1.0 2020-03-26 08:04:15 UTC 2020-04-22 19:55:48 UTC BMDB0105550 TG(22:1(13Z)/22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)) 1-(13Z-Docosenoyl)-2-(13Z,16Z-docosadienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol 1-Erucoyl-2-docosadienoyl-3-stearidonoyl-glycerol TAG(22:1/22:2/18:4) TAG(62:7) TG(22:1/22:2/18:4) TG(62:7) Tracylglycerol(22:1/22:2/18:4) Tracylglycerol(62:7) Triacylglycerol Triglyceride TG(22:1(13Z)/22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)) C65H112O6 989.605 988.845891326 (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-29,36,42,45,62H,4-8,10-11,13-16,19,22-24,30-35,37-41,43-44,46-61H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,36-27-,45-42-/t62-/m1/s1 NDXGLLOUBMSPFH-ISKODLPBSA-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 10.84 ALOGPS logs -8.11 ALOGPS logp 22.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate ChemAxon average_mass 989.605 ChemAxon mono_mass 988.845891326 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C65H112O6 ChemAxon inchi InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-29,36,42,45,62H,4-8,10-11,13-16,19,22-24,30-35,37-41,43-44,46-61H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,36-27-,45-42-/t62-/m1/s1 ChemAxon inchikey NDXGLLOUBMSPFH-ISKODLPBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 313.52 ChemAxon polarizability 129.28 ChemAxon rotatable_bond_count 57 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 681799 Specdb::MsMs 681800 Specdb::MsMs 681801 Specdb::MsMs 969286 Specdb::MsMs 969287 Specdb::MsMs 969288 Specdb::MsMs 2497172 Specdb::MsMs 2497173 Specdb::MsMs 2497174 Specdb::MsMs 2817297 Specdb::MsMs 2817298 Specdb::MsMs 2817299 Specdb::MsMs 2931168 Specdb::MsMs 2931169 Specdb::MsMs 2931170 Specdb::MsMs 3056282 Specdb::MsMs 3056283 Specdb::MsMs 3056284 Specdb::MsMs 3110663 Specdb::MsMs 3110664 Specdb::MsMs 3110665 131762459