1.0 2010-04-08 22:12:44 UTC 2019-11-26 03:13:59 UTC FDB016937 (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate Constituent of the oyster Crassostrea gigas. (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate is found in mollusks. C39H48O7 628.7942 628.34000389 3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate 3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate 256505-50-7 CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1 InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20- SXOGJBMNSIHZFB-UGBYICEJSA-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 heteromonocyclic compounds Butenolides Cyclic alcohols and derivatives Cyclohexenones Dicarboxylic acids and derivatives Enoate esters Enol esters Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Sesquiterpenoids Tertiary alcohols 2-furanone Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Cyclofarsesane sesquiterpenoid Cyclohexenone Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Enol ester Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Terpene lactone Tertiary alcohol logp 6.58 ALOGPS logs -6.01 ALOGPS solubility 6.13e-04 g/l ALOGPS logp 5.56 ChemAxon pka_strongest_acidic 13.31 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate ChemAxon average_mass 628.7942 ChemAxon mono_mass 628.34000389 ChemAxon smiles CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1 ChemAxon formula C39H48O7 ChemAxon inchi InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20- ChemAxon inchikey SXOGJBMNSIHZFB-UGBYICEJSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 190.45 ChemAxon polarizability 73.16 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 57666 Specdb::MsMs 57667 Specdb::MsMs 57668 Specdb::MsMs 113415 Specdb::MsMs 113416 Specdb::MsMs 113417 Specdb::MsMs 2436256 Specdb::MsMs 2436257 Specdb::MsMs 2436258 Specdb::MsMs 2526324 Specdb::MsMs 2526325 Specdb::MsMs 2526326 Specdb::CMs 20554 Specdb::CMs 581855 Specdb::CMs 581856 Specdb::CMs 581857 Specdb::CMs 581858 Specdb::CMs 581859 Specdb::CMs 581860 Specdb::CMs 581861 Specdb::CMs 581862 Specdb::CMs 581863 Specdb::CMs 581864 Specdb::CMs 581865 Specdb::CMs 581866 Specdb::CMs 793156 HMDB37793 #<Reference:0x000055ce32aaa860> Mollusks Unknown generic 6447