1.0 2010-04-08 22:15:36 UTC 2019-11-26 03:20:10 UTC FDB021287 Secoeremopetasitolide A Constituent of Petasites japonicus (sweet coltsfoot). Secoeremopetasitolide A is found in green vegetables. C19H26O7 366.4055 366.167853186 (3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)(5-hydroxy-4-methyl-2-oxo-2,5-dihydrofuran-3-yl)methyl (2Z)-2-methylbut-2-enoate (3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)(5-hydroxy-4-methyl-2-oxo-5H-furan-3-yl)methyl (2Z)-2-methylbut-2-enoate 178402-70-5 C\C=C(\C)C(=O)OC(C1=C(C)C(O)OC1=O)C1(C)C(C)C(O)CCC1=O InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6- JNKNAUQBPPWDQQ-TWGQIWQCSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteromonocyclic compounds Butenolides Cyclic alcohols and derivatives Cyclic ketones Dicarboxylic acids and derivatives Enoate esters Eremophilanolides and secoeremophilanolides Fatty acid esters Hemiacetals Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Secondary alcohols Sesquiterpenoids 2-furanone Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Eremophilanolide or secoeremophilanolide Fatty acid ester Fatty acyl Hemiacetal Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Sesquiterpenoid Terpene lactone logp 1.50 ALOGPS logs -2.51 ALOGPS solubility 1.14e+00 g/l ALOGPS melting_point Mp 168-169° logp 2.61 ChemAxon pka_strongest_acidic 11.61 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)(5-hydroxy-4-methyl-2-oxo-2,5-dihydrofuran-3-yl)methyl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 366.4055 ChemAxon mono_mass 366.167853186 ChemAxon smiles C\C=C(\C)C(=O)OC(C1=C(C)C(O)OC1=O)C1(C)C(C)C(O)CCC1=O ChemAxon formula C19H26O7 ChemAxon inchi InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6- ChemAxon inchikey JNKNAUQBPPWDQQ-TWGQIWQCSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 93.17 ChemAxon polarizability 36.92 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13099 Specdb::CMs 47274 Specdb::CMs 131318 Specdb::CMs 139052 Specdb::MsMs 294784 Specdb::MsMs 294785 Specdb::MsMs 294786 Specdb::MsMs 335593 Specdb::MsMs 335594 Specdb::MsMs 335595 Specdb::MsMs 2352445 Specdb::MsMs 2352446 Specdb::MsMs 2352447 Specdb::MsMs 2583350 Specdb::MsMs 2583351 Specdb::MsMs 2583352 HMDB41364 #<Reference:0x000055ce30993460> Green vegetables Unknown generic