1.0 2016-09-30 23:25:24 UTC 2020-04-22 15:18:24 UTC BMDB0006736 BMDB06736 CE(20:3) CE(20:3) CE(20:3/0:0) Cholesterol Ester(20:3/0:0) cholesterol 1-(8Z,11Z,14Z-eicosatrienoic acid) cholesteryl 1-homo-g-linolenoate Cholesterol Ester(20:3) cholesterol 1-homo-g-linolenoate cholesterol 1-homo-g-linolenoic acid cholesterol 1-(8Z,11Z,14Z-eicosatrienoate) cholesteryl 1-homo-g-linolenoic acid cholesteryl 1-(8Z,11Z,14Z-eicosatrienoic acid) 20:3(8Z,11Z,14Z) cholesterol ester cholesteryl 1-(8Z,11Z,14Z-eicosatrienoate) 1-homo-g-linolenoyl-cholesterol 1-(8Z,11Z,14Z-eicosatrienoyl)-cholesterol CE(20:3(8Z,11Z,14Z)) 20:3 Cholesterol ester Cholest-5-en-3beta-yl (8Z,11Z,14Z-eicosatrienoate Cholest-5-en-3beta-yl (8Z,11Z,14Z-eicosatrienoate) Cholest-5-en-3beta-yl (8Z,11Z,14Z-eicosatrienoic acid Cholesteryl eicosatrienoate Cholesteryl eicosatrienoic 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 (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid C47H78O2 675.121 674.60018174 (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 (8Z,11Z,14Z)-icosa-8,11,14-trienoate (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 (8Z,11Z,14Z)-icosa-8,11,14-trienoate 7274-08-0 CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1 InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1 MLPRJPSMAFZPLA-PJSAOELNSA-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 10.52 ALOGPS logs -8.08 ALOGPS logp 14.73 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 (8Z,11Z,14Z)-icosa-8,11,14-trienoate ChemAxon average_mass 675.121 ChemAxon mono_mass 674.60018174 ChemAxon smiles CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1 ChemAxon formula C47H78O2 ChemAxon inchi InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1 ChemAxon inchikey MLPRJPSMAFZPLA-PJSAOELNSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 215.96 ChemAxon polarizability 88.92 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::EiMs 2201 Specdb::MsMs 313171 Specdb::MsMs 313172 Specdb::MsMs 313173 Specdb::MsMs 358609 Specdb::MsMs 358610 Specdb::MsMs 358611 Specdb::MsMs 2815225 Specdb::MsMs 2815226 Specdb::MsMs 2815227 Specdb::MsMs 2893136 Specdb::MsMs 2893137 Specdb::MsMs 2893138 C02530 53477892 FDB024050