1.0 2020-03-26 09:31:02 UTC 2020-04-22 20:03:11 UTC BMDB0106703 TG(18:3(6Z,9Z,12Z)/18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(11Z-octadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol 1-g-Linolenoyl-2-vaccenoyl-3-docosahexaenoyl-glycerol TAG(18:3/18:1/22:6) TAG(58:10) TG(18:3/18:1/22:6) TG(58:10) Tracylglycerol(18:3/18:1/22:6) Tracylglycerol(58:10) Triacylglycerol Triglyceride TG(18:3(6Z,9Z,12Z)/18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C61H98O6 927.449 926.736340876 (2S)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2S)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCC InChI=1S/C61H98O6/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/h7,10,16-17,19-21,24-26,28,30-32,36,38-39,41,45,48,58H,4-6,8-9,11-15,18,22-23,27,29,33-35,37,40,42-44,46-47,49-57H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,31-30-,32-26-,39-36-,41-38-,48-45-/t58-/m0/s1 AORWRLVHMYMCGB-PJEFEXAJSA-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 10.20 ALOGPS logs -8.26 ALOGPS logp 19.75 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 927.449 ChemAxon mono_mass 926.736340876 ChemAxon smiles [H][C@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCC ChemAxon formula C61H98O6 ChemAxon inchi InChI=1S/C61H98O6/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/h7,10,16-17,19-21,24-26,28,30-32,36,38-39,41,45,48,58H,4-6,8-9,11-15,18,22-23,27,29,33-35,37,40,42-44,46-47,49-57H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,31-30-,32-26-,39-36-,41-38-,48-45-/t58-/m0/s1 ChemAxon inchikey AORWRLVHMYMCGB-PJEFEXAJSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 298.47 ChemAxon polarizability 116.1 ChemAxon rotatable_bond_count 50 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 623944 Specdb::MsMs 623945 Specdb::MsMs 623946 Specdb::MsMs 946213 Specdb::MsMs 946214 Specdb::MsMs 946215 Specdb::MsMs 2621408 Specdb::MsMs 2621409 Specdb::MsMs 2621410 Specdb::MsMs 2628266 Specdb::MsMs 2628267 Specdb::MsMs 2628268 Specdb::MsMs 2672852 Specdb::MsMs 2672853 Specdb::MsMs 2672854 Specdb::MsMs 2726522 Specdb::MsMs 2726523 Specdb::MsMs 2726524 Specdb::MsMs 3032795 Specdb::MsMs 3032796 Specdb::MsMs 3032797 131763634