1.0 2020-03-07 10:10:06 UTC 2020-04-22 18:16:51 UTC BMDB0086149 BMDB86149 TG(16:0/i-20:0/a-21:0)[rac] 1-hexadecanoyl-2-isoeicosanoyl-3-anteisoheneicosanoyl-glycerol TG(16:0/i-20:0/a-21:0) Tracylglycerol(16:0/i-20:0/a-21:0) Triacylglycerol TAG(16:0/i-20:0/a-21:0) Triglyceride TG(16:0/i-20:0/a-21:0)[rac] 1-palmitoyl-2-isoeicosanoyl-3-anteisoheneicosanoyl-glycerol TG(57:0) TAG(57:0) Tracylglycerol(57:0) (2S)-3-(Hexadecanoyloxy)-2-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoic acid C60H116O6 933.582 932.877191455 (2S)-3-(hexadecanoyloxy)-2-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate (2S)-3-(hexadecanoyloxy)-2-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C InChI=1S/C60H116O6/c1-6-8-9-10-11-12-13-18-25-30-35-40-45-50-58(61)64-53-57(66-60(63)52-47-42-37-32-27-22-16-14-19-23-28-33-38-43-48-55(3)4)54-65-59(62)51-46-41-36-31-26-21-17-15-20-24-29-34-39-44-49-56(5)7-2/h55-57H,6-54H2,1-5H3/t56?,57-/m0/s1 TXQMXNUINALIIE-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 10.55 ALOGPS logs -7.93 ALOGPS logp 22.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(hexadecanoyloxy)-2-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-6-8-9-10-11-12-13-18-25-30-35-40-45-50-58(61)64-53-57(66-60(63)52-47-42-37-32-27-22-16-14-19-23-28-33-38-43-48-55(3)4)54-65-59(62)51-46-41-36-31-26-21-17-15-20-24-29-34-39-44-49-56(5)7-2/h55-57H,6-54H2,1-5H3/t56?,57-/m0/s1 ChemAxon inchikey TXQMXNUINALIIE-WAIPXTBSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.59 ChemAxon polarizability 127.73 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::CMs 214309 Specdb::MsMs 659782 Specdb::MsMs 659783 Specdb::MsMs 659784 Specdb::MsMs 2492876 Specdb::MsMs 2492877 Specdb::MsMs 2492878 Specdb::MsMs 2727466 Specdb::MsMs 2727467 Specdb::MsMs 2727468 Specdb::MsMs 2807012 Specdb::MsMs 2807013 Specdb::MsMs 2807014 Specdb::MsMs 2978492 Specdb::MsMs 2978493 Specdb::MsMs 2978494 Specdb::MsMs 3051308 Specdb::MsMs 3051309 Specdb::MsMs 3051310 FDB076590 74868694 131812898