1.0 2016-10-03 18:08:16 UTC 2020-05-11 19:11:44 UTC BMDB0010513 BMDB10513 TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))[iso3] 1-a-Linolenoyl-2-arachidonoyl-3-a-linolenoyl-glycerol 1-alpha-Linolenoyl-2-arachidonoyl-3-alpha-linolenoyl-glycerol TAG(18:3/20:4/18:3) TAG(18:3n3/20:4n6/18:3n3) TAG(18:3W3/20:4W6/18:3W3) TAG(56:10) TG(18:3/20:4/18:3) TG(18:3n3/20:4n6/18:3n3) TG(18:3W3/20:4W6/18:3W3) TG(56:10) Tracylglycerol(18:3/20:4/18:3) Tracylglycerol(18:3n3/20:4n6/18:3n3) Tracylglycerol(18:3W3/20:4W6/18:3W3) Tracylglycerol(56:10) Triacylglycerol Triglyceride 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)) C59H94O6 899.3741 898.70504074 1,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate 1,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate [H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8-9,11-12,16-21,25-28,30-32,35,41,44,56H,4-7,10,13-15,22-24,29,33-34,36-40,42-43,45-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,44-41- XEDSLDIDAJFMNV-LJUQFGOVSA-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 Solid logp 9.91 ALOGPS logs -8.17 ALOGPS logp 18.86 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 1,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate ChemAxon average_mass 899.3741 ChemAxon mono_mass 898.70504074 ChemAxon smiles [H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C59H94O6 ChemAxon inchi InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8-9,11-12,16-21,25-28,30-32,35,41,44,56H,4-7,10,13-15,22-24,29,33-34,36-40,42-43,45-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,44-41- ChemAxon inchikey XEDSLDIDAJFMNV-LJUQFGOVSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 289.26 ChemAxon polarizability 112.37 ChemAxon rotatable_bond_count 48 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 566677 Specdb::MsMs 566678 Specdb::MsMs 566679 Specdb::MsMs 2435446 Specdb::MsMs 2435447 Specdb::MsMs 2435448 Specdb::MsMs 2527146 Specdb::MsMs 2527147 Specdb::MsMs 2527148 Specdb::MsMs 2595667 Specdb::MsMs 2595668 Specdb::MsMs 2595669 Specdb::MsMs 2694366 Specdb::MsMs 2694367 Specdb::MsMs 2694368 Specdb::MsMs 3099196 Specdb::MsMs 3099197 Specdb::MsMs 3099198 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 24768269 53480558 FDB027664