Molecule ID: 132282450

IUPAC Name: 13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanoate

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Ring1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/p-1/t15-,16+,17+,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 4.4