Secondary metabolite: Erinacine T Summary Molecular formula: C25H38O7
SMILES: O=CC1=C[C@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@]2([C@H](C[C@H]1O)C1=C(CC[C@@]1(CC2)C)C(C)C)C InChI: InChI=1S/C25H38O7/c1-13(2)15-5-6-24(3)7-8-25(4)16(20(15)24)10-17(27)14(11-26)9-19(25)32-23-22(30)21(29)18(28)12-31-23/h9,11,13,16-19,21-23,27-30H,5-8,10,12H2,1-4H3/t16-,17-,18-,19+,21+,22-,23+,24-,25-/m1/s1 InChIKey: QLXVRMHCIDQLSG-BMMRGBERSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: erinacine t
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 450.57 Log P RDKit 1.87 Topological polar surface area (Å2 ) RDKit 116.45 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 25 Number of heavy atoms RDKit 32 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 0.36 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 20 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 4 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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