Secondary metabolite: Gilvsin B Summary Molecular formula: C31H50O4
SMILES: CC(C(=C)C[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)C(=O)O)O)C)C)O)C InChI: InChI=1S/C31H50O4/c1-18(2)19(3)17-24(32)20(4)21-11-15-30(7)23-9-10-25-28(5,22(23)12-16-29(21,30)6)14-13-26(33)31(25,8)27(34)35/h18,20-21,24-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,21+,24+,25+,26-,28+,29+,30-,31-/m0/s1 InChIKey: JJLVOTNDHUXPOI-CQMJDCMLSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: gilvsin b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 486.74 Log P RDKit 6.76 Topological polar surface area (Å2 ) RDKit 77.76 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.29 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 26 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.84 Shape complexity RDKit 0.84 Number of rotatable bonds SwissADME 6 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
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