1.0 2020-03-04 22:36:01 UTC 2020-04-22 16:44:31 UTC BMDB0071591 BMDB71591 TG(22:0/i-20:0/i-20:0) 1-behenoyl-2-isoeicosanoyl-3-isoeicosanoyl-glycerol TG(22:0/i-20:0/i-20:0) TG(62:0) Tag(22:0/i-20:0/i-20:0) Tag(62:0) Triacylglycerol(22:0/i-20:0/i-20:0) Triacylglycerol(62:0) Triacylglycerol Triglyceride 1-docosanoyl-2-isoeicosanoyl-3-isoeicosanoyl-glycerol Tracylglycerol(22:0/i-20:0/i-20:0) Tracylglycerol(62:0) C65H126O6 1003.717 1002.955441777 (2S)-2,3-bis[(18-methylnonadecanoyl)oxy]propyl docosanoate (2S)-2,3-bis[(18-methylnonadecanoyl)oxy]propyl docosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C InChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-55-63(66)69-58-62(71-65(68)57-52-47-42-37-32-27-22-20-24-29-34-39-44-49-54-61(4)5)59-70-64(67)56-51-46-41-36-31-26-21-19-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m0/s1 IFQMSBSQFBQASP-PNVGIOEQSA-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 10.43 ALOGPS logs -7.95 ALOGPS logp 24.83 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis[(18-methylnonadecanoyl)oxy]propyl docosanoate ChemAxon average_mass 1003.717 ChemAxon mono_mass 1002.955441777 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C ChemAxon formula C65H126O6 ChemAxon inchi InChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-55-63(66)69-58-62(71-65(68)57-52-47-42-37-32-27-22-20-24-29-34-39-44-49-54-61(4)5)59-70-64(67)56-51-46-41-36-31-26-21-19-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m0/s1 ChemAxon inchikey IFQMSBSQFBQASP-PNVGIOEQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 305.6 ChemAxon polarizability 138.7 ChemAxon rotatable_bond_count 62 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 652417 Specdb::MsMs 652418 Specdb::MsMs 652419 Specdb::MsMs 957664 Specdb::MsMs 957665 Specdb::MsMs 957666 Specdb::MsMs 2571587 Specdb::MsMs 2571588 Specdb::MsMs 2571589 Specdb::MsMs 2621813 Specdb::MsMs 2621814 Specdb::MsMs 2621815 Specdb::MsMs 2721936 Specdb::MsMs 2721937 Specdb::MsMs 2721938 Specdb::MsMs 3055985 Specdb::MsMs 3055986 Specdb::MsMs 3055987 Specdb::MsMs 3110585 Specdb::MsMs 3110586 Specdb::MsMs 3110587 FDB040223 131775570