1.0 2020-03-26 08:11:49 UTC 2020-04-22 19:56:25 UTC BMDB0105649 TG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) 1-(13Z-Docosenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Erucoyl-2-eicosapentaenoyl-3-eicsoatetraenoyl-glycerol TAG(22:1/20:5/20:4) TAG(62:10) TG(22:1/20:5/20:4) TG(62:10) Tracylglycerol(22:1/20:5/20:4) Tracylglycerol(62:10) Triacylglycerol Triglyceride TG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) C65H106O6 983.557 982.798941133 (2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (13Z)-docos-13-enoate (2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (13Z)-docos-13-enoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-30,36,38-39,41,47,50,62H,4-7,10,13-16,19,22-24,31-35,37,40,42-46,48-49,51-61H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,41-38-,50-47-/t62-/m1/s1 YIRSIALBOBSAHW-DBRRETQPSA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.45 ALOGPS logs -8.33 ALOGPS logp 21.53 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (13Z)-docos-13-enoate ChemAxon average_mass 983.557 ChemAxon mono_mass 982.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C65H106O6 ChemAxon inchi InChI=1S/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-30,36,38-39,41,47,50,62H,4-7,10,13-16,19,22-24,31-35,37,40,42-46,48-49,51-61H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,41-38-,50-47-/t62-/m1/s1 ChemAxon inchikey YIRSIALBOBSAHW-DBRRETQPSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 316.87 ChemAxon polarizability 125.93 ChemAxon rotatable_bond_count 54 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 216819 Specdb::MsMs 611998 Specdb::MsMs 611999 Specdb::MsMs 612000 Specdb::MsMs 941392 Specdb::MsMs 941393 Specdb::MsMs 941394 Specdb::MsMs 2422083 Specdb::MsMs 2422084 Specdb::MsMs 2422085 Specdb::MsMs 2760725 Specdb::MsMs 2760726 Specdb::MsMs 2760727 Specdb::MsMs 2771315 Specdb::MsMs 2771316 Specdb::MsMs 2771317 Specdb::MsMs 2852065 Specdb::MsMs 2852066 Specdb::MsMs 2852067 Specdb::MsMs 2908041 Specdb::MsMs 2908042 Specdb::MsMs 2908043 131762555