Secondary metabolite: 16α,25-Dihydroxyeburiconic acid Summary Molecular formula: C31H48O5
SMILES: OC(=O)[C@@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC(=C)C(O)(C)C InChI: InChI=1S/C31H48O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h19,22-23,25,32,36H,1,9-17H2,2-8H3,(H,34,35)/t19-,22-,23+,25+,29-,30-,31+/m1/s1 InChIKey: YEXYFLGTSGQWMI-IMOFTLGFSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 16α,25-dihydroxyeburiconic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 500.72 Log P RDKit 6.08 Topological polar surface area (Å2 ) RDKit 94.83 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 36 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 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 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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