1.0 2020-03-06 04:34:23 UTC 2020-04-22 17:15:18 UTC BMDB0076414 BMDB76414 TG(i-12:0/i-12:0/i-20:0) 1-Isododecanoyl-2-isododecanoyl-3-isoeicosanoyl-glycerol TAG(i-12:0/i-12:0/i-20:0) Tracylglycerol(44:0) Triacylglycerol Triglyceride TG(44:0) TAG(44:0) Tracylglycerol(i-12:0/i-12:0/i-20:0) (2R)-2,3-Bis[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoic acid TG(i-12:0/i-12:0/i-20:0) C47H90O6 751.231 750.673740618 (2R)-2,3-bis[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate (2R)-2,3-bis[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C InChI=1S/C47H90O6/c1-41(2)33-27-21-15-13-11-9-7-8-10-12-14-16-24-30-36-45(48)51-39-44(53-47(50)38-32-26-20-18-23-29-35-43(5)6)40-52-46(49)37-31-25-19-17-22-28-34-42(3)4/h41-44H,7-40H2,1-6H3/t44-/m1/s1 PEJDHYFHYARKNE-USYZEHPZSA-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 9.86 ALOGPS logs -7.86 ALOGPS logp 16.67 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2,3-bis[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate ChemAxon average_mass 751.231 ChemAxon mono_mass 750.673740618 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C ChemAxon formula C47H90O6 ChemAxon inchi InChI=1S/C47H90O6/c1-41(2)33-27-21-15-13-11-9-7-8-10-12-14-16-24-30-36-45(48)51-39-44(53-47(50)38-32-26-20-18-23-29-35-43(5)6)40-52-46(49)37-31-25-19-17-22-28-34-42(3)4/h41-44H,7-40H2,1-6H3/t44-/m1/s1 ChemAxon inchikey PEJDHYFHYARKNE-USYZEHPZSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 222.73 ChemAxon polarizability 100.02 ChemAxon rotatable_bond_count 43 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 681250 Specdb::MsMs 681251 Specdb::MsMs 681252 Specdb::MsMs 2406749 Specdb::MsMs 2406750 Specdb::MsMs 2406751 Specdb::MsMs 2774777 Specdb::MsMs 2774778 Specdb::MsMs 2774779 Specdb::MsMs 2906526 Specdb::MsMs 2906527 Specdb::MsMs 2906528 Specdb::MsMs 3064316 Specdb::MsMs 3064317 Specdb::MsMs 3064318 Specdb::MsMs 3115154 Specdb::MsMs 3115155 Specdb::MsMs 3115156 74859005 131803196 FDB066806