Secondary metabolite: Pinicolol B Summary Molecular formula: C30H48O3
SMILES: OC[C@@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)CCC=C(C)C InChI: InChI=1S/C30H48O3/c1-19(2)9-8-10-20(18-31)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,20,23-26,31-33H,8,10,12,14-18H2,1-7H3/t20-,23+,24-,25-,26-,28+,29+,30+/m0/s1 InChIKey: SYYMLPJRZHTLKJ-LNISQLTRSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: pinicolol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 456.71 Log P RDKit 6.2 Topological polar surface area (Å2 ) RDKit 60.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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