Secondary metabolite: Concentricol B Summary Molecular formula: C30H52O7
SMILES: OC/C(=C/CC[C@@]([C@H](CC/C(=C/CC/C=C(/CC[C@@H]([C@](CC/C=C(/C(=O)O)C)(O)C)O)C)/C)O)(O)C)/C InChI: InChI=1S/C30H52O7/c1-22(15-17-26(32)29(5,36)19-9-13-24(3)21-31)11-7-8-12-23(2)16-18-27(33)30(6,37)20-10-14-25(4)28(34)35/h11-14,26-27,31-33,36-37H,7-10,15-21H2,1-6H3,(H,34,35)/b22-11+,23-12+,24-13+,25-14+/t26-,27-,29-,30-/m0/s1 InChIKey: SJSJMAGSLBEBJS-QODJIQEDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: concentricol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 524.74 Log P RDKit 4.97 Topological polar surface area (Å2 ) RDKit 138.45 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 6 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.13 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.7 Shape complexity RDKit 0.7 Number of rotatable bonds SwissADME 19 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 0 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 0
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