1.0 2020-03-06 05:47:45 UTC 2020-04-22 17:22:27 UTC BMDB0077542 BMDB77542 TG(12:0/20:0/a-25:0)[rac] 1-dodecanoyl-2-eicosanoyl-3-anteisopentacosanoyl-glycerol Triacylglycerol TAG(12:0/20:0/a-25:0) TG(12:0/20:0/a-25:0) Triglyceride TG(12:0/20:0/a-25:0)[rac] TG(57:0) TAG(57:0) Tracylglycerol(57:0) 1-dodecanoyl-2-arachidonyl-3-anteisopentacosanoyl-glycerol Tracylglycerol(12:0/20:0/a-25:0) (2S)-3-(Dodecanoyloxy)-2-(icosanoyloxy)propyl 22-methyltetracosanoic acid C60H116O6 933.582 932.877191455 (2S)-3-(dodecanoyloxy)-2-(icosanoyloxy)propyl 22-methyltetracosanoate (2S)-3-(dodecanoyloxy)-2-(icosanoyloxy)propyl 22-methyltetracosanoate [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C60H116O6/c1-5-8-10-12-14-16-17-18-19-22-27-30-33-37-41-45-49-53-60(63)66-57(54-64-58(61)51-47-43-39-34-15-13-11-9-6-2)55-65-59(62)52-48-44-40-36-32-29-26-24-21-20-23-25-28-31-35-38-42-46-50-56(4)7-3/h56-57H,5-55H2,1-4H3/t56?,57-/m0/s1 XGHVOWVKPMYQSI-WAIPXTBSSA-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 10.63 ALOGPS logs -7.93 ALOGPS logp 22.77 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(dodecanoyloxy)-2-(icosanoyloxy)propyl 22-methyltetracosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-5-8-10-12-14-16-17-18-19-22-27-30-33-37-41-45-49-53-60(63)66-57(54-64-58(61)51-47-43-39-34-15-13-11-9-6-2)55-65-59(62)52-48-44-40-36-32-29-26-24-21-20-23-25-28-31-35-38-42-46-50-56(4)7-3/h56-57H,5-55H2,1-4H3/t56?,57-/m0/s1 ChemAxon inchikey XGHVOWVKPMYQSI-WAIPXTBSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.65 ChemAxon polarizability 128.08 ChemAxon rotatable_bond_count 58 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 207605 Specdb::MsMs 634909 Specdb::MsMs 634910 Specdb::MsMs 634911 Specdb::MsMs 2300331 Specdb::MsMs 2300332 Specdb::MsMs 2300333 Specdb::MsMs 2317946 Specdb::MsMs 2317947 Specdb::MsMs 2317948 Specdb::MsMs 2591437 Specdb::MsMs 2591438 Specdb::MsMs 2591439 Specdb::MsMs 2639038 Specdb::MsMs 2639039 Specdb::MsMs 2639040 Specdb::MsMs 2955711 Specdb::MsMs 2955712 Specdb::MsMs 2955713 FDB067938 74860135 131804324