Molecule ID: 132282484

IUPAC Name: (E)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadec-2-enoate

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#33, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#33.

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

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C][C][C][C][C][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][=N][O]

InChI: InChI=1S/C25H46O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h16,18,21-23,25-27H,2-15,17,19-20H2,1H3,(H,28,29)/p-1/b18-16+/t21-,22+,23+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 7.6