1.0 2020-03-26 03:48:02 UTC 2020-04-22 19:37:04 UTC BMDB0102594 TG(16:1(9Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-(9Z-Hexadecenoyl)-2-hexadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol 1-Palmitoleoyl-2-palmitoyl-3-docosahexaenoyl-glycerol TAG(16:1/16:0/22:6) TAG(54:7) TG(16:1/16:0/22:6) TG(54:7) Tracylglycerol(16:1/16:0/22:6) Tracylglycerol(54:7) Triacylglycerol Triglyceride TG(16:1(9Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C57H96O6 877.389 876.720690811 (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(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/C57H96O6/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/h7,10,16,19-20,23,25-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,21-22,24,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,23-20-,26-25-,29-28-,35-33-,44-41-/t54-/m0/s1 ZKEPTLDIEQOARR-JMORQSHSSA-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 10.63 ALOGPS logs -8.18 ALOGPS logp 19.06 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 877.389 ChemAxon mono_mass 876.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(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 C57H96O6 ChemAxon inchi InChI=1S/C57H96O6/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/h7,10,16,19-20,23,25-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,21-22,24,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,23-20-,26-25-,29-28-,35-33-,44-41-/t54-/m0/s1 ChemAxon inchikey ZKEPTLDIEQOARR-JMORQSHSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 276.71 ChemAxon polarizability 112.17 ChemAxon rotatable_bond_count 49 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 606763 Specdb::MsMs 606764 Specdb::MsMs 606765 Specdb::MsMs 939226 Specdb::MsMs 939227 Specdb::MsMs 939228 Specdb::MsMs 2282005 Specdb::MsMs 2282006 Specdb::MsMs 2282007 Specdb::MsMs 2370920 Specdb::MsMs 2370921 Specdb::MsMs 2370922 Specdb::MsMs 2906136 Specdb::MsMs 2906137 Specdb::MsMs 2906138 Specdb::MsMs 3020205 Specdb::MsMs 3020206 Specdb::MsMs 3020207 Specdb::MsMs 3084079 Specdb::MsMs 3084080 Specdb::MsMs 3084081 131759311