1.0 2020-02-10 19:47:50 UTC 2020-06-04 19:55:32 UTC BMDB0063724 BMDB63724 CE(18:2(9,11)) (1S,2R,5S,10S,11S,14R,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl (9Z,11E)-octadeca-9,11-dienoic acid (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 (9Z,11E)-octadeca-9,11-dienoic acid C45H76O2 649.101 648.584531687 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,11E)-octadeca-9,11-dienoate (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,11E)-octadeca-9,11-dienoate [H]\C(CCCCCC)=C(\[H])/C(/[H])=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H] InChI=1S/C45H76O2/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/h12-15,26,35-36,38-42H,7-11,16-25,27-34H2,1-6H3/b13-12+,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 QSYLQVWJIMNXAX-HIAMTALESA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic homopolycyclic compounds logp 10.52 ALOGPS logs -8.06 ALOGPS logp 14.2 ChemAxon pka_strongest_basic -7 ChemAxon iupac (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,11E)-octadeca-9,11-dienoate ChemAxon average_mass 649.101 ChemAxon mono_mass 648.584531687 ChemAxon smiles [H]\C(CCCCCC)=C(\[H])/C(/[H])=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H] ChemAxon formula C45H76O2 ChemAxon inchi InChI=1S/C45H76O2/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/h12-15,26,35-36,38-42H,7-11,16-25,27-34H2,1-6H3/b13-12+,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 ChemAxon inchikey QSYLQVWJIMNXAX-HIAMTALESA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 205.64 ChemAxon polarizability 87.2 ChemAxon rotatable_bond_count 21 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 1274878 Specdb::MsMs 1274879 Specdb::MsMs 1274880 Specdb::MsMs 1389847 Specdb::MsMs 1389848 Specdb::MsMs 1389849 Ruminal Fluid 15.1 +/- 7.3 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.