Molecule ID: 132282465

IUPAC Name: (E)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadec-2-enoate

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#27.

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

InChI: InChI=1S/C22H40O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h13,15,18-20,22-24H,2-12,14,16-17H2,1H3,(H,25,26)/p-1/b15-13+/t18-,19+,20+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 5.9