1.0 2010-04-08 22:05:10 UTC 2019-11-26 02:56:45 UTC FDB001920 Perulactone B Constituent of Physalis peruviana (Cape gooseberry). Perulactone B is found in fruits. Perulactone B C28H40O7 488.613 488.277403634 4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one 4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one 85643-90-9 CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3 GRNQXNIWEPWACV-UHFFFAOYSA-N belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Tetrahydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic heteropolycyclic compounds 14-hydroxysteroids 17-hydroxysteroids Carboxylic acid esters Cholestane steroids Cyclic alcohols and derivatives Cyclohexenones Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxosteroids Secondary alcohols Steroid lactones Tertiary alcohols Tetrahydrofurans 1-oxosteroid 14-hydroxysteroid 17-hydroxysteroid 20-hydroxysteroid 22-hydroxysteroid Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cholestane-skeleton Cyclic alcohol Cyclohexenone Gamma butyrolactone Hydrocarbon derivative Hydroxysteroid Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxosteroid Secondary alcohol Steroid lactone Tertiary alcohol Tetrahydrofuran Tetrahydroxy bile acid, alcohol, or derivatives logp 2.09 ALOGPS logs -3.62 ALOGPS solubility 1.17e-01 g/l ALOGPS melting_point Mp 217-218° logp 1.96 ChemAxon pka_strongest_acidic 12.72 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one ChemAxon average_mass 488.613 ChemAxon mono_mass 488.277403634 ChemAxon smiles CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O ChemAxon formula C28H40O7 ChemAxon inchi InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3 ChemAxon inchikey GRNQXNIWEPWACV-UHFFFAOYSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 131.12 ChemAxon polarizability 52.7 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22072 Specdb::CMs 41760 Specdb::CMs 133670 Specdb::CMs 141404 Specdb::MsMs 9608 Specdb::MsMs 9609 Specdb::MsMs 9610 Specdb::MsMs 16280 Specdb::MsMs 16281 Specdb::MsMs 16282 Specdb::MsMs 2730373 Specdb::MsMs 2730374 Specdb::MsMs 2730375 Specdb::MsMs 2975936 Specdb::MsMs 2975937 Specdb::MsMs 2975938 HMDB30119 Fruits Unknown generic