Secondary metabolite: Albatrellin Summary Molecular formula: C44H56O6
SMILES: C/C(=CCC1=C(O)C(=C(C(=O)C1=O)C)c1oc(cc1CCC/C(=C/Cc1c(O)cc(cc1O)C)/C)C=C(C)C)/CC/C=C(/CCC=C(C)C)C InChI: InChI=1S/C44H56O6/c1-27(2)13-10-14-29(5)15-11-16-30(6)20-22-37-42(48)40(33(9)41(47)43(37)49)44-34(26-35(50-44)23-28(3)4)18-12-17-31(7)19-21-36-38(45)24-32(8)25-39(36)46/h13,15,19-20,23-26,45-46,48H,10-12,14,16-18,21-22H2,1-9H3/b29-15+,30-20+,31-19+ InChIKey: LCOOCCCTANLRMU-FGESODLRSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: albatrellin
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 680.93 Log P RDKit 11.48 Topological polar surface area (Å2 ) RDKit 107.97 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 44 Number of heavy atoms RDKit 50 Number of heteroatoms RDKit 6 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 26 Number of sp3 hybridized carbon atoms RDKit 18 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.41 Shape complexity RDKit 0.41 Number of rotatable bonds SwissADME 16 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 1 Number of aromatic rings RDKit 2 Total number of rings RDKit 3 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 3
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