Secondary metabolite: Cryptoporic acid A Summary Molecular formula: C22H34O7
SMILES: COC(=O)[C@H]([C@H](C(=O)OC)CC(=O)O)O[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI: InChI=1S/C22H34O7/c1-13-8-9-15-21(2,3)10-7-11-22(15,4)18(13)29-17(20(26)28-6)14(12-16(23)24)19(25)27-5/h14-15,17-18H,1,7-12H2,2-6H3,(H,23,24)/t14-,15+,17+,18+,22+/m1/s1 InChIKey: KKBSYSFIUSBXPW-CCYWLQMISA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Tricarboxylic acids and derivatives
Synonymous chemical names: cryptoporic acid a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 410.51 Log P RDKit 3.36 Topological polar surface area (Å2 ) RDKit 99.13 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 22 Number of heavy atoms RDKit 29 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 17 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 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 2
TOP 
