Molecule ID: 132282453

IUPAC Name: (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoate

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.

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

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Ring2][O][C][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][Branch2][O]

InChI: InChI=1S/C20H36O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h11,13,16-18,20-22H,2-10,12,14-15H2,1H3,(H,23,24)/p-1/b13-11+/t16-,17+,18+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 4.9