1.0 2020-03-07 14:50:52 UTC 2020-04-22 18:43:27 UTC BMDB0090368 BMDB90368 TG(18:0/19:0/i-20:0) 1-octadecanoyl-2-nonadecanoyl-3-isoeicosanoyl-glycerol Triacylglycerol TAG(18:0/19:0/i-20:0) Triglyceride TG(57:0) TG(18:0/19:0/i-20:0) Tracylglycerol(18:0/19:0/i-20:0) TAG(57:0) Tracylglycerol(57:0) 1-stearoyl-2-nonadecanoyl-3-isoeicosanoyl-glycerol (2S)-2-(Nonadecanoyloxy)-3-(octadecanoyloxy)propyl 18-methylnonadecanoic acid C60H116O6 933.582 932.877191455 (2S)-2-(nonadecanoyloxy)-3-(octadecanoyloxy)propyl 18-methylnonadecanoate (2S)-2-(nonadecanoyloxy)-3-(octadecanoyloxy)propyl 18-methylnonadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-21-23-29-33-37-41-45-49-53-60(63)66-57(54-64-58(61)51-47-43-39-35-31-27-22-20-18-16-14-12-10-8-6-2)55-65-59(62)52-48-44-40-36-32-28-25-24-26-30-34-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m0/s1 HYCHLNIAEGSDRD-SMWREMLRSA-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 10.58 ALOGPS logs -7.92 ALOGPS logp 22.77 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(nonadecanoyloxy)-3-(octadecanoyloxy)propyl 18-methylnonadecanoate ChemAxon average_mass 933.582 ChemAxon mono_mass 932.877191455 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC ChemAxon formula C60H116O6 ChemAxon inchi InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-21-23-29-33-37-41-45-49-53-60(63)66-57(54-64-58(61)51-47-43-39-35-31-27-22-20-18-16-14-12-10-8-6-2)55-65-59(62)52-48-44-40-36-32-28-25-24-26-30-34-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m0/s1 ChemAxon inchikey HYCHLNIAEGSDRD-SMWREMLRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 282.65 ChemAxon polarizability 128.21 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::MsMs 668806 Specdb::MsMs 668807 Specdb::MsMs 668808 Specdb::MsMs 2451169 Specdb::MsMs 2451170 Specdb::MsMs 2451171 Specdb::MsMs 2487453 Specdb::MsMs 2487454 Specdb::MsMs 2487455 Specdb::MsMs 2663206 Specdb::MsMs 2663207 Specdb::MsMs 2663208 Specdb::MsMs 3067223 Specdb::MsMs 3067224 Specdb::MsMs 3067225 Specdb::MsMs 3104855 Specdb::MsMs 3104856 Specdb::MsMs 3104857 FDB080807 74872869 131817066