Secondary metabolite: Erinapyrone A Summary Molecular formula: C7H10O3
SMILES: C[C@H]1CC(=O)C=C(O1)CO InChI: InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h3,5,8H,2,4H2,1H3/t5-/m0/s1 InChIKey: FXGUGSUNHREWBM-YFKPBYRVSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Pyrans
Sub class: Pyranones and derivatives
Synonymous chemical names: erinapyrone a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 142.15 Log P RDKit 0.24 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 7 Number of heavy atoms RDKit 10 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.14 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 4 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.57 Shape complexity RDKit 0.57 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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