1.0 2010-04-08 22:15:29 UTC 2019-11-26 03:19:55 UTC FDB021130 6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide Constituent of Petasites japonicus (sweet coltsfoot). 6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide is found in green vegetables. 6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide C20H28O7 380.4321 380.18350325 6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 171422-89-2 C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O)C(O)C2CCC(O)C(C)C12C InChI=1S/C20H28O7/c1-6-9(2)17(23)26-16-14-10(3)18(24)27-20(14,25)15(22)12-7-8-13(21)11(4)19(12,16)5/h6,11-13,15-16,21-22,25H,7-8H2,1-5H3/b9-6+ MSDFIROCDXOIAM-RMKNXTFCSA-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 Butenolides Carbonyl compounds Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Eremophilanolides and secoeremophilanolides Fatty acid esters Hemiacetals Hydrocarbon derivatives Lactones Naphthofurans Organic oxides Oxacyclic compounds Polyols Secondary alcohols Sesquiterpenoids 2-furanone Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Eremophilanolide or secoeremophilanolide Fatty acid ester Fatty acyl Hemiacetal Hydrocarbon derivative Lactone Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Secondary alcohol Sesquiterpenoid Terpene lactone logp 1.38 ALOGPS logs -2.34 ALOGPS solubility 1.76e+00 g/l ALOGPS logp 2.32 ChemAxon pka_strongest_acidic 10.29 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate ChemAxon average_mass 380.4321 ChemAxon mono_mass 380.18350325 ChemAxon smiles C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O)C(O)C2CCC(O)C(C)C12C ChemAxon formula C20H28O7 ChemAxon inchi InChI=1S/C20H28O7/c1-6-9(2)17(23)26-16-14-10(3)18(24)27-20(14,25)15(22)12-7-8-13(21)11(4)19(12,16)5/h6,11-13,15-16,21-22,25H,7-8H2,1-5H3/b9-6+ ChemAxon inchikey MSDFIROCDXOIAM-RMKNXTFCSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 96.68 ChemAxon polarizability 39.59 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9549 Specdb::CMs 47192 Specdb::CMs 131638 Specdb::CMs 139372 Specdb::MsMs 287077 Specdb::MsMs 287078 Specdb::MsMs 287079 Specdb::MsMs 325840 Specdb::MsMs 325841 Specdb::MsMs 325842 Specdb::MsMs 2309193 Specdb::MsMs 2309194 Specdb::MsMs 2309195 Specdb::MsMs 2656450 Specdb::MsMs 2656451 Specdb::MsMs 2656452 HMDB41228 #<Reference:0x00007f08b6d7e6a8> Green vegetables Unknown generic