1.0 2016-09-30 22:52:22 UTC 2020-04-22 15:10:06 UTC BMDB0002193 BMDB02193 E,e-Carotene-3,3'-dione C40H52O2 564.8397 564.396730908 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one e,e-carotene-3,3'-dione 28840-14-4 C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ IMFOMPZKWQBDLQ-DKLMTRRASA-N belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Xanthophylls Cyclohexenones Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Cyclohexenone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Xanthophyll Aliphatic homomonocyclic compounds Solid logp 8.49 ALOGPS logs -6.05 ALOGPS logp 9.57 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one ChemAxon average_mass 564.8397 ChemAxon mono_mass 564.396730908 ChemAxon smiles C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C ChemAxon formula C40H52O2 ChemAxon inchi InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ ChemAxon inchikey IMFOMPZKWQBDLQ-DKLMTRRASA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 193.38 ChemAxon polarizability 71.63 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 19950 Specdb::MsMs 310423 Specdb::MsMs 310424 Specdb::MsMs 310425 Specdb::MsMs 355144 Specdb::MsMs 355145 Specdb::MsMs 355146 Specdb::MsMs 2810135 Specdb::MsMs 2810136 Specdb::MsMs 2810137 Specdb::MsMs 2899545 Specdb::MsMs 2899546 Specdb::MsMs 2899547 4581802 FDB112205 5471691 145971 Sliwka, Hans-Richard; Liaaen-Jensen, Synnove. Selenium carotenoids. 2 Synthesis of e,e-carotene-3,3'-dione from rhodoxanthin. Acta Chemica Scandinavica (1995), 49(11), 856-7.