Molecule ID: 86289763

IUPAC Name: (E)-11-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyundec-2-enoic acid

Description: The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-11-hydroxyundec-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-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-11-hydroxyundec-2-enoic acid and an oscr#17.

SMILES: C[C@@H]1O[C@@H](OCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12

SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C26H35NO7/c1-18-23(34-25(31)20-17-27-21-13-10-9-12-19(20)21)16-22(28)26(33-18)32-15-11-7-5-3-2-4-6-8-14-24(29)30/h8-10,12-14,17-18,22-23,26-28H,2-7,11,15-16H2,1H3,(H,29,30)/b14-8+/t18-,22+,23+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 4.9