1.0 2010-04-08 22:15:18 UTC 2019-11-26 03:19:33 UTC FDB020849 3b-Hydroxy-6b-tigloyloxy-7(11)-eremophilen-12,8b-olide Constituent of Petasites japonicus (sweet coltsfoot). 3b-Hydroxy-6b-tigloyloxy-7(11)-eremophilen-12,8b-olide is found in green vegetables. 3b-Hydroxy-6b-tigloyloxy-7(11)-eremophilen-12,8b-olide C20H28O5 348.4333 348.193674006 6-hydroxy-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-hydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 149475-46-7 C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6+ VHVVIDFLXPOQAK-UXBLZVDNSA-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 Hydrocarbon derivatives Lactones Naphthofurans Organic oxides Oxacyclic compounds 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 Hydrocarbon derivative Lactone Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Sesquiterpenoid Terpene lactone logp 3.18 ALOGPS logs -3.72 ALOGPS solubility 6.61e-02 g/l ALOGPS logp 3.51 ChemAxon pka_strongest_acidic 14.16 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 6-hydroxy-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 348.4333 ChemAxon mono_mass 348.193674006 ChemAxon smiles C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C ChemAxon formula C20H28O5 ChemAxon inchi InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6+ ChemAxon inchikey VHVVIDFLXPOQAK-UXBLZVDNSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 93.93 ChemAxon polarizability 37.99 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 307936 Specdb::MsMs 307937 Specdb::MsMs 307938 Specdb::MsMs 351994 Specdb::MsMs 351995 Specdb::MsMs 351996 Specdb::MsMs 2266758 Specdb::MsMs 2266759 Specdb::MsMs 2266760 Specdb::MsMs 3076038 Specdb::MsMs 3076039 Specdb::MsMs 3076040 Specdb::CMs 18880 Specdb::CMs 47054 Specdb::CMs 164278 HMDB40989 #<Reference:0x000055ce31f82c08> Green vegetables Unknown generic