Secondary metabolite: Ganosinensic acid A Summary Molecular formula: C27H38O6
SMILES: OC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)C[C@@]1(O)[C@H]3CC(=O)C([C@H]4[C@]3(C1=C2[C@@H](O)C4)C)(C)C)C)C InChI: InChI=1S/C27H38O6/c1-13(7-8-20(31)32)14-9-19(30)26(6)21-15(28)10-16-23(2,3)18(29)11-17-25(16,5)22(21)27(17,33)12-24(14,26)4/h13-17,28,33H,7-12H2,1-6H3,(H,31,32)/t13-,14-,15+,16+,17+,24-,25-,26+,27-/m1/s1 InChIKey: KNBIXJUWSSXAAS-XZDWODFWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: ganosinensic acid a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 458.6 Log P RDKit 3.54 Topological polar surface area (Å2 ) RDKit 111.9 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 5 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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