1.0 2016-10-03 18:08:15 UTC 2020-05-11 19:26:08 UTC BMDB0010512 BMDB10512 TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3] 1-a-Linolenoyl-2-a-linolenoyl-3-docosahexaenoyl-glycerol 1-alpha-Linolenoyl-2-alpha-linolenoyl-3-docosahexaenoyl-glycerol TAG(18:3/18:3/22:6) TAG(18:3n3/18:3n3/22:6n3) TAG(18:3W3/18:3W3/22:6W3) TAG(58:12) TG(18:3/18:3/22:6) TG(18:3n3/18:3n3/22:6n3) TG(18:3W3/18:3W3/22:6W3) TG(58:12) Tracylglycerol(18:3/18:3/22:6) Tracylglycerol(18:3n3/18:3n3/22:6n3) Tracylglycerol(18:3W3/18:3W3/22:6W3) Tracylglycerol(58:12) Triacylglycerol Triglyceride C61H94O6 923.3955 922.70504074 (2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@@](COC(=O)CCCCCCC\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)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-33,36,39,45,48,58H,4-6,13-15,22-24,29,34-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,48-45-/t58-/m1/s1 LYZUIZCXALADNB-MIPFLWRGSA-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 Triacylglycerols Solid logp 9.43 ALOGPS logs -8.04 ALOGPS logp 19.03 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 923.3955 ChemAxon mono_mass 922.70504074 ChemAxon smiles [H][C@@](COC(=O)CCCCCCC\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)CCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C61H94O6 ChemAxon inchi InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-33,36,39,45,48,58H,4-6,13-15,22-24,29,34-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,48-45-/t58-/m1/s1 ChemAxon inchikey LYZUIZCXALADNB-MIPFLWRGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 300.7 ChemAxon polarizability 113.77 ChemAxon rotatable_bond_count 48 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 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 9545656