Secondary metabolite: Erinacine U Summary Molecular formula: C26H40O7
SMILES: CO[C@@H]1C[C@@H]2C3=C(CC[C@]3(C)CC[C@]2([C@H](C=C1C=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C(C)C InChI: InChI=1S/C26H40O7/c1-14(2)16-6-7-25(3)8-9-26(4)17(21(16)25)11-19(31-5)15(12-27)10-20(26)33-24-23(30)22(29)18(28)13-32-24/h10,12,14,17-20,22-24,28-30H,6-9,11,13H2,1-5H3/t17-,18-,19-,20+,22+,23-,24+,25-,26-/m1/s1 InChIKey: WUQTXLXCAOVKPK-SIZUUNDKSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: erinacine u
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 464.6 Log P RDKit 2.52 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 26 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.35 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 1 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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