Secondary metabolite: Elfvingic acid G Summary Molecular formula: C30H40O9
SMILES: O=C(C[C@@](C1=C[C@H]([C@@]2([C@]1(C)C(=O)C=C1[C@@]2(O)C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)(O)C)CC(C(=O)O)C InChI: InChI=1S/C30H40O9/c1-15(24(36)37)10-16(31)14-27(5,38)19-13-22(34)29(7)28(19,6)21(33)12-18-26(4)9-8-20(32)25(2,3)17(26)11-23(35)30(18,29)39/h12-13,15,17,22,34,38-39H,8-11,14H2,1-7H3,(H,36,37)/t15?,17-,22+,26-,27-,28-,29+,30+/m0/s1 InChIKey: KSROOTXYLRZSJU-KWPPVOMHSA-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 g
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 544.64 Log P RDKit 2.35 Topological polar surface area (Å2 ) RDKit 166.27 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 4 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 8 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.7 Shape complexity RDKit 0.7 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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