Secondary metabolite: Lucidenic acid E2 Summary Molecular formula: C29H40O8
SMILES: CC(=O)O[C@@H]1C(=O)C2=C([C@]3([C@@]1(C)[C@H](CC3=O)[C@@H](CCC(=O)O)C)C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI: InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,19+,25-,27+,28+,29+/m1/s1 InChIKey: ASPCIAWQVXVATP-VWXYMJEFSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: lucidenic acid e2
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 516.63 Log P RDKit 3.68 Topological polar surface area (Å2 ) RDKit 135.04 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 29 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.28 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 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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