Molecule ID: 86289767

IUPAC Name: 8-[3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynonanoic acid

Description: The molecule is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.

SMILES: C/C=C(\C)C(=O)OC1CC(O)C(OC(C)CCCCCCC(=O)O)OC1C

SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][O][C][Branch1][P][O][C][Branch1][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C][Ring2][Ring1][Ring1][C]

InChI: InChI=1S/C20H34O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,14-17,20-21H,6-12H2,1-4H3,(H,22,23)/b13-5+

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 3.3