1.0 2016-09-30 23:25:12 UTC 2020-06-04 19:47:45 UTC BMDB0006725 BMDB06725 CE(14:0) 1-Myristoyl-cholesterol CE(14:0/0:0) Cholesterol 1-tetradecanoic acid Cholesterol ester(14:0) Cholesterol ester(14:0/0:0) Cholesteryl tetradecanoate Cholesterol 1-tetradecanoate Cholesteryl tetradecanoic acid Cholesteryl myristate CE(14:0) 14:0 cholesterol ester cholesterol 1-myristoic acid cholesteryl 1-myristoic acid cholesteryl 1-tetradecanoic acid cholesterol 1-myristoate cholesteryl 1-tetradecanoate cholesteryl 1-myristoate 1-tetradecanoyl-cholesterol Cholest-5-en-3-ol (3beta)-tetradecanoate Cholest-5-en-3-ol (3beta)-tetradecanoic acid Cholest-5-en-3beta-yl myristate Cholest-5-en-3beta-yl tetradecanoate Cholest-5-en-3beta-yl tetradecanoic acid Cholesterol myristate Cholestryl myristate Cholestryl myristic acid C41H72O2 597.0092 596.553231548 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl tetradecanoate cholesteryl myristate 1989-52-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC)[C@H](C)CCCC(C)C InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1 SJDMTGSQPOFVLR-ZPQCIJQQSA-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 Steryl esters cholesterol ester Solid logp 10.29 ALOGPS logs -7.97 ALOGPS logp 13.14 ChemAxon pka_strongest_basic -7 ChemAxon iupac (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl tetradecanoate ChemAxon average_mass 597.0092 ChemAxon mono_mass 596.553231548 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC)[C@H](C)CCCC(C)C ChemAxon formula C41H72O2 ChemAxon inchi InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1 ChemAxon inchikey SJDMTGSQPOFVLR-ZPQCIJQQSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 185.01 ChemAxon polarizability 79.81 ChemAxon rotatable_bond_count 19 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 13137 Specdb::MsMs 182787 Specdb::MsMs 182788 Specdb::MsMs 182789 Specdb::MsMs 183135 Specdb::MsMs 183136 Specdb::MsMs 183137 Specdb::MsMs 2721102 Specdb::MsMs 2721103 Specdb::MsMs 2721104 Specdb::MsMs 2960229 Specdb::MsMs 2960230 Specdb::MsMs 2960231 Ruminal Fluid 7.3 +/- 4.05 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 7.3 +/- 4.1 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. 99486 FDB024041 89882 84304