Secondary metabolite: Officimalonic acid G Summary Molecular formula: C35H52O8
SMILES: COC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2C[C@@H](O)[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC(=O)C(=C)[C@@H](C(=O)O)C)C)C)C InChI: InChI=1S/C35H52O8/c1-19(16-25(36)20(2)21(3)31(40)41)22-12-15-34(7)23-10-11-26-32(4,5)28(43-30(39)18-29(38)42-9)13-14-33(26,6)24(23)17-27(37)35(22,34)8/h19,21-22,26-28,37H,2,10-18H2,1,3-9H3,(H,40,41)/t19-,21+,22-,26+,27-,28-,33-,34+,35+/m1/s1 InChIKey: MXKWCAVFPDCSMF-QNVFLVPBSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: officimalonic acid g
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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