1.0 2010-04-08 22:15:18 UTC 2019-11-26 03:19:33 UTC FDB020853 (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) Constituent of Tussilago farfara (coltsfoot). (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) is found in tea. (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) C26H40O6 448.5922 448.282489012 1-(1-hydroxyethyl)-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 1-(1-hydroxyethyl)-7-isopropyl-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 80489-86-7 CCC(C)C(=O)OC1C2C(C(C(C)O)C1=O)C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C InChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+ YTOWGNDHXAGFBR-SDNWHVSQSA-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 homopolycyclic compounds Alpha-acyloxy ketones Cyclic ketones Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homopolycyclic compound Alpha,beta-unsaturated carboxylic ester Alpha-acyloxy ketone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Oplopane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Sesquiterpenoid logp 3.73 ALOGPS logs -4.90 ALOGPS solubility 5.64e-03 g/l ALOGPS logp 5.29 ChemAxon pka_strongest_acidic 14.99 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 1-(1-hydroxyethyl)-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate ChemAxon average_mass 448.5922 ChemAxon mono_mass 448.282489012 ChemAxon smiles CCC(C)C(=O)OC1C2C(C(C(C)O)C1=O)C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C ChemAxon formula C26H40O6 ChemAxon inchi InChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+ ChemAxon inchikey YTOWGNDHXAGFBR-SDNWHVSQSA-N ChemAxon polar_surface_area 89.9 ChemAxon refractivity 123.18 ChemAxon polarizability 50.17 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19306 Specdb::CMs 47056 Specdb::CMs 174625 Specdb::MsMs 308896 Specdb::MsMs 308897 Specdb::MsMs 308898 Specdb::MsMs 353191 Specdb::MsMs 353192 Specdb::MsMs 353193 Specdb::MsMs 2773487 Specdb::MsMs 2773488 Specdb::MsMs 2773489 Specdb::MsMs 2905344 Specdb::MsMs 2905345 Specdb::MsMs 2905346 HMDB40993 #<Reference:0x000055ce2f41d450> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442