Secondary metabolite: Erinaceolactone A Summary Molecular formula: C10H8O4
SMILES: CC(=O)c1cc2C(=O)OCc2cc1O InChI: InChI=1S/C10H8O4/c1-5(11)7-3-8-6(2-9(7)12)4-14-10(8)13/h2-3,12H,4H2,1H3 InChIKey: QELNZRAGBDIORP-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Isocoumarans
Sub class: Isobenzofuranones
Synonymous chemical names: erinaceolactone a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 192.17 Log P RDKit 1.27 Topological polar surface area (Å2 ) RDKit 63.6 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 10 Number of heavy atoms RDKit 14 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 2 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.2 Shape complexity RDKit 0.2 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 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 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 2
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