1.0 2020-03-26 11:52:39 UTC 2020-04-22 20:14:50 UTC BMDB0108543 TG(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Adrenoyl-2-a-linolenoyl-3-eicosapentaenoyl-glycerol TAG(22:4/18:3/20:5) TAG(60:12) TG(22:4/18:3/20:5) TG(60:12) Tracylglycerol(22:4/18:3/20:5) Tracylglycerol(60:12) Triacylglycerol Triglyceride TG(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) C63H98O6 951.471 950.736340876 (2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C63H98O6/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/h8-9,11-12,16-21,25-29,31,33-35,37-38,41,43,46,60H,4-7,10,13-15,22-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-/t60-/m1/s1 MEGJYYBAPPUYPX-PNQROXASSA-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 9.68 ALOGPS logs -8.10 ALOGPS logp 19.92 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 951.471 ChemAxon mono_mass 950.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C63H98O6 ChemAxon inchi InChI=1S/C63H98O6/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/h8-9,11-12,16-21,25-29,31,33-35,37-38,41,43,46,60H,4-7,10,13-15,22-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-/t60-/m1/s1 ChemAxon inchikey MEGJYYBAPPUYPX-PNQROXASSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 309.9 ChemAxon polarizability 119.85 ChemAxon rotatable_bond_count 50 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 216955 Specdb::MsMs 650773 Specdb::MsMs 650774 Specdb::MsMs 650775 Specdb::MsMs 956995 Specdb::MsMs 956996 Specdb::MsMs 956997 Specdb::MsMs 2427724 Specdb::MsMs 2427725 Specdb::MsMs 2427726 Specdb::MsMs 2511001 Specdb::MsMs 2511002 Specdb::MsMs 2511003 Specdb::MsMs 2593711 Specdb::MsMs 2593712 Specdb::MsMs 2593713 Specdb::MsMs 2615394 Specdb::MsMs 2615395 Specdb::MsMs 2615396 Specdb::MsMs 2715946 Specdb::MsMs 2715947 Specdb::MsMs 2715948 131765401