1.0 2010-04-08 22:15:35 UTC 2019-11-26 03:20:09 UTC FDB021286 Secoeremopetasitolide B Constituent of Petasites japonicus (sweet coltsfoot). Secoeremopetasitolide B is found in green vegetables. C21H30O7 394.4587 394.199153314 (5-hydroxy-4-methyl-2-oxo-2,5-dihydrofuran-3-yl)({3-methoxy-5,6-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl})methyl (2Z)-2-methylbut-2-enoate (5-hydroxy-4-methyl-2-oxo-5H-furan-3-yl)({3-methoxy-5,6-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl})methyl (2Z)-2-methylbut-2-enoate 178402-71-6 COC1OC2CCC1C(C)(C(OC(=O)C(\C)=C/C)C1=C(C)C(O)OC1=O)C2C InChI=1S/C21H30O7/c1-7-10(2)17(22)27-16(15-11(3)18(23)28-19(15)24)21(5)12(4)14-9-8-13(21)20(25-6)26-14/h7,12-14,16,18,20,23H,8-9H2,1-6H3/b10-7- YEMKZDPASIYASW-YFHOEESVSA-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 heteropolycyclic compounds Acetals Butenolides Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Eremophilanolides and secoeremophilanolides Fatty acid esters Hemiacetals Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Oxanes Sesquiterpenoids 2-furanone Acetal Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Eremophilanolide or secoeremophilanolide Fatty acid ester Fatty acyl Hemiacetal Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Sesquiterpenoid Terpene lactone logp 2.47 ALOGPS logs -3.24 ALOGPS solubility 2.27e-01 g/l ALOGPS logp 3.53 ChemAxon pka_strongest_acidic 11.61 ChemAxon pka_strongest_basic -4 ChemAxon iupac (5-hydroxy-4-methyl-2-oxo-2,5-dihydrofuran-3-yl)({3-methoxy-5,6-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl})methyl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 394.4587 ChemAxon mono_mass 394.199153314 ChemAxon smiles COC1OC2CCC1C(C)(C(OC(=O)C(\C)=C/C)C1=C(C)C(O)OC1=O)C2C ChemAxon formula C21H30O7 ChemAxon inchi InChI=1S/C21H30O7/c1-7-10(2)17(22)27-16(15-11(3)18(23)28-19(15)24)21(5)12(4)14-9-8-13(21)20(25-6)26-14/h7,12-14,16,18,20,23H,8-9H2,1-6H3/b10-7- ChemAxon inchikey YEMKZDPASIYASW-YFHOEESVSA-N ChemAxon polar_surface_area 91.29 ChemAxon refractivity 101.2 ChemAxon polarizability 41.08 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22557 Specdb::CMs 47273 Specdb::CMs 172228 Specdb::MsMs 316105 Specdb::MsMs 316106 Specdb::MsMs 316107 Specdb::MsMs 362269 Specdb::MsMs 362270 Specdb::MsMs 362271 Specdb::MsMs 2359005 Specdb::MsMs 2359006 Specdb::MsMs 2359007 Specdb::MsMs 2603540 Specdb::MsMs 2603541 Specdb::MsMs 2603542 HMDB41363 #<Reference:0x000055ce31fb2ef8> Green vegetables Unknown generic