Molecule ID: 86289766

IUPAC Name: (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid

Description: The molecule is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.

SMILES: C/C=C(\C)C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC/C=C/C(=O)O)O[C@H]1C

SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@H1][Branch1][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][Ring1][C]

InChI: InChI=1S/C20H32O7/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/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23)/b11-9+,13-5+/t14-,15+,16-,17-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 3.2