1.0 2016-09-30 22:34:26 UTC 2020-06-04 19:29:20 UTC BMDB0000658 BMDB00658 CE(16:1(9Z)) (Z)-Cholesterol 9-hexadecenoate (Z)-Cholesterol 9-hexadecenoic acid 1-Palmitoleoyl-cholesterol 16:1(9Z) Cholesterol ester CE(16:1) CE(16:1/0:0) CE(16:1n7/0:0) CE(16:1W7/0:0) Cholest-5-en-3beta-yl (9Z hexadecenoate Cholest-5-en-3beta-yl (9Z hexadecenoate) Cholest-5-en-3beta-yl (9Z hexadecenoic acid Cholesterol 1-(9Z-hexadecenoate Cholesterol 1-(9Z-hexadecenoate) Cholesterol 1-(9Z-hexadecenoic acid Cholesterol 1-(9Z-hexadecenoic acid) Cholesterol 1-palmitoleoate Cholesterol 1-palmitoleoic acid Cholesterol ester(16:1) Cholesterol ester(16:1/0:0) Cholesterol ester(16:1n7/0:0) Cholesterol ester(16:1W7/0:0) Cholesterol palmitoleate Cholesteryl 1-(9Z-hexadecenoate Cholesteryl 1-(9Z-hexadecenoate) Cholesteryl 1-(9Z-hexadecenoic acid Cholesteryl 1-(9Z-hexadecenoic acid) Cholesteryl 1-palmitoleoate Cholesteryl 1-palmitoleoic acid Cholesteryl cis-hexadecenoate Cholesteryl cis-hexadecenoic acid Cholesteryl palmitoleat Cholesteryl palmitoleate Cholesteryl palmitoleic acid (2R,14R,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl (9Z)-hexadec-9-enoic acid C43H74O2 623.0465 622.568881612 (2R,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)-hexadec-9-enoate cholesteryl palmitoleate CCCCCC\C=C/CCCCCCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1 InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1 HODJWNWCVNUPAQ-FSAOOAOSSA-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 10.44 ALOGPS logs -8.03 ALOGPS logp 13.67 ChemAxon pka_strongest_basic -7 ChemAxon iupac (2R,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)-hexadec-9-enoate ChemAxon average_mass 623.0465 ChemAxon mono_mass 622.568881612 ChemAxon smiles CCCCCC\C=C/CCCCCCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1 ChemAxon formula C43H74O2 ChemAxon inchi InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1 ChemAxon inchikey HODJWNWCVNUPAQ-FSAOOAOSSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 195.32 ChemAxon polarizability 82.89 ChemAxon rotatable_bond_count 20 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 14059 Specdb::MsMs 897 Specdb::MsMs 898 Specdb::MsMs 899 Specdb::MsMs 297019 Specdb::MsMs 297020 Specdb::MsMs 297021 Specdb::MsMs 338431 Specdb::MsMs 338432 Specdb::MsMs 338433 Specdb::NmrOneD 1459 Specdb::NmrTwoD 1404 Ruminal Fluid 1.7 +/- 1.21 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 1.7 +/- 1.3 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. 22833543 Wang, Stephen T.; Peter, Frank. Gas-liquid chromatographic determination of fatty acid composition of cholesteryl esters in human serum using silica Sep-Pak cartridges. Journal of Chromatography (1983), 276(2), 249-56.