1.0 2020-03-25 16:31:06 UTC 2020-05-11 19:24:10 UTC BMDB0097004 TG(20:4(5Z,8Z,11Z,14Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-Arachidonoyl-2-palmitoyl-3-docosahexaenoyl-glycerol TAG(20:4/16:0/22:6) TAG(20:4n6/16:0/22:6n3) TAG(20:4W6/16:0/22:6W3) TAG(58:10) TG(20:4/16:0/22:6) TG(20:4n6/16:0/22:6n3) TG(20:4W6/16:0/22:6W3) TG(58:10) Tracylglycerol(20:4/16:0/22:6) Tracylglycerol(20:4n6/16:0/22:6n3) Tracylglycerol(20:4W6/16:0/22:6W3) Tracylglycerol(58:10) Triacylglycerol Triglyceride 1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-hexadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol TG(20:4(5Z,8Z,11Z,14Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C61H98O6 927.449 926.736340876 (2S)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]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/CCCCC)(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/C61H98O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-35-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30,32-33,36-37,39,41,44-45,48,58H,4-6,8-9,11-15,18,21-24,29,31,34-35,38,40,42-43,46-47,49-57H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,32-30-,36-33-,39-37-,44-41-,48-45-/t58-/m0/s1 CBUDQLFMHACUPV-QTKZUKRISA-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 10.25 ALOGPS logs -8.27 ALOGPS logp 19.75 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 927.449 ChemAxon mono_mass 926.736340876 ChemAxon smiles [H][C@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(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 C61H98O6 ChemAxon inchi InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-35-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30,32-33,36-37,39,41,44-45,48,58H,4-6,8-9,11-15,18,21-24,29,31,34-35,38,40,42-43,46-47,49-57H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,32-30-,36-33-,39-37-,44-41-,48-45-/t58-/m0/s1 ChemAxon inchikey CBUDQLFMHACUPV-QTKZUKRISA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 298.47 ChemAxon polarizability 116.75 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 662275 Specdb::MsMs 662276 Specdb::MsMs 662277 Specdb::MsMs 961519 Specdb::MsMs 961520 Specdb::MsMs 961521 Specdb::MsMs 2379537 Specdb::MsMs 2379538 Specdb::MsMs 2379539 Specdb::MsMs 2756671 Specdb::MsMs 2756672 Specdb::MsMs 2756673 Specdb::MsMs 2907873 Specdb::MsMs 2907874 Specdb::MsMs 2907875 Specdb::MsMs 2948688 Specdb::MsMs 2948689 Specdb::MsMs 2948690 Specdb::MsMs 3088228 Specdb::MsMs 3088229 Specdb::MsMs 3088230 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 24768274 53480563 FDB027671