1.0 2020-03-25 16:33:08 UTC 2020-05-11 19:24:30 UTC BMDB0097028 TG(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-Docosapentaenoyl-2-docosapentaenoyl-3-docosahexaenoyl-glycerol TAG(22:5/22:5/22:6) TAG(22:5n3/22:5n3/22:6n3) TAG(22:5W3/22:5W3/22:6W3) TAG(66:16) TG(22:5/22:5/22:6) TG(22:5n3/22:5n3/22:6n3) TG(22:5W3/22:5W3/22:6W3) TG(66:16) Tracylglycerol(22:5/22:5/22:6) Tracylglycerol(22:5n3/22:5n3/22:6n3) Tracylglycerol(22:5W3/22:5W3/22:6W3) Tracylglycerol(66:16) Triacylglycerol Triglyceride 1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol TG(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C69H102O6 1027.569 1026.767641004 (2S)-2,3-bis[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-2,3-bis[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C69H102O6/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/h7-12,16-21,25-30,34-39,43-48,52,55,66H,4-6,13-15,22-24,31-33,40-42,49-51,53-54,56-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-/t66-/m1/s1 APPYMGGLGQJFTD-NCIZJJLTSA-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 9.21 ALOGPS logs -7.92 ALOGPS logp 21.14 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 1027.569 ChemAxon mono_mass 1026.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C69H102O6 ChemAxon inchi InChI=1S/C69H102O6/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/h7-12,16-21,25-30,34-39,43-48,52,55,66H,4-6,13-15,22-24,31-33,40-42,49-51,53-54,56-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-/t66-/m1/s1 ChemAxon inchikey APPYMGGLGQJFTD-NCIZJJLTSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 341.97 ChemAxon polarizability 125.82 ChemAxon rotatable_bond_count 52 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 607432 Specdb::MsMs 607433 Specdb::MsMs 607434 Specdb::MsMs 2572862 Specdb::MsMs 2572863 Specdb::MsMs 2572864 Specdb::MsMs 2659468 Specdb::MsMs 2659469 Specdb::MsMs 2659470 Specdb::MsMs 2785414 Specdb::MsMs 2785415 Specdb::MsMs 2785416 Specdb::MsMs 2843124 Specdb::MsMs 2843125 Specdb::MsMs 2843126 Specdb::MsMs 2865699 Specdb::MsMs 2865700 Specdb::MsMs 2865701 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 7825517 9546567 FDB027705