1.0 2020-03-25 16:24:04 UTC 2020-05-11 19:23:01 UTC BMDB0096921 TG(16:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) Triacylglycerol Tracylglycerol(16:0/16:0/22:6) TAG(54:6) Triglyceride TAG(16:0/16:0/22:6) TG(54:6) TG(16:0/16:0/22:6) TG(16:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) Tracylglycerol(54:6) 1-hexadecanoyl-2-hexadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol 1-palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol TAG(16:0/16:0/22:6n3) TAG(16:0/16:0/22:6W3) TG(16:0/16:0/22:6n3) TG(16:0/16:0/22:6W3) Tracylglycerol(16:0/16:0/22:6n3) Tracylglycerol(16:0/16:0/22:6W3) (2S)-2,3-Bis(hexadecanoyloxy)propyl (4Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid C57H98O6 879.405 878.736340876 (2S)-2,3-bis(hexadecanoyloxy)propyl (4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-2,3-bis(hexadecanoyloxy)propyl (4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoate [H]C(CC)=C([H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,20-24,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,26-25+,29-28-,35-33-,44-41-/t54-/m0/s1 GNADFLWMYUNMMR-SBSJFPCCSA-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 10.76 ALOGPS logs -8.03 ALOGPS logp 19.42 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(hexadecanoyloxy)propyl (4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 879.405 ChemAxon mono_mass 878.736340876 ChemAxon smiles [H]C(CC)=C([H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,20-24,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,26-25+,29-28-,35-33-,44-41-/t54-/m0/s1 ChemAxon inchikey GNADFLWMYUNMMR-SBSJFPCCSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 275.6 ChemAxon polarizability 113.53 ChemAxon rotatable_bond_count 50 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 2558856 Specdb::MsMs 2558857 Specdb::MsMs 2558858 Specdb::MsMs 2771621 Specdb::MsMs 2771622 Specdb::MsMs 2771623 Specdb::MsMs 2776994 Specdb::MsMs 2776995 Specdb::MsMs 2776996 Specdb::MsMs 2901963 Specdb::MsMs 2901964 Specdb::MsMs 2901965 Specdb::MsMs 2989733 Specdb::MsMs 2989734 Specdb::MsMs 2989735 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 FDB098978 74854275 9544489