1.0 2020-03-26 11:20:56 UTC 2020-04-22 20:12:16 UTC BMDB0108135 TG(22:2(13Z,16Z)/18:1(9Z)/18:3(9Z,12Z,15Z)) 1-(13Z,16Z-Docosadienoyl)-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol 1-Docosadienoyl-2-oleoyl-3-a-linolenoyl-glycerol TAG(22:2/18:1/18:3) TAG(58:6) TG(22:2/18:1/18:3) TG(58:6) Tracylglycerol(22:2/18:1/18:3) Tracylglycerol(58:6) Triacylglycerol Triglyceride TG(22:2(13Z,16Z)/18:1(9Z)/18:3(9Z,12Z,15Z)) C61H106O6 935.513 934.798941133 (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C61H106O6/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/h8,11,16-17,19-20,25-28,32-33,58H,4-7,9-10,12-15,18,21-24,29-31,34-57H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,32-26-,33-27-/t58-/m1/s1 MMHBWORAVDBTCA-ZOUQNJTLSA-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 10.79 ALOGPS logs -8.08 ALOGPS logp 21.2 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate ChemAxon average_mass 935.513 ChemAxon mono_mass 934.798941133 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C61H106O6 ChemAxon inchi InChI=1S/C61H106O6/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/h8,11,16-17,19-20,25-28,32-33,58H,4-7,9-10,12-15,18,21-24,29-31,34-57H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,32-26-,33-27-/t58-/m1/s1 ChemAxon inchikey MMHBWORAVDBTCA-ZOUQNJTLSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 294 ChemAxon polarizability 122.59 ChemAxon rotatable_bond_count 54 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 573172 Specdb::MsMs 573173 Specdb::MsMs 573174 Specdb::MsMs 925780 Specdb::MsMs 925781 Specdb::MsMs 925782 Specdb::MsMs 2265417 Specdb::MsMs 2265418 Specdb::MsMs 2265419 Specdb::MsMs 2544068 Specdb::MsMs 2544069 Specdb::MsMs 2544070 Specdb::MsMs 2756851 Specdb::MsMs 2756852 Specdb::MsMs 2756853 Specdb::MsMs 3022662 Specdb::MsMs 3022663 Specdb::MsMs 3022664 Specdb::MsMs 3076149 Specdb::MsMs 3076150 Specdb::MsMs 3076151 131765036