Secondary metabolite: Fomitopsic acid B Summary Molecular formula: C33H48O5
SMILES: OC(=O)CC(=O)OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC=C(C)C InChI: InChI=1S/C33H48O5/c1-21(2)9-8-10-22(20-38-29(37)19-28(35)36)23-13-17-33(7)25-11-12-26-30(3,4)27(34)15-16-31(26,5)24(25)14-18-32(23,33)6/h9,11,14,22-23,26H,8,10,12-13,15-20H2,1-7H3,(H,35,36)/t22-,23+,26-,31+,32+,33-/m0/s1 InChIKey: SXYOHWHWZQDZED-YAIYFESBSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: fomitopsic acid b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 524.74 Log P RDKit 7.46 Topological polar surface area (Å2 ) RDKit 80.67 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 33 Number of heavy atoms RDKit 38 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.18 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 Number of rotatable bonds SwissADME 9 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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