1.0 2020-03-25 16:30:13 UTC 2020-05-11 19:24:02 UTC BMDB0096994 TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1-a-Linolenoyl-2-linoleoyl-3-eicosapentaenoyl-glycerol 1-alpha-Linolenoyl-2-linoleoyl-3-eicosapentaenoyl-glycerol TAG(18:3/18:2/20:5) TAG(18:3n3/18:2n6/20:5n3) TAG(18:3W3/18:2W6/20:5W3) TAG(56:10) TG(18:3/18:2/20:5) TG(18:3n3/18:2n6/20:5n3) TG(18:3W3/18:2W6/20:5W3) TG(56:10) Tracylglycerol(18:3/18:2/20:5) Tracylglycerol(18:3n3/18:2n6/20:5n3) Tracylglycerol(18:3W3/18:2W6/20:5W3) Tracylglycerol(56:10) Triacylglycerol Triglyceride 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z,12Z-octadecadienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) C59H94O6 899.395 898.705040747 (2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate [H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(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/CCCCC InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-32,34,40,43,56H,4-6,9,12-15,22-24,29,33,35-39,41-42,44-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-/t56-/m0/s1 GXTBPOBYOVGCHR-VLXGMLMQSA-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 9.91 ALOGPS logs -8.17 ALOGPS logp 18.86 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate ChemAxon average_mass 899.395 ChemAxon mono_mass 898.705040747 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(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/CCCCC ChemAxon formula C59H94O6 ChemAxon inchi InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-32,34,40,43,56H,4-6,9,12-15,22-24,29,33,35-39,41-42,44-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-/t56-/m0/s1 ChemAxon inchikey GXTBPOBYOVGCHR-VLXGMLMQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 289.26 ChemAxon polarizability 112.78 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 588196 Specdb::MsMs 588197 Specdb::MsMs 588198 Specdb::MsMs 931867 Specdb::MsMs 931868 Specdb::MsMs 931869 Specdb::MsMs 2460235 Specdb::MsMs 2460236 Specdb::MsMs 2460237 Specdb::MsMs 2474267 Specdb::MsMs 2474268 Specdb::MsMs 2474269 Specdb::MsMs 2478008 Specdb::MsMs 2478009 Specdb::MsMs 2478010 Specdb::MsMs 2624708 Specdb::MsMs 2624709 Specdb::MsMs 2624710 Specdb::MsMs 2730388 Specdb::MsMs 2730389 Specdb::MsMs 2730390 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 24768266 53480555 FDB027659