Secondary metabolite: Mannonerolidol Summary Molecular formula: C21H36O6
SMILES: OC[C@@H]1O[C@H](O[C@@](CCC=C(CCC=C(C)C)C)(C=C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI: InChI=1S/C21H36O6/c1-6-21(5,12-8-11-15(4)10-7-9-14(2)3)27-20-19(25)18(24)17(23)16(13-22)26-20/h6,9,11,16-20,22-25H,1,7-8,10,12-13H2,2-5H3/t16-,17-,18+,19+,20+,21+/m0/s1 InChIKey: RFJXXUYBKKEANF-FLNLFJTMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Fatty acyl glycosides
Synonymous chemical names: mannonerolidol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 384.51 Log P RDKit 2.22 Topological polar surface area (Å2 ) RDKit 99.38 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 21 Number of heavy atoms RDKit 27 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.29 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 15 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.71 Shape complexity RDKit 0.71 Number of rotatable bonds SwissADME 10 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
TOP 
