1.0 2010-04-08 22:05:33 UTC 2019-11-26 02:58:04 UTC FDB002866 Eremopetasitenin B2 Constituent of Petasites japonicus (sweet coltsfoot). Eremopetasitenin B2 is found in green vegetables. Eremopetasitenin B2 C24H32O7S 464.572 464.186874068 3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate 3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate 189100-15-0 CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+ DDMWYCBISCBTIJ-PCGFSOLGSA-N belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Naphthofurans Organic compounds Organoheterocyclic compounds Naphthofurans Aliphatic heteropolycyclic compounds 1,3-dioxanes Acrylic acids and derivatives Carbonyl compounds Enoate esters Enol ester epoxides Fatty acid esters Gamma butyrolactones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxepanes Sulfenyl compounds Tetrahydrofurans Thioenol ethers Tricarboxylic acids and derivatives Vinylogous thioesters Acrylic acid or derivatives Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Enol ester epoxide Fatty acid ester Fatty acyl Gamma butyrolactone Hydrocarbon derivative Lactone Meta-dioxane Naphthofuran Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Oxacycle Oxepane Oxirane Sulfenyl compound Tetrahydrofuran Thioenolether Tricarboxylic acid or derivatives Vinylogous thioester logp 4.26 ALOGPS logs -5.21 ALOGPS solubility 2.86e-03 g/l ALOGPS logp 5.03 ChemAxon pka_strongest_acidic 17.61 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate ChemAxon average_mass 464.572 ChemAxon mono_mass 464.186874068 ChemAxon smiles CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C ChemAxon formula C24H32O7S ChemAxon inchi InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+ ChemAxon inchikey DDMWYCBISCBTIJ-PCGFSOLGSA-N ChemAxon polar_surface_area 91.43 ChemAxon refractivity 119.26 ChemAxon polarizability 48.37 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26095 Specdb::CMs 131648 Specdb::CMs 139382 Specdb::MsMs 48579 Specdb::MsMs 48580 Specdb::MsMs 48581 Specdb::MsMs 118569 Specdb::MsMs 118570 Specdb::MsMs 118571 Specdb::MsMs 2718111 Specdb::MsMs 2718112 Specdb::MsMs 2718113 Specdb::MsMs 2963889 Specdb::MsMs 2963890 Specdb::MsMs 2963891 HMDB30901 #<Reference:0x000055ce31a1e708> Green vegetables Unknown generic