Molecule ID: 86289755

IUPAC Name: (E,12R)-12-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxytridec-2-enoic acid

Description: The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,12R)-12-hydroxytridec-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-1)-hydroxy fatty acid ascaroside. It derives from an ascr#21 and a (2E,12R)-12-hydroxytridec-2-enoic acid.

SMILES: C[C@H](CCCCCCCC/C=C/C(=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][S][C][C][C][C][C][C][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/C28H39NO7/c1-19(13-9-7-5-3-4-6-8-10-16-26(31)32)34-28-24(30)17-25(20(2)35-28)36-27(33)22-18-29-23-15-12-11-14-21(22)23/h10-12,14-16,18-20,24-25,28-30H,3-9,13,17H2,1-2H3,(H,31,32)/b16-10+/t19-,20+,24-,25-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 5.9