Molecule ID: 118797961

IUPAC Name: (E,24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide

Description: The molecule is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (2E,24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine, an enamide and a secondary carboxamide.

SMILES: C/C(=C\CCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(O)=NCCO

SELFIES: [C][/C][=Branch2][Ring2][#Branch2][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C][Branch1][C][O][=N][C][C][O]

InChI: InChI=1S/C34H65NO6/c1-28(33(39)35-25-26-36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-29(2)40-34-32(38)27-31(37)30(3)41-34/h23,29-32,34,36-38H,4-22,24-27H2,1-3H3,(H,35,39)/b28-23+/t29-,30+,31-,32-,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 9.5