Molecule ID: 86289738

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

Description: The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (6R)-6-hydroxyheptanoic 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, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#1.

SMILES: C[C@H](CCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O

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

InChI: InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/t13-,14+,18-,19-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 2.8