1.0 2016-09-30 23:25:14 UTC 2020-06-04 19:32:11 UTC BMDB0006727 BMDB06727 CE(22:0) 1-behenoyl-cholesterol cholesteryl 1-behenoic acid cholesteryl 1-docosanoate CE(22:0/0:0) CE(22:0) cholesterol 1-behenoate cholesteryl 1-behenoate cholesterol 1-docosanoate cholesterol 1-docosanoic acid 22:0 cholesterol ester Cholesterol Ester(22:0/0:0) cholesterol 1-behenoic acid Cholesterol Ester(22:0) 1-docosanoyl-cholesterol cholesteryl 1-docosanoic acid 3beta-Hydroxy-5-cholestene 3-docosanoate 3beta-Hydroxy-5-cholestene 3-docosanoic acid 5-Cholesten-3beta-ol 3-docosanoate 5-Cholesten-3beta-ol 3-docosanoic acid Cholest-5-en-3beta-yl docosanoate Cholest-5-en-3beta-yl docosanoic acid Cholesteryl behenate Cholesteryl behenic acid Cholesteryl docosanoate Cholesteryl docosanoic acid (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 docosanoic acid C49H88O2 709.2218 708.67843206 (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 docosanoate (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 docosanoate 61510-09-6 CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 WBOQXYUYHINMOC-KNEWWSHNSA-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 logp 11.10 ALOGPS logs -7.95 ALOGPS logp 16.7 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 docosanoate ChemAxon average_mass 709.2218 ChemAxon mono_mass 708.67843206 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C ChemAxon formula C49H88O2 ChemAxon inchi InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 ChemAxon inchikey WBOQXYUYHINMOC-KNEWWSHNSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 221.81 ChemAxon polarizability 97.66 ChemAxon rotatable_bond_count 27 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::MsMs 292225 Specdb::MsMs 292226 Specdb::MsMs 292227 Specdb::MsMs 332362 Specdb::MsMs 332363 Specdb::MsMs 332364 Specdb::MsMs 2770409 Specdb::MsMs 2770410 Specdb::MsMs 2770411 Specdb::MsMs 2908686 Specdb::MsMs 2908687 Specdb::MsMs 2908688 Ruminal Fluid 2.4 +/- 1.84 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 2.4 +/- 1.8 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. 131750434 FDB024043 86090