Secondary metabolite: Flammulinolide A Summary Molecular formula: C15H20O3
SMILES: O=C1OC[C@@]23C1=C1[C@@H](CC([C@@H]1O)(C)C)C[C@]3(C2)C InChI: InChI=1S/C15H20O3/c1-13(2)4-8-5-14(3)6-15(14)7-18-12(17)10(15)9(8)11(13)16/h8,11,16H,4-7H2,1-3H3/t8-,11+,14-,15+/m0/s1 InChIKey: PBSKHOCGYINIMJ-JWTAOEPYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Lactones
Sub class: Gamma butyrolactones
Synonymous chemical names: flammulinolide a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 248.32 Log P RDKit 2.05 Topological polar surface area (Å2 ) RDKit 46.53 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 0 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 1 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 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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