1.0 2016-09-30 23:25:25 UTC 2020-05-21 16:28:48 UTC BMDB0006737 BMDB06737 CE(22:2) cholesteryl 1-(13Z,16Z-docosadienoic acid) cholesterol 1-docosadienoic acid CE(22:2/0:0) CE(22:2) cholesterol 1-(13Z,16Z-docosadienoate) cholesteryl 1-docosadienoic acid cholesterol 1-docosadienoate 1-docosadienoyl-cholesterol 22:2(13Z,16Z) cholesterol ester Cholesterol Ester(22:2) cholesteryl 1-docosadienoate cholesteryl 1-(13Z,16Z-docosadienoate) CE(22:2(13Z,16Z)) Cholesterol Ester(22:2/0:0) 1-(13Z,16Z-docosadienoyl)-cholesterol cholesterol 1-(13Z,16Z-docosadienoic acid) 22:2 Cholesterol ester Cholest-5-en-3beta-yl (13Z,16Z-docosadienoate Cholest-5-en-3beta-yl (13Z,16Z-docosadienoate) Cholest-5-en-3beta-yl (13Z,16Z-docosadienoic acid Cholesteryl docosadienoate Cholesteryl docosadienoic acid C49H84O2 705.1901 704.647131932 (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 (13Z,16Z)-docosa-13,16-dienoate (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 (13Z,16Z)-docosa-13,16-dienoate CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C InChI=1S/C49H84O2/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/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 YSGVSTJGBYXXIM-OVUVNFMNSA-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 10.94 ALOGPS logs -8.08 ALOGPS logp 15.98 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 (13Z,16Z)-docosa-13,16-dienoate ChemAxon average_mass 705.1901 ChemAxon mono_mass 704.647131932 ChemAxon smiles CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C ChemAxon formula C49H84O2 ChemAxon inchi InChI=1S/C49H84O2/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/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 ChemAxon inchikey YSGVSTJGBYXXIM-OVUVNFMNSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 224.05 ChemAxon polarizability 94.64 ChemAxon rotatable_bond_count 25 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 Bile Acid Biosynthesis SMP0087236 Specdb::EiMs 3155 Specdb::MsMs 77523 Specdb::MsMs 77524 Specdb::MsMs 77525 Specdb::MsMs 137673 Specdb::MsMs 137674 Specdb::MsMs 137675 Specdb::MsMs 2323969 Specdb::MsMs 2323970 Specdb::MsMs 2323971 Specdb::MsMs 2615526 Specdb::MsMs 2615527 Specdb::MsMs 2615528 C02530 53477893 FDB024051 88774 BMDBP02926 Gastric triacylglycerol lipase Q29458 LIPF Enzyme