1.0 2016-09-30 23:25:28 UTC 2020-06-04 19:43:32 UTC BMDB0006740 BMDB06740 CE(20:0) 1-Arachidonyl-cholesterol 20:0 Cholesterol ester CE(20:0/0:0) Cholest-5-en-3b-yl eicosanoate Cholest-5-en-3b-yl eicosanoic acid Cholesterol 1-arachidonyl Cholesterol 1-eicosanoate Cholesterol 1-eicosanoic acid Cholesterol arachidate Cholesterol ester(20:0) Cholesterol ester(20:0/0:0) Cholesteryl 1-arachidonyl Cholesteryl 1-eicosanoate Cholesteryl 1-eicosanoic acid Cholesteryl arachidate Cholesteryl eicosanoate Cholesteryl eicosanoic acid Eicosanoate Eicosanoic acid Eicosanoic acidcholesteryl ester 1-Eicosanoyl-cholesterol (2R,5S,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl icosanoic acid CE(20:0) C47H84O2 681.1687 680.647131932 (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl icosanoate cholesteryl arachidate 2573-03-7 CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1 SUOVMGLZSOAHJY-YEYBIBAWSA-N belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Cholesteryl esters Carbonyl compounds Carboxylic acid esters Cholesterols and derivatives Delta-5-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cholestane-skeleton Cholesterol Cholesteryl ester Delta-5-steroid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Aliphatic homopolycyclic compounds Solid melting_point 85 °C logp 10.96 ALOGPS logs -7.96 ALOGPS logp 15.81 ChemAxon pka_strongest_basic -7 ChemAxon iupac (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl icosanoate ChemAxon average_mass 681.1687 ChemAxon mono_mass 680.647131932 ChemAxon smiles CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C ChemAxon formula C47H84O2 ChemAxon inchi InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1 ChemAxon inchikey SUOVMGLZSOAHJY-YEYBIBAWSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 212.61 ChemAxon polarizability 92.31 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 23264 Specdb::MsMs 317617 Specdb::MsMs 317618 Specdb::MsMs 317619 Specdb::MsMs 364120 Specdb::MsMs 364121 Specdb::MsMs 364122 Specdb::MsMs 2735807 Specdb::MsMs 2735808 Specdb::MsMs 2735809 Specdb::MsMs 2973678 Specdb::MsMs 2973679 Specdb::MsMs 2973680 Ruminal Fluid 4.4 +/- 2.45 uM Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. Ruminal Fluid 4.4 +/- 2.4 uM Samples have been collected from 8 healthy primiparous Holstein cow, no barley grains in diet. Metabolite measured by FAMEs/GC–MS. Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. FDB024053 53477894 88763 C02530 Jaeger, F. M. The Ethereal Salts of the Fatty Acids with two Phytostearins of Calaca Fat and their Derivatives, Analogous to Cholesterol which possess Three Liquid Phases. Recueil des Travaux Chimiques des Pays-Bas et de la Belgique (1907), 26 311-56.