Molecule ID: 118797965

IUPAC Name: (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide

Description: The molecule is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 26-hydroxy group of (26R)-26-hydroxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide 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 and a monocarboxylic acid amide.

SMILES: C[C@H](CCCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=NCCO)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O

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

InChI: InChI=1S/C35H67NO7/c1-29(42-35-33(40)28-32(39)30(2)43-35)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-31(38)27-34(41)36-25-26-37/h29-30,32-33,35,37,39-40H,3-28H2,1-2H3,(H,36,41)/t29-,30+,32-,33-,35-/m1/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 9.1