Molecule ID: 86290204

IUPAC Name: 13-hexadecanoyloxyoctadecanoic acid

Description: The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 13-hydroxystearic acid. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-PAHSA(1-).

SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 14.2