Secondary metabolite: Resinacein O Summary Molecular formula: C31H46O8
SMILES: COC(=O)C(C(C(=O)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)CC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)O)C InChI: InChI=1S/C31H46O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-22,26,32,35,37H,9-14H2,1-8H3/t15-,16?,17-,18+,21?,22+,26?,29+,30-,31+/m1/s1 InChIKey: DUXFFVYODRXEPM-HXMOPHLFSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: resinacein o
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 546.7 Log P RDKit 3.19 Topological polar surface area (Å2 ) RDKit 138.2 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 39 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 7 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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