1.0 2020-03-26 11:23:32 UTC 2020-04-22 20:12:29 UTC BMDB0108169 TG(22:2(13Z,16Z)/22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 1-(13Z,16Z-Docosadienoyl)-2-(13Z-docosenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerol 1-Docosadienoyl-2-erucoyl-3-docosapentaenoyl-glycerol TAG(22:2/22:1/22:5) TAG(66:8) TG(22:2/22:1/22:5) TG(66:8) Tracylglycerol(22:2/22:1/22:5) Tracylglycerol(66:8) Triacylglycerol Triglyceride TG(22:2(13Z,16Z)/22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)) C69H118O6 1043.697 1042.89284152 (2S)-2-[(13Z)-docos-13-enoyloxy]-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (2S)-2-[(13Z)-docos-13-enoyloxy]-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C69H118O6/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/h7,10,16-17,19-20,25-30,34,37,43,46,66H,4-6,8-9,11-15,18,21-24,31-33,35-36,38-42,44-45,47-65H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-,37-34-,46-43-/t66-/m1/s1 SIOXBMOYCINYOO-AEEPFXBQSA-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 10.86 ALOGPS logs -8.12 ALOGPS logp 24.03 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(13Z)-docos-13-enoyloxy]-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate ChemAxon average_mass 1043.697 ChemAxon mono_mass 1042.89284152 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C69H118O6 ChemAxon inchi InChI=1S/C69H118O6/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/h7,10,16-17,19-20,25-30,34,37,43,46,66H,4-6,8-9,11-15,18,21-24,31-33,35-36,38-42,44-45,47-65H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-,37-34-,46-43-/t66-/m1/s1 ChemAxon inchikey SIOXBMOYCINYOO-AEEPFXBQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 333.04 ChemAxon polarizability 136.56 ChemAxon rotatable_bond_count 60 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 333520 Specdb::MsMs 333521 Specdb::MsMs 333522 Specdb::MsMs 891538 Specdb::MsMs 891539 Specdb::MsMs 891540 Specdb::MsMs 2521576 Specdb::MsMs 2521577 Specdb::MsMs 2521578 Specdb::MsMs 2703701 Specdb::MsMs 2703702 Specdb::MsMs 2703703 Specdb::MsMs 2810540 Specdb::MsMs 2810541 Specdb::MsMs 2810542 Specdb::MsMs 2836728 Specdb::MsMs 2836729 Specdb::MsMs 2836730 Specdb::MsMs 2895038 Specdb::MsMs 2895039 Specdb::MsMs 2895040 131765066