Secondary metabolite: Ganoleucoin J Summary Molecular formula: C38H52O13
SMILES: CC(=O)O[C@H]1C(=O)C2=C([C@]3([C@@]1(C)[C@H](CC3=O)[C@@H](CC/C=C(/C(=O)O)C)C)C)[C@@H](O)C[C@@H]1[C@]2(C)CCC(=O)[C@@]1(C)COC(=O)C[C@](CC(=O)O)(O)C InChI: InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22-24,32,40,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)/b20-11+/t19-,22-,23+,24-,32+,34+,35+,36+,37+,38+/m1/s1 InChIKey: IOWUVXAOWFISEL-PKNWOKOSSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: ganoleucoin j, ganoleuconin j
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 716.82 Log P RDKit 3.76 Topological polar surface area (Å2 ) RDKit 218.87 Number of hydrogen bond acceptors RDKit 11 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 38 Number of heavy atoms RDKit 51 Number of heteroatoms RDKit 13 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 27 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.71 Shape complexity RDKit 0.71 Number of rotatable bonds SwissADME 14 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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