1.0 2020-03-26 13:16:43 UTC 2020-04-22 20:21:28 UTC BMDB0109589 CE(24:1(15Z)) 24:1 Cholesterol ester Cholest-5-en-3beta-yl (15Z-tetracosenoate Cholest-5-en-3beta-yl (15Z-tetracosenoate) Cholest-5-en-3beta-yl (15Z-tetracosenoic acid Cholesteryl nervonic acid Cholesterol 1-nervonoate 24:1(15Z) Cholesterol ester Cholesterol ester(24:1/0:0) Cholesteryl 1-nervonoate CE(24:1) CE(24:1/0:0) Cholesterol ester(24:1) Cholesteryl 1-(15Z-tetracosanoate) 1-Nervonoyl-cholesterol Cholesterol 1-nervonoic acid Cholesterol 1-(15Z-tetracosanoic acid) Cholesterol 1-(15Z-tetracosanoate) Cholesteryl 1-(15Z-tetracosanoic acid) 1-(15Z-Tetracosanoyl)-cholesterol Cholesteryl 1-nervonoic acid CE(24:1(15Z)) (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 (15Z)-tetracos-15-enoic acid Cholesteryl 15-tetracosenoate Cholesteryl nervonate C51H90O2 735.2591 734.694082124 (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 (15Z)-tetracos-15-enoate (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 (15Z)-tetracos-15-enoate 60758-73-8 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1 PUKCXSHDVCMMAN-FYGHJIOESA-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 logp 11.19 ALOGPS logs -8.01 ALOGPS logp 17.23 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 (15Z)-tetracos-15-enoate ChemAxon average_mass 735.2591 ChemAxon mono_mass 734.694082124 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C ChemAxon formula C51H90O2 ChemAxon inchi InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1 ChemAxon inchikey PUKCXSHDVCMMAN-FYGHJIOESA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 232.13 ChemAxon polarizability 100.63 ChemAxon rotatable_bond_count 28 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 314320 Specdb::MsMs 314321 Specdb::MsMs 314322 Specdb::MsMs 360052 Specdb::MsMs 360053 Specdb::MsMs 360054 Specdb::MsMs 2674243 Specdb::MsMs 2674244 Specdb::MsMs 2674245 Specdb::MsMs 3033980 Specdb::MsMs 3033981 Specdb::MsMs 3033982 FDB024044 23621210 53477888 C02530