1.0 2010-04-08 22:12:00 UTC 2019-11-26 03:12:04 UTC FDB015700 Candol B Constituent of barley. Candol B is found in cereals and cereal products. Candol B Ent-18-Hydroxykaur-16-ene C20H32O 288.4675 288.245315646 {5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-5-yl}methanol {5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-5-yl}methanol 2300-11-0 CC1(CO)CCCC2(C)C3CCC4CC3(CC4=C)CCC12 InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3 TUJQVRFWMWRMIO-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 Hydrocarbon derivatives Primary alcohols Alcohol Aliphatic homopolycyclic compound Hydrocarbon derivative Kaurane diterpenoid Organic oxygen compound Organooxygen compound Primary alcohol a small molecule logp 3.98 ALOGPS logs -5.90 ALOGPS solubility 3.61e-04 g/l ALOGPS melting_point Mp 107-108° logp 4.34 ChemAxon pka_strongest_acidic 18.59 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac {5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-5-yl}methanol ChemAxon average_mass 288.4675 ChemAxon mono_mass 288.245315646 ChemAxon smiles CC1(CO)CCCC2(C)C3CCC4CC3(CC4=C)CCC12 ChemAxon formula C20H32O ChemAxon inchi InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3 ChemAxon inchikey TUJQVRFWMWRMIO-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 87.42 ChemAxon polarizability 35.25 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13731 Specdb::CMs 45002 Specdb::MsMs 62616 Specdb::MsMs 62617 Specdb::MsMs 62618 Specdb::MsMs 119373 Specdb::MsMs 119374 Specdb::MsMs 119375 Specdb::MsMs 3605839 Specdb::MsMs 3605840 Specdb::MsMs 3605841 Specdb::MsMs 3605842 Specdb::MsMs 3605843 Specdb::MsMs 3605844 Specdb::NmrOneD 254048 Specdb::NmrOneD 254049 Specdb::NmrOneD 254050 Specdb::NmrOneD 254051 Specdb::NmrOneD 254052 Specdb::NmrOneD 254053 Specdb::NmrOneD 254054 Specdb::NmrOneD 254055 Specdb::NmrOneD 254056 Specdb::NmrOneD 254057 Specdb::NmrOneD 254058 Specdb::NmrOneD 254059 Specdb::NmrOneD 254060 Specdb::NmrOneD 254061 Specdb::NmrOneD 254062 Specdb::NmrOneD 254063 Specdb::NmrOneD 254064 Specdb::NmrOneD 254065 Specdb::NmrOneD 254066 Specdb::NmrOneD 254067 HMDB36727 #<Reference:0x000055ce304921c8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic