1.0 2010-04-08 22:15:25 UTC 2019-11-26 03:19:47 UTC FDB021024 Sonchifolin Constituent of Smallanthus sonchifolius (yacon). Sonchifolin is found in green vegetables. Sonchifolin C21H26O6 374.4275 374.172938564 methyl 10-methyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate methyl 10-methyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate COC(=O)C1=C/CC\C(C)=C\C2OC(=O)C(=C)C2C(C\1)OC(=O)C(\C)=C/C InChI=1S/C21H26O6/c1-6-13(3)19(22)26-17-11-15(21(24)25-5)9-7-8-12(2)10-16-18(17)14(4)20(23)27-16/h6,9-10,16-18H,4,7-8,11H2,1-3,5H3/b12-10+,13-6-,15-9+ DBSZDVZLFLCIOQ-VPXSVSNXSA-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 Enoate esters Fatty acid esters Gamma butyrolactones Germacrane sesquiterpenoids Hydrocarbon derivatives Methyl esters Organic oxides Oxacyclic compounds Tetrahydrofurans Tricarboxylic acids and derivatives Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Germacrane sesquiterpenoid Germacranolide Hydrocarbon derivative Lactone Methyl ester Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tetrahydrofuran Tricarboxylic acid or derivatives logp 2.76 ALOGPS logs -4.39 ALOGPS solubility 1.52e-02 g/l ALOGPS logp 4.25 ChemAxon pka_strongest_acidic 6.17 ChemAxon pka_strongest_basic -6.4 ChemAxon iupac methyl 10-methyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate ChemAxon average_mass 374.4275 ChemAxon mono_mass 374.172938564 ChemAxon smiles COC(=O)C1=C/CC\C(C)=C\C2OC(=O)C(=C)C2C(C\1)OC(=O)C(\C)=C/C ChemAxon formula C21H26O6 ChemAxon inchi InChI=1S/C21H26O6/c1-6-13(3)19(22)26-17-11-15(21(24)25-5)9-7-8-12(2)10-16-18(17)14(4)20(23)27-16/h6,9-10,16-18H,4,7-8,11H2,1-3,5H3/b12-10+,13-6-,15-9+ ChemAxon inchikey DBSZDVZLFLCIOQ-VPXSVSNXSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 101.83 ChemAxon polarizability 38.64 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17293 Specdb::CMs 132813 Specdb::CMs 140547 Specdb::MsMs 304234 Specdb::MsMs 304235 Specdb::MsMs 304236 Specdb::MsMs 347374 Specdb::MsMs 347375 Specdb::MsMs 347376 Specdb::MsMs 2760437 Specdb::MsMs 2760438 Specdb::MsMs 2760439 Specdb::MsMs 2945991 Specdb::MsMs 2945992 Specdb::MsMs 2945993 HMDB41139 #<Reference:0x000055ce331d8ee8> Green vegetables Unknown generic