Molecule ID: 86289885

IUPAC Name: (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid

Description: The molecule is a 4-O-(p-hydroxybenzoyl)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-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid 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@H](CCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccc(O)cc2)C[C@H]1O

SELFIES: [C][C@H1][Branch1][N][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@H1][Ring1][P][O]

InChI: InChI=1S/C22H30O8/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16/h6,8-12,14-15,18-19,22-24H,3-5,7,13H2,1-2H3,(H,25,26)/b8-6+/t14-,15+,18-,19-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: 3.3