Secondary metabolite: Fomitoside J Summary Molecular formula: C37H60O8
SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CCC(=C)C(C)C InChI: InChI=1S/C37H60O8/c1-20(2)21(3)9-10-22(32(42)45-31-30(41)29(40)26(19-38)44-33(31)43)23-13-17-37(8)25-11-12-27-34(4,5)28(39)15-16-35(27,6)24(25)14-18-36(23,37)7/h20,22-23,26-31,33,38-41,43H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,28-,29-,30+,31-,33-,35-,36-,37+/m1/s1 InChIKey: MLULOKGFNLICLC-LXWNUUNISA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: fomitoside j
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 632.88 Log P RDKit 5.05 Topological polar surface area (Å2 ) RDKit 136.68 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 37 Number of heavy atoms RDKit 45 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 12 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 32 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.86 Shape complexity RDKit 0.86 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 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 2 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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