Secondary metabolite: Tsugarioside B Summary Molecular formula: C37H60O7
SMILES: CC(=CCCC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(C2(C)C)OC(=O)C)C)COC1OCC(C(C1O)O)O)C InChI: InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3 InChIKey: SBGVGAGMQOZWRL-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: tsugarioside b, α-acetoxy-5α-lanosta-8,24-diene-21-o-β-d-xyloside/tsugarioside b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 616.88 Log P RDKit 6.49 Topological polar surface area (Å2 ) RDKit 105.45 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 37 Number of heavy atoms RDKit 44 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.3 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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