1.0 2020-03-25 16:25:41 UTC 2020-05-11 19:23:17 UTC BMDB0096940 TG(18:1(11Z)/16:0/20:4(5Z,8Z,11Z,14Z)) 1-Vaccenoyl-2-palmitoyl-3-arachidonoyl-glycerol TAG(18:1/16:0/20:4) TAG(18:1n7/16:0/20:4n6) TAG(18:1W7/16:0/20:4W6) TAG(54:5) TG(18:1/16:0/20:4) TG(18:1n7/16:0/20:4n6) TG(18:1W7/16:0/20:4W6) TG(54:5) Tracylglycerol(18:1/16:0/20:4) Tracylglycerol(18:1n7/16:0/20:4n6) Tracylglycerol(18:1W7/16:0/20:4W6) Tracylglycerol(54:5) Triacylglycerol Triglyceride 1-(11Z-Octadecenoyl)-2-hexadecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol TG(18:1(11Z)/16:0/20:4(5Z,8Z,11Z,14Z)) C57H100O6 881.421 880.75199094 (2S)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (2S)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19-20,23,25,27,30,33,38,41,54H,4-15,17-18,21-22,24,26,28-29,31-32,34-37,39-40,42-53H2,1-3H3/b19-16-,23-20-,27-25-,33-30-,41-38-/t54-/m0/s1 MZKZFZRBZNYKEI-OJPGLQQHSA-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 10.81 ALOGPS logs -8.17 ALOGPS logp 19.78 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate ChemAxon average_mass 881.421 ChemAxon mono_mass 880.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C57H100O6 ChemAxon inchi InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19-20,23,25,27,30,33,38,41,54H,4-15,17-18,21-22,24,26,28-29,31-32,34-37,39-40,42-53H2,1-3H3/b19-16-,23-20-,27-25-,33-30-,41-38-/t54-/m0/s1 ChemAxon inchikey MZKZFZRBZNYKEI-OJPGLQQHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 274.48 ChemAxon polarizability 115.03 ChemAxon rotatable_bond_count 51 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 679762 Specdb::MsMs 679763 Specdb::MsMs 679764 Specdb::MsMs 968503 Specdb::MsMs 968504 Specdb::MsMs 968505 Specdb::MsMs 2353708 Specdb::MsMs 2353709 Specdb::MsMs 2353710 Specdb::MsMs 2580948 Specdb::MsMs 2580949 Specdb::MsMs 2580950 Specdb::MsMs 2584880 Specdb::MsMs 2584881 Specdb::MsMs 2584882 Specdb::MsMs 2787295 Specdb::MsMs 2787296 Specdb::MsMs 2787297 Specdb::MsMs 2820789 Specdb::MsMs 2820790 Specdb::MsMs 2820791 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 24768215 53480505 FDB027592