Secondary metabolite: Tsugaric acid D Summary Molecular formula: C32H48O5
SMILES: CC(=CCC(=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)OC(=O)C)C)C(=O)O)C InChI: InChI=1S/C32H48O5/c1-19(2)9-11-24(34)27(28(35)36)23-14-18-31(7)22-10-12-25-29(4,5)26(37-20(3)33)15-16-30(25,6)21(22)13-17-32(23,31)8/h9,23,25-27H,10-18H2,1-8H3,(H,35,36)/t23-,25+,26-,27+,30-,31+,32-/m1/s1 InChIKey: YOZMIRKSGPYKDL-KKMRMNOUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: tsugaric acid d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 512.73 Log P RDKit 7.29 Topological polar surface area (Å2 ) RDKit 80.67 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.22 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.78 Shape complexity RDKit 0.78 Number of rotatable bonds SwissADME 7 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
TOP