Secondary metabolite: Officimalonic acid F Summary Molecular formula: C35H52O8
SMILES: COC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC(=O)C1=C2C[C@@H](O)[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)[C@@H](C(=O)O)C)C)C)C InChI: InChI=1S/C35H52O8/c1-19(21(3)31(40)41)10-11-20(2)22-12-15-34(7)30-23(16-26(37)35(22,34)8)33(6)14-13-27(43-29(39)18-28(38)42-9)32(4,5)25(33)17-24(30)36/h20-22,25-27,37H,1,10-18H2,2-9H3,(H,40,41)/t20-,21+,22-,25+,26-,27-,33-,34+,35+/m1/s1 InChIKey: SVNICXKSXGSPGN-READASPFSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: officimalonic acid f
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 600.79 Log P RDKit 6.05 Topological polar surface area (Å2 ) RDKit 127.2 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 35 Number of heavy atoms RDKit 43 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 27 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 11 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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