Molecule ID: 86289759

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

Description: The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 5-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid and an oscr#9.

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

SELFIES: [C][C@@H1][O][C@@H1][Branch1][O][O][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring1][#C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C20H25NO7/c1-12-17(10-16(22)20(27-12)26-9-5-4-8-18(23)24)28-19(25)14-11-21-15-7-3-2-6-13(14)15/h2-3,6-7,11-12,16-17,20-22H,4-5,8-10H2,1H3,(H,23,24)/t12-,16+,17+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 2.0