1.0 2010-04-08 22:12:03 UTC 2019-11-26 03:12:13 UTC FDB015792 19-Trachylobanal Isolated from sunflowers. 19-Trachylobanal is found in sunflower and fats and oils. 19-Trachylobanal ent-19-Trachylobanal C20H30O 286.4516 286.229665582 5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carbaldehyde 5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carbaldehyde 94061-33-3 CC12CC34CC1C2CC3C1(C)CCCC(C)(C=O)C1CC4 InChI=1S/C20H30O/c1-17(12-21)6-4-7-18(2)15(17)5-8-20-10-14-13(9-16(18)20)19(14,3)11-20/h12-16H,4-11H2,1-3H3 KHSBNJXREDZLMJ-UHFFFAOYSA-N belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Kaurane diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic homopolycyclic compounds Aldehydes Alkaloids and derivatives Atisane diterpenoids Hydrocarbon derivatives Organic oxides Aldehyde Aliphatic homopolycyclic compound Alkaloid or derivatives Atisane diterpenoid Carbonyl group Hydrocarbon derivative Kaurane diterpenoid Organic oxide Organic oxygen compound Organooxygen compound Villanovane, atisane, trachylobane or helvifulvane diterpenoid logp 3.70 ALOGPS logs -6.32 ALOGPS solubility 1.37e-04 g/l ALOGPS logp 4.23 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carbaldehyde ChemAxon average_mass 286.4516 ChemAxon mono_mass 286.229665582 ChemAxon smiles CC12CC34CC1C2CC3C1(C)CCCC(C)(C=O)C1CC4 ChemAxon formula C20H30O ChemAxon inchi InChI=1S/C20H30O/c1-17(12-21)6-4-7-18(2)15(17)5-8-20-10-14-13(9-16(18)20)19(14,3)11-20/h12-16H,4-11H2,1-3H3 ChemAxon inchikey KHSBNJXREDZLMJ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 84.68 ChemAxon polarizability 34.56 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19688 Specdb::CMs 148055 Specdb::MsMs 53883 Specdb::MsMs 53884 Specdb::MsMs 53885 Specdb::MsMs 157173 Specdb::MsMs 157174 Specdb::MsMs 157175 Specdb::MsMs 2698776 Specdb::MsMs 2698777 Specdb::MsMs 2698778 Specdb::MsMs 2983511 Specdb::MsMs 2983512 Specdb::MsMs 2983513 HMDB36841 #<Reference:0x000055ce32170088> Fats and oils Unknown generic Sunflower Type 1 specific Helianthus annuus 4232