1.0 2020-03-25 16:32:32 UTC 2020-05-11 19:24:25 UTC BMDB0097021 TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-Eicosapentaenoyl-2-a-linolenoyl-3-docosahexaenoyl-glycerol 1-Eicosapentaenoyl-2-alpha-linolenoyl-3-docosahexaenoyl-glycerol TAG(20:5/18:3/22:6) TAG(20:5n3/18:3n3/22:6n3) TAG(20:5W3/18:3W3/22:6W3) TAG(60:14) TG(20:5/18:3/22:6) TG(20:5n3/18:3n3/22:6n3) TG(20:5W3/18:3W3/22:6W3) TG(60:14) Tracylglycerol(20:5/18:3/22:6) Tracylglycerol(20:5n3/18:3n3/22:6n3) Tracylglycerol(20:5W3/18:3W3/22:6W3) Tracylglycerol(60:14) Triacylglycerol Triglyceride 1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C63H94O6 947.439 946.705040747 (2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\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/C63H94O6/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/h7-12,16-21,25-29,31,33-35,37-38,41,43,46-47,50,60H,4-6,13-15,22-24,30,32,36,39-40,42,44-45,48-49,51-59H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-,50-47-/t60-/m0/s1 QQEPOQKRSPJVHF-PRYLPJHCSA-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 9.16 ALOGPS logs -7.91 ALOGPS logp 19.19 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 (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 947.439 ChemAxon mono_mass 946.705040747 ChemAxon smiles [H][C@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\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 C63H94O6 ChemAxon inchi InChI=1S/C63H94O6/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/h7-12,16-21,25-29,31,33-35,37-38,41,43,46-47,50,60H,4-6,13-15,22-24,30,32,36,39-40,42,44-45,48-49,51-59H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-,50-47-/t60-/m0/s1 ChemAxon inchikey QQEPOQKRSPJVHF-PRYLPJHCSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 312.13 ChemAxon polarizability 115.63 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 635494 Specdb::MsMs 635495 Specdb::MsMs 635496 Specdb::MsMs 950911 Specdb::MsMs 950912 Specdb::MsMs 950913 Specdb::MsMs 2423593 Specdb::MsMs 2423594 Specdb::MsMs 2423595 Specdb::MsMs 2477606 Specdb::MsMs 2477607 Specdb::MsMs 2477608 Specdb::MsMs 2515587 Specdb::MsMs 2515588 Specdb::MsMs 2515589 Specdb::MsMs 2799796 Specdb::MsMs 2799797 Specdb::MsMs 2799798 Specdb::MsMs 3105569 Specdb::MsMs 3105570 Specdb::MsMs 3105571 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 59683977 FDB099078 53480583