Molecule ID: 132282459

IUPAC Name: (E)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-2-enoate

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC/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][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=Branch2][O]

InChI: InChI=1S/C21H38O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h12,14,17-19,21-23H,2-11,13,15-16H2,1H3,(H,24,25)/p-1/b14-12+/t17-,18+,19+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 5.4