Molecule ID: 132282496

IUPAC Name: (E)-21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicos-2-enoate

Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#37.

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

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

InChI: InChI=1S/C27H50O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h18,20,23-25,27-29H,2-17,19,21-22H2,1H3,(H,30,31)/p-1/b20-18+/t23-,24+,25+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 8.6