1.0 2010-04-08 22:10:32 UTC 2019-11-26 03:07:58 UTC FDB013100 (1S,3S,4S,5R,6x,8x)-1,5-Diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one Constituent of Tussilago farfara (coltsfoot). (1S,3S,4S,5R,6x,8x)-1,5-Diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one is found in tea. (1S,3S,4S,5R,6x,8x)-1,5-Diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one C24H32O8 448.5061 448.209718 2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate 2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate 246024-91-9 C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(OC(C)=O)C2OC2(C)C(=O)C1OC(C)=O InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9- ZCWNIRCWJUACBO-LCYFTJDESA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteropolycyclic compounds Alpha-acyloxy ketones Dialkyl ethers Enoate esters Epoxides Fatty acid esters Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxepanes Tricarboxylic acids and derivatives Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Alpha-acyloxy ketone Bisabolane sesquiterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Sesquiterpenoid Tricarboxylic acid or derivatives logp 2.88 ALOGPS logs -4.69 ALOGPS solubility 9.14e-03 g/l ALOGPS logp 3.51 ChemAxon pka_strongest_acidic 14.06 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 448.5061 ChemAxon mono_mass 448.209718 ChemAxon smiles C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(OC(C)=O)C2OC2(C)C(=O)C1OC(C)=O ChemAxon formula C24H32O8 ChemAxon inchi InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9- ChemAxon inchikey ZCWNIRCWJUACBO-LCYFTJDESA-N ChemAxon polar_surface_area 108.5 ChemAxon refractivity 115.91 ChemAxon polarizability 47.05 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 5 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10541 Specdb::CMs 170536 Specdb::MsMs 92670 Specdb::MsMs 92671 Specdb::MsMs 92672 Specdb::MsMs 156333 Specdb::MsMs 156334 Specdb::MsMs 156335 Specdb::MsMs 2389402 Specdb::MsMs 2389403 Specdb::MsMs 2389404 Specdb::MsMs 2573716 Specdb::MsMs 2573717 Specdb::MsMs 2573718 HMDB34584 #<Reference:0x000055ce3350ebf8> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442