Molecule ID: 132282471

IUPAC Name: (E)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadec-2-enoate

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#29.

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

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#Branch1][O][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][O][O]

InChI: InChI=1S/C23H42O6/c1-19-20(24)18-21(25)23(29-19)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(26)27/h14,16,19-21,23-25H,2-13,15,17-18H2,1H3,(H,26,27)/p-1/b16-14+/t19-,20+,21+,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 6.5