Secondary metabolite: Palustrisoic acid H Summary Molecular formula: C38H60O8
SMILES: COC(=O)C[C@@](CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@H](C(=O)O)CCC(=C)C(C)C)O)C)C)(O)C InChI: InChI=1S/C38H60O8/c1-22(2)23(3)11-12-24(33(42)43)32-27(39)19-38(9)26-13-14-28-34(4,5)29(46-31(41)21-35(6,44)20-30(40)45-10)16-17-36(28,7)25(26)15-18-37(32,38)8/h22,24,27-29,32,39,44H,3,11-21H2,1-2,4-10H3,(H,42,43)/t24-,27-,28+,29-,32+,35+,36-,37-,38+/m1/s1 InChIKey: QDAFVTFMFWMYRP-PDSVFSMYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: palustrisoic acid h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 644.89 Log P RDKit 7.02 Topological polar surface area (Å2 ) RDKit 130.36 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 38 Number of heavy atoms RDKit 46 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.24 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 31 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.82 Shape complexity RDKit 0.82 Number of rotatable bonds SwissADME 13 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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