Secondary metabolite: Resinacein S Summary Molecular formula: C30H44O7
SMILES: O=C(C(C(C(=O)O)C)O)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI: InChI=1S/C30H44O7/c1-15(12-19(31)25(35)16(2)26(36)37)18-13-23(34)30(7)17-8-9-21-27(3,4)22(33)10-11-28(21,5)24(17)20(32)14-29(18,30)6/h15-16,18,21-22,25,33,35H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,21?,22+,25?,28+,29-,30-/m1/s1 InChIKey: FMNZGPOZCOZLMN-TVPRLHGPSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: resinacein s
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 516.67 Log P RDKit 4.13 Topological polar surface area (Å2 ) RDKit 128.97 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 3 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 9 Stereochemical complexity RDKit 0.3 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 6 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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