1.0 2020-03-26 01:14:20 UTC 2020-04-22 19:27:49 UTC BMDB0101135 TG(22:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)) 1-Behenoyl-2-docosapentaenoyl-3-adrenoyl-glycerol 1-Docosanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol TAG(22:0/22:5/22:4) TAG(66:9) TG(22:0/22:5/22:4) TG(66:9) Tracylglycerol(22:0/22:5/22:4) Tracylglycerol(66:9) Triacylglycerol Triglyceride TG(22:0/22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)) C69H116O6 1041.681 1040.877191455 (2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C69H116O6/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/h9,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,66H,4-8,10-11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-65H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45-/t66-/m1/s1 IZKZRKDMHQPTTL-DOPDIVKESA-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 10.83 ALOGPS logs -8.27 ALOGPS logp 23.67 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate ChemAxon average_mass 1041.681 ChemAxon mono_mass 1040.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C69H116O6 ChemAxon inchi InChI=1S/C69H116O6/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/h9,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,66H,4-8,10-11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-65H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45-/t66-/m1/s1 ChemAxon inchikey IZKZRKDMHQPTTL-DOPDIVKESA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 334.16 ChemAxon polarizability 136.18 ChemAxon rotatable_bond_count 59 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 581914 Specdb::MsMs 581915 Specdb::MsMs 581916 Specdb::MsMs 929257 Specdb::MsMs 929258 Specdb::MsMs 929259 Specdb::MsMs 2290371 Specdb::MsMs 2290372 Specdb::MsMs 2290373 Specdb::MsMs 2644365 Specdb::MsMs 2644366 Specdb::MsMs 2644367 Specdb::MsMs 2660830 Specdb::MsMs 2660831 Specdb::MsMs 2660832 Specdb::MsMs 2917217 Specdb::MsMs 2917218 Specdb::MsMs 2917219 Specdb::MsMs 3073104 Specdb::MsMs 3073105 Specdb::MsMs 3073106 131757791