Secondary metabolite: Hericene A Summary Molecular formula: C35H56O5
SMILES: CCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(c(c1C=O)O)C/C=C(/CCC=C(C)C)C InChI: InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3/b29-23+ InChIKey: PLUINHYLFTYIKB-BYNJWEBRSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Monoterpenoids
Synonymous chemical names: hericene a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 556.83 Log P RDKit 9.97 Topological polar surface area (Å2 ) RDKit 72.83 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 35 Number of heavy atoms RDKit 40 Number of heteroatoms RDKit 5 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 12 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.66 Shape complexity RDKit 0.66 Number of rotatable bonds SwissADME 24 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 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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