Molecule ID: 52940209

IUPAC Name: (Z)-12,13-dihydroxyoctadec-9-enoate

Description: The molecule is a monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 12,13-DiHOME.

SMILES: CCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)[O-]

SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/p-1/b11-8-

Molecular Properties:
- Polar Surface Area: 80.6 Ų
- LogP: 5.2