1.0 2010-04-08 22:06:47 UTC 2019-11-26 03:00:41 UTC FDB005669 Kaurenoic acid thujanol ester Kaurenoic acid thujanol ester is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Kaurenoic acid thujanol ester can be found in sunflower, which makes kaurenoic acid thujanol ester a potential biomarker for the consumption of this food product. (-)-ent-Kaur-16-en-19-oic-acid thujanol ester 16-Kauren-19-oic acid thujanol ester Cunabic acid thujanol ester ent-Kaurenoic acid thujanol ester Kaurenoic acid thujanol ester C30H46O2 438.685 438.349780716 4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate 1-isopropyl-4-methylcyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate 58-55-9 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OC1(CCC(C)=CC1)C(C)C InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3/t23-,24+,25+,27-,28-,29-,30?/m1/s1 CMRBNBQSOJNLFB-AHPUQKNMSA-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 Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Kaurane diterpenoid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 6.58 ALOGPS logs -6.84 ALOGPS solubility 6.40e-05 g/l ALOGPS logp 7.8 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate ChemAxon average_mass 438.685 ChemAxon mono_mass 438.349780716 ChemAxon smiles [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OC1(CCC(C)=CC1)C(C)C ChemAxon formula C30H46O2 ChemAxon inchi InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3/t23-,24+,25+,27-,28-,29-,30?/m1/s1 ChemAxon inchikey CMRBNBQSOJNLFB-AHPUQKNMSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 132.18 ChemAxon polarizability 53.23 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48294 Specdb::MsMs 48295 Specdb::MsMs 48296 Specdb::MsMs 170679 Specdb::MsMs 170680 Specdb::MsMs 170681 Specdb::MsMs 3602000 Specdb::MsMs 3602001 Specdb::MsMs 3602002 Specdb::MsMs 3602003 Specdb::MsMs 3602004 Specdb::MsMs 3602005 Sunflower Type 1 specific Helianthus annuus 4232