1.0 2020-03-26 11:27:32 UTC 2020-04-22 20:12:48 UTC BMDB0108221 TG(22:2(13Z,16Z)/20:3n6/O-18:0) 1-(13Z,16Z-Docosadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-octadecanyl-glycerol 1-Docosadienoyl-2-homo-g-linolenoyl-3-stearyl-glycerol TAG(22:2/20:3/18:0) TAG(22:2/20:3n6/18:0) TAG(22:2/20:3W6/18:0) TAG(60:5) TG(22:2/20:3/18:0) TG(22:2/20:3n6/18:0) TG(22:2/20:3W6/18:0) TG(60:5) Tracylglycerol(22:2/20:3/18:0) Tracylglycerol(22:2/20:3n6/18:0) Tracylglycerol(22:2/20:3W6/18:0) Tracylglycerol(60:5) Triacylglycerol Triglyceride TG(22:2(13Z,16Z)/20:3n6/o-18:0) (2R)-2-[(8Z,11Z,14Z)-Icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoic acid C63H114O5 951.6 950.866626771 (2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate (2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,36,39,61H,4-15,18,21-24,27,30-35,37-38,40-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,39-36-/t61-/m1/s1 XPHRYTCVIDCWOL-WWLFGQKNSA-N belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Alkyldiacylglycerols Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Fatty acid esters Glycerol ethers Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alkyldiacylglycerol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds logp 11.07 ALOGPS logs -8.28 ALOGPS logp 22.83 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate ChemAxon average_mass 951.6 ChemAxon mono_mass 950.866626771 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C63H114O5 ChemAxon inchi InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,36,39,61H,4-15,18,21-24,27,30-35,37-38,40-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,39-36-/t61-/m1/s1 ChemAxon inchikey XPHRYTCVIDCWOL-WWLFGQKNSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 302.33 ChemAxon polarizability 128.13 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 304699 Specdb::MsMs 304700 Specdb::MsMs 304701 Specdb::MsMs 347971 Specdb::MsMs 347972 Specdb::MsMs 347973 Specdb::MsMs 2425468 Specdb::MsMs 2425469 Specdb::MsMs 2425470 Specdb::MsMs 2510692 Specdb::MsMs 2510693 Specdb::MsMs 2510694 131765114