1.0 2020-03-26 11:19:07 UTC 2020-04-22 20:12:07 UTC BMDB0108112 TG(22:2(13Z,16Z)/16:1(9Z)/22:2(13Z,16Z)) TAG(60:5) Triacylglycerol TG(60:5) Tracylglycerol(60:5) Tracylglycerol(22:2/16:1/22:2) Triglyceride 1-Docosadienoyl-2-palmitoleoyl-3-docosadienoyl-glycerol TG(22:2/16:1/22:2) 1-(13Z,16Z-Docosadienoyl)-2-(9Z-hexadecenoyl)-3-(13Z,16Z-docosadienoyl)-glycerol TAG(22:2/16:1/22:2) TG(22:2(13Z,16Z)/16:1(9Z)/22:2(13Z,16Z)) C63H112O6 965.5598 964.845891316 3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate 3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate [H]C(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,60H,4-15,18,22-23,29-59H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26- ABQOBDXXEGCQPI-BDMHOKOOSA-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 -8.23 ALOGPS logp 22.45 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate ChemAxon average_mass 965.5598 ChemAxon mono_mass 964.845891316 ChemAxon smiles [H]C(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C63H112O6 ChemAxon inchi InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,60H,4-15,18,22-23,29-59H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26- ChemAxon inchikey ABQOBDXXEGCQPI-BDMHOKOOSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 302.09 ChemAxon polarizability 127.31 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 635389 Specdb::MsMs 635390 Specdb::MsMs 635391 Specdb::MsMs 2279896 Specdb::MsMs 2279897 Specdb::MsMs 2279898 Specdb::MsMs 2509099 Specdb::MsMs 2509100 Specdb::MsMs 2509101 Specdb::MsMs 2831317 Specdb::MsMs 2831318 Specdb::MsMs 2831319 Specdb::MsMs 2873624 Specdb::MsMs 2873625 Specdb::MsMs 2873626 Specdb::MsMs 3089311 Specdb::MsMs 3089312 Specdb::MsMs 3089313 131765013