1.0 2010-04-08 22:05:48 UTC 2019-11-26 02:59:13 UTC FDB003441 (1(10)E,4E,6a,9b)-9-(2-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide Constituent of Inula helenium (elecampane). (1(10)E,4E,6a,9b)-9-(2-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide is found in herbs and spices. (1(10)E,4E,6a,9b)-9-(2-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide C20H28O4 332.4339 332.198759384 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 2-methylbutanoate 6,10-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 2-methylbutanoate CCC(C)C(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C InChI=1S/C20H28O4/c1-6-13(3)19(21)23-17-11-16-15(5)20(22)24-18(16)10-12(2)8-7-9-14(17)4/h9-10,13,16-18H,5-8,11H2,1-4H3/b12-10+,14-9+ HNBSPEQFYAYDLE-LSBMZBKTSA-N belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Germacranolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Gamma butyrolactones Germacrane sesquiterpenoids Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Germacrane sesquiterpenoid Germacranolide Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tetrahydrofuran logp 4.54 ALOGPS logs -4.39 ALOGPS solubility 1.34e-02 g/l ALOGPS logp 4.71 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 2-methylbutanoate ChemAxon average_mass 332.4339 ChemAxon mono_mass 332.198759384 ChemAxon smiles CCC(C)C(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C ChemAxon formula C20H28O4 ChemAxon inchi InChI=1S/C20H28O4/c1-6-13(3)19(21)23-17-11-16-15(5)20(22)24-18(16)10-12(2)8-7-9-14(17)4/h9-10,13,16-18H,5-8,11H2,1-4H3/b12-10+,14-9+ ChemAxon inchikey HNBSPEQFYAYDLE-LSBMZBKTSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 94.42 ChemAxon polarizability 36.92 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21891 Specdb::CMs 156329 Specdb::MsMs 109593 Specdb::MsMs 109594 Specdb::MsMs 109595 Specdb::MsMs 177060 Specdb::MsMs 177061 Specdb::MsMs 177062 Specdb::MsMs 2804448 Specdb::MsMs 2804449 Specdb::MsMs 2804450 Specdb::MsMs 2874170 Specdb::MsMs 2874171 Specdb::MsMs 2874172 HMDB31374 #<Reference:0x000055ce30735ba0> Herbs and Spices Unknown generic