1.0 2020-03-04 19:27:59 UTC 2020-04-22 16:20:52 UTC BMDB0067864 BMDB67864 TG(i-20:0/a-15:0/16:0) 1-isoeicosanoyl-2-anteisopentadecanoyl-3-palmitoyl-glycerol TG(i-20:0/a-15:0/16:0) TG(51:0) Tag(i-20:0/a-15:0/16:0) Tag(51:0) Triacylglycerol(i-20:0/a-15:0/16:0) Triacylglycerol(51:0) Triacylglycerol Triglyceride 1-isoeicosanoyl-2-anteisopentadecanoyl-3-hexadecanoyl-glycerol Tracylglycerol(51:0) Tracylglycerol(i-20:0/a-15:0/16:0) C54H104O6 849.42 848.783291069 (2R)-3-(hexadecanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate (2R)-3-(hexadecanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC InChI=1S/C54H104O6/c1-6-8-9-10-11-12-13-16-20-23-29-34-39-44-52(55)58-47-51(60-54(57)46-41-36-31-26-25-28-33-38-43-50(5)7-2)48-59-53(56)45-40-35-30-24-21-18-15-14-17-19-22-27-32-37-42-49(3)4/h49-51H,6-48H2,1-5H3/t50?,51-/m1/s1 HBYIUPHBDQVDME-HUWKAXHXSA-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 10.49 ALOGPS logs -7.90 ALOGPS logp 19.94 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(hexadecanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate ChemAxon average_mass 849.42 ChemAxon mono_mass 848.783291069 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC ChemAxon formula C54H104O6 ChemAxon inchi InChI=1S/C54H104O6/c1-6-8-9-10-11-12-13-16-20-23-29-34-39-44-52(55)58-47-51(60-54(57)46-41-36-31-26-25-28-33-38-43-50(5)7-2)48-59-53(56)45-40-35-30-24-21-18-15-14-17-19-22-27-32-37-42-49(3)4/h49-51H,6-48H2,1-5H3/t50?,51-/m1/s1 ChemAxon inchikey HBYIUPHBDQVDME-HUWKAXHXSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 254.99 ChemAxon polarizability 114.96 ChemAxon rotatable_bond_count 51 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 569044 Specdb::MsMs 569045 Specdb::MsMs 569046 Specdb::MsMs 924106 Specdb::MsMs 924107 Specdb::MsMs 924108 Specdb::MsMs 2323549 Specdb::MsMs 2323550 Specdb::MsMs 2323551 Specdb::MsMs 2563485 Specdb::MsMs 2563486 Specdb::MsMs 2563487 Specdb::MsMs 2615037 Specdb::MsMs 2615038 Specdb::MsMs 2615039 Specdb::MsMs 2667316 Specdb::MsMs 2667317 Specdb::MsMs 2667318 Specdb::MsMs 2778014 Specdb::MsMs 2778015 Specdb::MsMs 2778016 FDB036515 131772109