Secondary metabolite: Poricoic acid E Summary Molecular formula: C30H44O6
SMILES: OC/C(=C/CC[C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1C2=CC[C@H]([C@]1(C)CCC(=O)O)C(=C)C)C)C(=O)O)/C InChI: InChI=1S/C30H44O6/c1-18(2)21-10-11-23-22(28(21,4)14-13-25(33)34)12-15-29(5)26(24(32)16-30(23,29)6)20(27(35)36)9-7-8-19(3)17-31/h8,11-12,20-21,24,26,31-32H,1,7,9-10,13-17H2,2-6H3,(H,33,34)(H,35,36)/b19-8+/t20-,21+,24-,26+,28+,29-,30+/m1/s1 InChIKey: BAMOLJDIJFNXHV-MTJJMWJSSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: poricoic acid e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 500.68 Log P RDKit 5.52 Topological polar surface area (Å2 ) RDKit 115.06 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 36 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 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 20 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.67 Shape complexity RDKit 0.67 Number of rotatable bonds SwissADME 10 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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