1.0 2020-03-26 08:14:32 UTC 2020-04-22 19:56:39 UTC BMDB0105685 TG(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 1-(13Z-Docosenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerol 1-Erucoyl-2-docosahexaenoyl-3-docosapentaenoyl-glycerol TAG(22:1/22:6/22:5) TAG(66:12) TG(22:1/22:6/22:5) TG(66:12) Tracylglycerol(22:1/22:6/22:5) Tracylglycerol(66:12) Triacylglycerol Triglyceride TG(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)) C69H110O6 1035.633 1034.830241262 (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCC\C=C/C\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/C69H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,34,36-37,39,43,45-46,48,54,57,66H,4-6,8,11,13-15,17,20,22-24,31-33,35,38,40-42,44,47,49-53,55-56,58-65H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45-,57-54-/t66-/m1/s1 PEVACKITNNAMDX-HZSQCGDHSA-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 10.35 ALOGPS logs -8.27 ALOGPS logp 22.58 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 1035.633 ChemAxon mono_mass 1034.830241262 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCC\C=C/C\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 C69H110O6 ChemAxon inchi InChI=1S/C69H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,34,36-37,39,43,45-46,48,54,57,66H,4-6,8,11,13-15,17,20,22-24,31-33,35,38,40-42,44,47,49-53,55-56,58-65H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45-,57-54-/t66-/m1/s1 ChemAxon inchikey PEVACKITNNAMDX-HZSQCGDHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 337.51 ChemAxon polarizability 131.64 ChemAxon rotatable_bond_count 56 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 632377 Specdb::MsMs 632378 Specdb::MsMs 632379 Specdb::MsMs 949684 Specdb::MsMs 949685 Specdb::MsMs 949686 Specdb::MsMs 2427709 Specdb::MsMs 2427710 Specdb::MsMs 2427711 Specdb::MsMs 2487156 Specdb::MsMs 2487157 Specdb::MsMs 2487158 Specdb::MsMs 2723531 Specdb::MsMs 2723532 Specdb::MsMs 2723533 Specdb::MsMs 2848955 Specdb::MsMs 2848956 Specdb::MsMs 2848957 Specdb::MsMs 2954562 Specdb::MsMs 2954563 Specdb::MsMs 2954564 131762590