Secondary metabolite: Flammulinol A Summary Molecular formula: C15H22O2
SMILES: OC[C@]1(C)C[C@@H]2[C@H](C1)[C@]1([C@@H](C2)C(=CC1=O)C)C InChI: InChI=1S/C15H22O2/c1-9-4-13(17)15(3)11(9)5-10-6-14(2,8-16)7-12(10)15/h4,10-12,16H,5-8H2,1-3H3/t10-,11+,12+,14-,15-/m1/s1 InChIKey: UVSPCYVKHYHCBU-CYHVGBIXSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: flammulinol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 234.34 Log P RDKit 2.57 Topological polar surface area (Å2 ) RDKit 37.3 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 17 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.33 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 1 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 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 3
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