1.0 2016-09-30 23:15:33 UTC 2020-06-04 19:55:33 UTC BMDB0005189 BMDB05189 CE(18:1(11Z)) cholesterol 1-(11Z-octadecenoic acid) CE(18:1(11Z)) cholesteryl 1-(11Z-octadecenoic acid) 1-vaccenoyl-cholesterol cholesterol 1-vaccenoic acid Cholesterol Ester(18:1/0:0) cholesterol 1-vaccenoate CE(18:1/0:0) CE(18:1) 18:1(11Z) cholesterol ester cholesteryl 1-(11Z-octadecenoate) Cholesterol Ester(18:1) cholesteryl 1-vaccenoic acid cholesteryl 1-vaccenoate 1-(11Z-octadecenoyl)-cholesterol cholesterol 1-(11Z-octadecenoate) CE(18:1n7/0:0) CE(18:1W7/0:0) Cholest-5-en-3beta-yl (11Z-octadecenoate Cholest-5-en-3beta-yl (11Z-octadecenoate) Cholest-5-en-3beta-yl (11Z-octadecenoic acid Cholesterol 1-(11Z-octadecenoate Cholesterol 1-(11Z-octadecenoic acid Cholesterol ester(18:1n7/0:0) Cholesterol ester(18:1W7/0:0) Cholesteryl 1-(11Z-octadecenoate Cholesteryl 1-(11Z-octadecenoic 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 (11Z)-octadec-11-enoic acid Ba(2+) Ba2+ BARIUM ion Barium(2+) Ba C45H78O2 651.0996 650.60018174 (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 (11Z)-octadec-11-enoate (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 (11Z)-octadec-11-enoate CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h12-13,26,35-36,38-42H,7-11,14-25,27-34H2,1-6H3/b13-12-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1 BNQAKMBVXYXXED-XZMNDPPTSA-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 10.68 ALOGPS logs -8.03 ALOGPS logp 14.56 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 (11Z)-octadec-11-enoate ChemAxon average_mass 651.0996 ChemAxon mono_mass 650.60018174 ChemAxon smiles CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C ChemAxon formula C45H78O2 ChemAxon inchi InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h12-13,26,35-36,38-42H,7-11,14-25,27-34H2,1-6H3/b13-12-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1 ChemAxon inchikey BNQAKMBVXYXXED-XZMNDPPTSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 204.53 ChemAxon polarizability 87.47 ChemAxon rotatable_bond_count 22 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 19278 Specdb::MsMs 308824 Specdb::MsMs 308825 Specdb::MsMs 308826 Specdb::MsMs 353101 Specdb::MsMs 353102 Specdb::MsMs 353103 Specdb::MsMs 2391319 Specdb::MsMs 2391320 Specdb::MsMs 2391321 Specdb::MsMs 2570471 Specdb::MsMs 2570472 Specdb::MsMs 2570473 Ruminal Fluid 23.5 +/- 15.7 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. C13881 94609 104810 FDB003764 Barium 37136