1.0 2020-03-26 11:35:00 UTC 2020-04-22 20:13:25 UTC BMDB0108317 TG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) 1-(13Z,16Z-Docosadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Docosadienoyl-2-docosahexaenoyl-3-eicsoatetraenoyl-glycerol TAG(22:2/22:6/20:4) TAG(64:12) TG(22:2/22:6/20:4) TG(64:12) Tracylglycerol(22:2/22:6/20:4) Tracylglycerol(64:12) Triacylglycerol Triglyceride TG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) C67H106O6 1007.579 1006.798941133 (2S)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,34,37-38,41,43,46,52,55,64H,4-7,10,13-15,22-24,31-33,35-36,39-40,42,44-45,47-51,53-54,56-63H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,41-38-,46-43-,55-52-/t64-/m1/s1 LPCVCUREAXBLGA-DIYVOSSLSA-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 10.16 ALOGPS logs -8.17 ALOGPS logp 21.69 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 1007.579 ChemAxon mono_mass 1006.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C67H106O6 ChemAxon inchi InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,34,37-38,41,43,46,52,55,64H,4-7,10,13-15,22-24,31-33,35-36,39-40,42,44-45,47-51,53-54,56-63H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,41-38-,46-43-,55-52-/t64-/m1/s1 ChemAxon inchikey LPCVCUREAXBLGA-DIYVOSSLSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 328.31 ChemAxon polarizability 127.27 ChemAxon rotatable_bond_count 54 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 581629 Specdb::MsMs 581630 Specdb::MsMs 581631 Specdb::MsMs 929134 Specdb::MsMs 929135 Specdb::MsMs 929136 Specdb::MsMs 2604515 Specdb::MsMs 2604516 Specdb::MsMs 2604517 Specdb::MsMs 2709740 Specdb::MsMs 2709741 Specdb::MsMs 2709742 Specdb::MsMs 2738101 Specdb::MsMs 2738102 Specdb::MsMs 2738103 Specdb::MsMs 2802226 Specdb::MsMs 2802227 Specdb::MsMs 2802228 Specdb::MsMs 2970753 Specdb::MsMs 2970754 Specdb::MsMs 2970755 131765198