1.0 2020-03-25 16:33:13 UTC 2020-05-11 19:24:31 UTC BMDB0097029 TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-docosahexaenoyl-2-arachidonoyl-3-docosahexaenoyl-glycerol Triacylglycerol Tracylglycerol(64:16) Tracylglycerol(22:6/20:4/22:6) TG(64:16) Triglyceride TG(22:6/20:4/22:6) TAG(22:6/20:4/22:6) TAG(64:16) 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) TAG(22:6n3/20:4n6/22:6n3) TAG(22:6W3/20:4W6/22:6W3) TG(22:6n3/20:4n6/22:6n3) TG(22:6W3/20:4W6/22:6W3) Tracylglycerol(22:6n3/20:4n6/22:6n3) Tracylglycerol(22:6W3/20:4W6/22:6W3) 3-[(4Z,7Z,10Z,13Z)-Docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid C67H98O6 999.515 998.736340876 3-[(4Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate 3-[(4Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OCC(COC(=O)CC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC InChI=1S/C67H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,33-34,36-37,40-45,49-54,64H,4-6,9,12-15,22-24,31-32,35,38-39,46-48,55-63H2,1-3H3/b10-7-,11-8-,19-16-,20-17?,21-18-,28-25-,29-26-,30-27-,36-33-,37-34?,43-40-,44-41-,45-42-,52-49-,53-50-,54-51- BIMRUUBGKLOKIW-FUOSNCEHSA-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 9.11 ALOGPS logs -7.81 ALOGPS logp 20.25 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 3-[(4Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 999.515 ChemAxon mono_mass 998.736340876 ChemAxon smiles [H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OCC(COC(=O)CC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC ChemAxon formula C67H98O6 ChemAxon inchi InChI=1S/C67H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,33-34,36-37,40-45,49-54,64H,4-6,9,12-15,22-24,31-32,35,38-39,46-48,55-63H2,1-3H3/b10-7-,11-8-,19-16-,20-17?,21-18-,28-25-,29-26-,30-27-,36-33-,37-34?,43-40-,44-41-,45-42-,52-49-,53-50-,54-51- ChemAxon inchikey BIMRUUBGKLOKIW-FUOSNCEHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 332.77 ChemAxon polarizability 123.84 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 2430475 Specdb::MsMs 2430476 Specdb::MsMs 2430477 Specdb::MsMs 2769164 Specdb::MsMs 2769165 Specdb::MsMs 2769166 Specdb::MsMs 2860249 Specdb::MsMs 2860250 Specdb::MsMs 2860251 Specdb::MsMs 2912720 Specdb::MsMs 2912721 Specdb::MsMs 2912722 Specdb::MsMs 3014153 Specdb::MsMs 3014154 Specdb::MsMs 3014155 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 FDB099086 74849500 53480600