Secondary metabolite: Cochlate A Summary Molecular formula: C28H40O6
SMILES: COC(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H]2C[C@H]([C@](C1)(O2)CCC(=O)O)C(=C)C)C)C InChI: InChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)/t17-,19-,20+,22+,26+,27-,28+/m1/s1 InChIKey: OOXMSJIUFKXBFG-RYTWZWMPSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: cochlate a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 472.62 Log P RDKit 5.26 Topological polar surface area (Å2 ) RDKit 89.9 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 34 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.75 Shape complexity RDKit 0.75 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 2 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 1 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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