Molecule ID: 132282478

IUPAC Name: (E)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadec-2-enoate

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#31, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#31.

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC/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][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][N][O]

InChI: InChI=1S/C24H44O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h15,17,20-22,24-26H,2-14,16,18-19H2,1H3,(H,27,28)/p-1/b17-15+/t20-,21+,22+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 7.0