1.0 2020-03-25 20:22:24 UTC 2020-04-22 19:12:25 UTC BMDB0098698 TG(16:0/16:1(9Z)/22:2(13Z,16Z)) 1-Hexadecanoyl-2-(9Z-hexadecenoyl)-3-(13Z,16Z-docosadienoyl)-glycerol 1-Palmitoyl-2-palmitoleoyl-3-docosadienoyl-glycerol TAG(16:0/16:1/22:2) TAG(54:3) TG(16:0/16:1/22:2) TG(54:3) Tracylglycerol(16:0/16:1/22:2) Tracylglycerol(54:3) Triacylglycerol Triglyceride TG(16:0/16:1(9Z)/22:2(13Z,16Z)) C57H104O6 885.453 884.783291069 (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19,21,24-26,54H,4-15,17-18,20,22-23,27-53H2,1-3H3/b19-16-,24-21-,26-25-/t54-/m0/s1 GLPSWGYMFAIAQL-GAAFYMMSSA-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 10.82 ALOGPS logs -8.15 ALOGPS logp 20.51 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate ChemAxon average_mass 885.453 ChemAxon mono_mass 884.783291069 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C57H104O6 ChemAxon inchi InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19,21,24-26,54H,4-15,17-18,20,22-23,27-53H2,1-3H3/b19-16-,24-21-,26-25-/t54-/m0/s1 ChemAxon inchikey GLPSWGYMFAIAQL-GAAFYMMSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 272.25 ChemAxon polarizability 117.35 ChemAxon rotatable_bond_count 53 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::CMs 244400 Specdb::MsMs 668434 Specdb::MsMs 668435 Specdb::MsMs 668436 Specdb::MsMs 963943 Specdb::MsMs 963944 Specdb::MsMs 963945 Specdb::MsMs 2425729 Specdb::MsMs 2425730 Specdb::MsMs 2425731 Specdb::MsMs 2431966 Specdb::MsMs 2431967 Specdb::MsMs 2431968 Specdb::MsMs 2834718 Specdb::MsMs 2834719 Specdb::MsMs 2834720 Specdb::MsMs 2847290 Specdb::MsMs 2847291 Specdb::MsMs 2847292 Specdb::MsMs 2870708 Specdb::MsMs 2870709 Specdb::MsMs 2870710 131755150