Secondary metabolite: Flammuspirone D Summary Molecular formula: C15H24O4
SMILES: OC[C@@H]1CC[C@H]([C@H]([C@]21CC(=O)C(=C2)C)O)C(O)(C)C InChI: InChI=1S/C15H24O4/c1-9-6-15(7-12(9)17)10(8-16)4-5-11(13(15)18)14(2,3)19/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3/t10-,11+,13+,15-/m0/s1 InChIKey: YYZWBXPTQXUTFC-MDHDOXDCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Monoterpenoids
Synonymous chemical names: flammuspirone d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 268.35 Log P RDKit 1.04 Topological polar surface area (Å2 ) RDKit 77.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 19 Number of heteroatoms RDKit 4 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 2 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 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 2
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