Secondary metabolite: Scabronine L Summary Molecular formula: C27H36O6
SMILES: OC[C@@H](C1=C2[C@H]3C[C@H](O)C(=C[C@@H]([C@]3(C)CC[C@]2(CC1)CO)O)COC(=O)c1ccccc1)C InChI: InChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1 InChIKey: VNIWCINJZQJXFB-GIXUWZPISA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: scabronine g-methyl-ester, scabronine l
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 456.58 Log P RDKit 3.01 Topological polar surface area (Å2 ) RDKit 107.22 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 4 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 6 Stereochemical complexity RDKit 0.22 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.59 Shape complexity RDKit 0.59 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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