1.0 2020-03-25 16:29:52 UTC 2020-05-11 19:23:59 UTC BMDB0096990 TG(18:3(9Z,12Z,15Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-a-Linolenoyl-2-palmitoyl-3-docosahexaenoyl-glycerol 1-alpha-Linolenoyl-2-palmitoyl-3-docosahexaenoyl-glycerol TAG(18:3/16:0/22:6) TAG(18:3n3/16:0/22:6n3) TAG(18:3W3/16:0/22:6W3) TAG(56:9) TG(18:3/16:0/22:6) TG(18:3n3/16:0/22:6n3) TG(18:3W3/16:0/22:6W3) TG(56:9) Tracylglycerol(18:3/16:0/22:6) Tracylglycerol(18:3n3/16:0/22:6n3) Tracylglycerol(18:3W3/16:0/22:6W3) Tracylglycerol(56:9) Triacylglycerol Triglyceride 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-hexadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol TG(18:3(9Z,12Z,15Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C59H96O6 901.411 900.720690811 (2S)-2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-2-(hexadecanoyloxy)-3-[(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)CCCCCCC\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)CCCCCCCCCCCCCCC InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-27,29-31,35,37,43,46,56H,4-6,9,12-15,18,21-24,28,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,30-29-,31-26-,37-35-,46-43-/t56-/m0/s1 JKKJXOPBDBRBKU-MYMFMJOCSA-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 10.30 ALOGPS logs -8.25 ALOGPS logp 19.22 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(hexadecanoyloxy)-3-[(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 901.411 ChemAxon mono_mass 900.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\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)CCCCCCCCCCCCCCC ChemAxon formula C59H96O6 ChemAxon inchi InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-27,29-31,35,37,43,46,56H,4-6,9,12-15,18,21-24,28,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,30-29-,31-26-,37-35-,46-43-/t56-/m0/s1 ChemAxon inchikey JKKJXOPBDBRBKU-MYMFMJOCSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 288.15 ChemAxon polarizability 114.01 ChemAxon rotatable_bond_count 49 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 603691 Specdb::MsMs 603692 Specdb::MsMs 603693 Specdb::MsMs 937966 Specdb::MsMs 937967 Specdb::MsMs 937968 Specdb::MsMs 2341428 Specdb::MsMs 2341429 Specdb::MsMs 2341430 Specdb::MsMs 2438656 Specdb::MsMs 2438657 Specdb::MsMs 2438658 Specdb::MsMs 2594404 Specdb::MsMs 2594405 Specdb::MsMs 2594406 Specdb::MsMs 2751151 Specdb::MsMs 2751152 Specdb::MsMs 2751153 Specdb::MsMs 2861374 Specdb::MsMs 2861375 Specdb::MsMs 2861376 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 24768258 53480548 FDB027651