Secondary metabolite: Erinacerin M Summary Molecular formula: C13H15NO4
SMILES: CC([C@H]1C(=O)OCc2n1cc(C(=O)C)c(=O)c2)C InChI: InChI=1S/C13H15NO4/c1-7(2)12-13(17)18-6-9-4-11(16)10(8(3)15)5-14(9)12/h4-5,7,12H,6H2,1-3H3/t12-/m0/s1 InChIKey: KHSSYAAJRGQWDH-LBPRGKRZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Amino acids, peptides, and analogues
Synonymous chemical names: erinacerin m
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 249.27 Log P RDKit 1.3 Topological polar surface area (Å2 ) RDKit 65.37 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 13 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.08 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 6 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.46 Shape complexity RDKit 0.46 Number of rotatable bonds SwissADME 2 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 1 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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