1.0 2020-03-25 16:30:39 UTC 2020-05-11 19:24:06 UTC BMDB0096999 TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1-a-Linolenoyl-2-arachidonoyl-3-eicosapentaenoyl-glycerol 1-alpha-Linolenoyl-2-arachidonoyl-3-eicosapentaenoyl-glycerol TAG(18:3/20:4/20:5) TAG(18:3n3/20:4n6/20:5n3) TAG(18:3W3/20:4W6/20:5W3) TAG(58:12) TG(18:3/20:4/20:5) TG(18:3n3/20:4n6/20:5n3) TG(18:3W3/20:4W6/20:5W3) TG(58:12) Tracylglycerol(18:3/20:4/20:5) Tracylglycerol(18:3n3/20:4n6/20:5n3) Tracylglycerol(18:3W3/20:4W6/20:5W3) Tracylglycerol(58:12) Triacylglycerol Triglyceride 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)) C61H94O6 923.417 922.705040747 (2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]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)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-29,32-34,36-37,42-43,45-46,58H,4-6,8,11,13-15,22-24,30-31,35,38-41,44,47-57H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-,37-34-,45-42-,46-43-/t58-/m0/s1 QGNXUVLNIGDYSZ-ZSHOEQEISA-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 9.44 ALOGPS logs -8.04 ALOGPS logp 19.03 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate ChemAxon average_mass 923.417 ChemAxon mono_mass 922.705040747 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)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C61H94O6 ChemAxon inchi InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-29,32-34,36-37,42-43,45-46,58H,4-6,8,11,13-15,22-24,30-31,35,38-41,44,47-57H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-,37-34-,45-42-,46-43-/t58-/m0/s1 ChemAxon inchikey QGNXUVLNIGDYSZ-ZSHOEQEISA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 300.7 ChemAxon polarizability 114.5 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 675388 Specdb::MsMs 675389 Specdb::MsMs 675390 Specdb::MsMs 966718 Specdb::MsMs 966719 Specdb::MsMs 966720 Specdb::MsMs 2428816 Specdb::MsMs 2428817 Specdb::MsMs 2428818 Specdb::MsMs 2506861 Specdb::MsMs 2506862 Specdb::MsMs 2506863 Specdb::MsMs 2595589 Specdb::MsMs 2595590 Specdb::MsMs 2595591 Specdb::MsMs 2694417 Specdb::MsMs 2694418 Specdb::MsMs 2694419 Specdb::MsMs 3105332 Specdb::MsMs 3105333 Specdb::MsMs 3105334 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 24768270 53480559 FDB027665