Secondary metabolite: Inonotsutriol B Summary Molecular formula: C30H50O3
SMILES: O[C@@H]1[C@H](CC[C@H]1C(O)(C)C)[C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI: InChI=1S/C30H50O3/c1-26(2)23-11-10-21-20(28(23,5)15-14-24(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-9-22(25(18)32)27(3,4)33/h18-19,22-25,31-33H,8-17H2,1-7H3/t18-,19-,22-,23+,24+,25-,28-,29-,30+/m1/s1 InChIKey: GYYKDEKKJBJCPY-WJBNMFORSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: inonotsutriol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 458.73 Log P RDKit 6.25 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 9 Stereochemical complexity RDKit 0.3 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 28 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.93 Shape complexity RDKit 0.93 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 5 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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