Secondary metabolite: Elfvingic acid E Summary Molecular formula: C30H42O9
SMILES: OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1C[C@@H]1O[C@@]31C2=CC(=O)[C@]1([C@@]3(C)[C@H](O)C=C1[C@](CC(=O)CC(C(=O)O)C)(O)C)C)C InChI: InChI=1S/C30H42O9/c1-15(24(36)37)9-16(32)13-27(4,38)19-11-22(35)29(6)28(19,5)21(34)10-18-25(2)8-7-20(33)26(3,14-31)17(25)12-23-30(18,29)39-23/h10-11,15,17,20,22-23,31,33,35,38H,7-9,12-14H2,1-6H3,(H,36,37)/t15?,17-,20+,22-,23+,25+,26+,27+,28+,29-,30-/m1/s1 InChIKey: KCQYWDVUFDEZQI-WWXWNECVSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Bile acids, alcohols and derivatives
Synonymous chemical names: elfvingic acid e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 546.66 Log P RDKit 1.95 Topological polar surface area (Å2 ) RDKit 164.89 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 39 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.37 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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