Secondary metabolite: 7-Trans-laetiporic acid Summary Molecular formula: C27H32O4
SMILES: OC(=O)CC(C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC=CC=C(C(=O)C)/C)O InChI: InChI=1S/C27H32O4/c1-24(25(2)28)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(29)23-27(30)31/h3-21,26,29H,22-23H2,1-2H3,(H,30,31)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13-,16-14+,19-17+,20-18+,24-21+ InChIKey: KTAMMGIWIFDREV-QVYPJYLCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Fatty acids and conjugates
Synonymous chemical names: 7-trans-laetiporic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 420.55 Log P RDKit 5.75 Topological polar surface area (Å2 ) RDKit 74.6 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.04 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 22 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.19 Shape complexity RDKit 0.19 Number of rotatable bonds SwissADME 14 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 0 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
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