1.0 2010-04-08 22:05:08 UTC 2019-11-26 02:56:41 UTC FDB001856 Kuguacin E Kuguacin e is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kuguacin e can be found in bitter gourd, which makes kuguacin e a potential biomarker for the consumption of this food product. (+)-Kuguacin E C27H42O4 430.62 430.308309832 (1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one (1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one 1009344-06-2 [H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@H](O)C5(C)C)C(C)CC(C)=O InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16?,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1 FGMDCYOFHYPQLK-OWVJKPIWSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteropolycyclic compounds Cyclic alcohols and derivatives Dialkyl ethers Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic alcohol Dialkyl ether Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Pinguisane sesquiterpenoid Secondary alcohol Sesquiterpenoid Tetrahydrofuran logp 4.23 ALOGPS logs -5.34 ALOGPS solubility 1.98e-03 g/l ALOGPS logp 3.98 ChemAxon pka_strongest_acidic 14.63 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one ChemAxon average_mass 430.62 ChemAxon mono_mass 430.308309832 ChemAxon smiles [H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@H](O)C5(C)C)C(C)CC(C)=O ChemAxon formula C27H42O4 ChemAxon inchi InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16?,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1 ChemAxon inchikey FGMDCYOFHYPQLK-OWVJKPIWSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 120.21 ChemAxon polarizability 49.85 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 46410 Specdb::MsMs 46411 Specdb::MsMs 46412 Specdb::MsMs 140733 Specdb::MsMs 140734 Specdb::MsMs 140735 Specdb::MsMs 3598783 Specdb::MsMs 3598784 Specdb::MsMs 3598785 Specdb::MsMs 3598786 Specdb::MsMs 3598787 Specdb::MsMs 3598788 Bitter gourd Type 1 specific Momordica charantia 3673