosphatidylglycerol (18:1/16:1) in which the 1- and 2-acyl groups are specified as oleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:1/16:1) and a L-alpha-phosphatidylglycerol.

SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)C/C=C/CCCCCCCCCCCC

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@H1][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/C40H75O10P/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/h17-18,28,30,37-38,41-42H,3-16,19-27,29,31-36H2,1-2H3,(H,45,46)/b18-17-,30-28+/t37?,38-/m1/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 11.8