Secondary metabolite: Resinacein P Summary Molecular formula: C31H44O8
SMILES: COC(=O)C(CC(=O)C[C@@]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2C(=O)CC2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI: InChI=1S/C31H44O8/c1-16(26(37)39-8)11-17(32)14-30(6,38)21-13-23(36)31(7)25-18(33)12-20-27(2,3)22(35)9-10-28(20,4)24(25)19(34)15-29(21,31)5/h16,20-22,35,38H,9-15H2,1-8H3/t16?,20?,21-,22-,28-,29+,30-,31-/m0/s1 InChIKey: GWXYUYTZJNWGAD-GOUAKDDGSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: resinacein p
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 544.68 Log P RDKit 3.54 Topological polar surface area (Å2 ) RDKit 135.04 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 39 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
TOP 
