1.0 2020-03-26 07:43:14 UTC 2020-04-22 19:54:11 UTC BMDB0105294 TG(22:1(13Z)/18:0/20:4(8Z,11Z,14Z,17Z)) 1-(13Z-Docosenoyl)-2-octadecanoyl-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Erucoyl-2-stearoyl-3-eicsoatetraenoyl-glycerol TAG(22:1/18:0/20:4) TAG(60:5) TG(22:1/18:0/20:4) TG(60:5) Tracylglycerol(22:1/18:0/20:4) Tracylglycerol(60:5) Triacylglycerol Triglyceride TG(22:1(13Z)/18:0/20:4(8Z,11Z,14Z,17Z)) C63H112O6 965.583 964.845891326 (2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propyl (13Z)-docos-13-enoate (2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)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)CCCCCCCCCCCCCCCCC InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,35,37,60H,4-7,9-10,12-16,18-19,21-24,27,30-34,36,38-59H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,37-35-/t60-/m1/s1 VFWNWLUEZNPXHB-LZHILDLJSA-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 10.89 ALOGPS logs -8.21 ALOGPS logp 22.45 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propyl (13Z)-docos-13-enoate ChemAxon average_mass 965.583 ChemAxon mono_mass 964.845891326 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)CCCCCCCCCCCCCCCCC ChemAxon formula C63H112O6 ChemAxon inchi InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,35,37,60H,4-7,9-10,12-16,18-19,21-24,27,30-34,36,38-59H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,37-35-/t60-/m1/s1 ChemAxon inchikey VFWNWLUEZNPXHB-LZHILDLJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 302.09 ChemAxon polarizability 128.03 ChemAxon rotatable_bond_count 57 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::MsMs 570850 Specdb::MsMs 570851 Specdb::MsMs 570852 Specdb::MsMs 924814 Specdb::MsMs 924815 Specdb::MsMs 924816 Specdb::MsMs 2458055 Specdb::MsMs 2458056 Specdb::MsMs 2458057 Specdb::MsMs 2781709 Specdb::MsMs 2781710 Specdb::MsMs 2781711 Specdb::MsMs 2885684 Specdb::MsMs 2885685 Specdb::MsMs 2885686 Specdb::MsMs 2914697 Specdb::MsMs 2914698 Specdb::MsMs 2914699 Specdb::MsMs 2926753 Specdb::MsMs 2926754 Specdb::MsMs 2926755 Specdb::CMs 246684 131762202