Molecule ID: 86289757

IUPAC Name: 7-[(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 7-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-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic acid.

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

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

InChI: InChI=1S/C22H29NO7/c1-14-19(30-21(27)16-13-23-17-9-6-5-8-15(16)17)12-18(24)22(29-14)28-11-7-3-2-4-10-20(25)26/h5-6,8-9,13-14,18-19,22-24H,2-4,7,10-12H2,1H3,(H,25,26)/t14-,18+,19+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 2.9